data_5987
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Interaction of the TAZ1 domain of CREB-binding protein with the activation
domain of CITED2: Regulation by competition between intrinsically unstructured
ligands for non-identical binding sites
;
_BMRB_accession_number 5987
_BMRB_flat_file_name bmr5987.str
_Entry_type original
_Submission_date 2003-10-28
_Accession_date 2003-10-28
_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 'De Guzman' Roberto N. .
2 Martinez-Yamout Maria . .
3 Dyson 'H. Jane' . .
4 Wright Peter E. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 759
"13C chemical shifts" 481
"15N chemical shifts" 145
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2004-02-13 original author .
stop_
_Original_release_date 2004-02-13
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Interaction of the TAZ1 domain of the CREB-binding protein with the activation
domain of CITED2: Regulation by competition between intrinsically unstructured
ligands for non-identical binding sites
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 14594809
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 'De Guzman' Roberto N. .
2 Martinez-Yamout Maria . .
3 Dyson 'H. Jane' . .
4 Wright Peter E. .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_volume 279
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 3042
_Page_last 3049
_Year 2004
_Details .
loop_
_Keyword
CBP
TAZ1
CITED2
NMR
stop_
save_
##################################
# Molecular system description #
##################################
save_system_CBP_CITED2
_Saveframe_category molecular_system
_Mol_system_name 'CBP TAZ1 domain and CITED2 CAD'
_Abbreviation_common 'CBP, CITED2'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'CITED2 CAD' $CITED2_CAD
'CBP TAZ1' $CBP_TAZ1
'ZINC (II) ION, 1' $ZN
'ZINC (II) ION, 2' $ZN
'ZINC (II) ION, 3' $ZN
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'other bound and free'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_CITED2_CAD
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'CITED2 C-terminal activation domain'
_Abbreviation_common 'CITED2 CAD'
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 51
_Mol_residue_sequence
;
MTDFIDEEVLMSLVIEMGLD
RIKELPELWLGQNEFDFMTD
FVCKQQPSRVS
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 219 MET 2 220 THR 3 221 ASP 4 222 PHE 5 223 ILE
6 224 ASP 7 225 GLU 8 226 GLU 9 227 VAL 10 228 LEU
11 229 MET 12 230 SER 13 231 LEU 14 232 VAL 15 233 ILE
16 234 GLU 17 235 MET 18 236 GLY 19 237 LEU 20 238 ASP
21 239 ARG 22 240 ILE 23 241 LYS 24 242 GLU 25 243 LEU
26 244 PRO 27 245 GLU 28 246 LEU 29 247 TRP 30 248 LEU
31 249 GLY 32 250 GLN 33 251 ASN 34 252 GLU 35 253 PHE
36 254 ASP 37 255 PHE 38 256 MET 39 257 THR 40 258 ASP
41 259 PHE 42 260 VAL 43 261 CYS 44 262 LYS 45 263 GLN
46 264 GLN 47 265 PRO 48 266 SER 49 267 ARG 50 268 VAL
51 269 SER
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
save_CBP_TAZ1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'CBP TAZ1 domain'
_Abbreviation_common TAZ1
_Molecular_mass .
_Mol_thiol_state 'all other bound'
_Details .
_Residue_count 100
_Mol_residue_sequence
;
ATGPTADPEKRKLIQQQLVL
LLHAHKCQRREQANGEVRAC
SLPHCRTMKNVLNHMTHCQA
GKACQVAHCASSRQIISHWK
NCTRHDCPVCLPLKNASDKR
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 340 ALA 2 341 THR 3 342 GLY 4 343 PRO 5 344 THR
6 345 ALA 7 346 ASP 8 347 PRO 9 348 GLU 10 349 LYS
11 350 ARG 12 351 LYS 13 352 LEU 14 353 ILE 15 354 GLN
16 355 GLN 17 356 GLN 18 357 LEU 19 358 VAL 20 359 LEU
21 360 LEU 22 361 LEU 23 362 HIS 24 363 ALA 25 364 HIS
26 365 LYS 27 366 CYS 28 367 GLN 29 368 ARG 30 369 ARG
31 370 GLU 32 371 GLN 33 372 ALA 34 373 ASN 35 374 GLY
36 375 GLU 37 376 VAL 38 377 ARG 39 378 ALA 40 379 CYS
41 380 SER 42 381 LEU 43 382 PRO 44 383 HIS 45 384 CYS
46 385 ARG 47 386 THR 48 387 MET 49 388 LYS 50 389 ASN
51 390 VAL 52 391 LEU 53 392 ASN 54 393 HIS 55 394 MET
56 395 THR 57 396 HIS 58 397 CYS 59 398 GLN 60 399 ALA
61 400 GLY 62 401 LYS 63 402 ALA 64 403 CYS 65 404 GLN
66 405 VAL 67 406 ALA 68 407 HIS 69 408 CYS 70 409 ALA
71 410 SER 72 411 SER 73 412 ARG 74 413 GLN 75 414 ILE
76 415 ILE 77 416 SER 78 417 HIS 79 418 TRP 80 419 LYS
81 420 ASN 82 421 CYS 83 422 THR 84 423 ARG 85 424 HIS
86 425 ASP 87 426 CYS 88 427 PRO 89 428 VAL 90 429 CYS
91 430 LEU 92 431 PRO 93 432 LEU 94 433 LYS 95 434 ASN
96 435 ALA 97 436 SER 98 437 ASP 99 438 LYS 100 439 ARG
stop_
_Sequence_homology_query_date 2008-08-19
_Sequence_homology_query_revised_last_date 2008-08-19
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
SWISS-PROT P45481 'CREB-binding protein' 100.00 2441 99.00 99.00 3.97e-47
SWISS-PROT Q92793 'CREB-binding protein' 100.00 2442 100.00 100.00 4.00e-48
REF NP_596872 'CREB binding protein [Rattus norvegicus]' 100.00 2442 100.00 100.00 3.56e-48
REF XP_001095225 'PREDICTED: CREB binding protein [Macaca mulatta]' 100.00 2442 100.00 100.00 3.84e-48
REF NP_001073315 'CREB binding protein isoform b [Homo sapiens]' 65.00 2404 100.00 100.00 4.53e-25
REF NP_004371 'CREB binding protein isoform a [Homo sapiens]' 100.00 2442 100.00 100.00 4.00e-48
PRF 1923401A 'protein CBP' 100.00 2441 99.00 99.00 3.42e-47
REF NP_001020603 'CREB binding protein [Mus musculus]' 100.00 2441 100.00 100.00 3.59e-48
GenBank AAC51770 'CREB-binding protein' 100.00 2442 100.00 100.00 3.87e-48
GenBank AAH72594 'Crebbp protein [Mus musculus]' 100.00 1589 100.00 100.00 1.46e-55
GenBank AAC08447 'CBP [Homo sapiens]' 100.00 555 100.00 100.00 2.03e-55
GenBank AAC51331 'CREB-binding protein [Homo sapiens]' 100.00 2442 100.00 100.00 4.00e-48
DBJ BAG65526 'unnamed protein product [Homo sapiens]' 53.00 1198 100.00 100.00 5.63e-26
GenBank AAB28651 'CREB-binding protein; CBP [Mus sp.]' 100.00 2441 99.00 99.00 3.97e-47
PDB 1U2N 'Structure Cbp Taz1 Domain' 99.00 100 98.99 98.99 8.48e-50
DBJ BAE06125 'CREBBP variant protein [Homo sapiens]' 65.00 2472 100.00 100.00 4.00e-25
PDB 1L8C 'Structural Basis For Hif-1alphaCBP RECOGNITION IN THE Cellular Hypoxic Response' 94.00 95 100.00 100.00 1.53e-47
PDB 1R8U 'Nmr Structure Of Cbp Taz1CITED2 COMPLEX' 99.00 100 100.00 100.00 8.41e-51
BMRB 5327 'CREB-binding protein' 95.00 95 100.00 100.00 4.04e-48
BMRB 6268 'CBP TAZ1 domain' 100.00 100 100.00 100.00 2.00e-51
stop_
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "ZN (ZINC ION)"
_BMRB_code .
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Jun 20 10:37:44 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$CITED2_CAD Human 9606 Eukaryota Metazoa Homo sapiens
$CBP_TAZ1 Mouse 10090 Eukaryota Metazoa Mus musculus
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
$CITED2_CAD 'recombinant technology' . . . . .
$CBP_TAZ1 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$CITED2_CAD 0.5 mM 0.5 0.5 '[U-13C; U-15N]'
$CBP_TAZ1 0.5 mM 0.5 0.5 .
Tris-d11 10 mM . . .
NaN3 2 mM . . .
D2O 10 % . . .
H2O 90 % . . .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$CITED2_CAD 0.5 mM .
$CBP_TAZ1 0.5 mM '[U-13C; U-15N]'
Tris-d11 10 mM .
NaN3 2 mM .
D2O 10 % .
H2O 90 % .
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer BRUKER
_Model AVANCE
_Field_strength 900
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer BRUKER
_Model AVANCE
_Field_strength 800
_Details .
save_
save_NMR_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer BRUKER
_Model DRX
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_HNCA_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label .
save_
save_3D_CBCACONH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCACONH'
_Sample_label .
save_
save_3D_HNCACB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label .
save_
save_3D_HCCH-TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label .
save_
save_3D_HCCH-COSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY'
_Sample_label .
save_
save_3D_1H-15N_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label .
save_
save_3D_1H-13C_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label .
save_
save_2D_HSQC_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HSQC'
_Sample_label .
save_
save_2D_1H-13C_HMQC_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HMQC'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCACONH'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HMQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.8 0.2 n/a
temperature 298 1 K
'ionic strength' 16 0.02 mM
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'CITED2 CAD'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 MET CA C 54.516 0.1 1
2 . 1 MET HA H 4.040 0.02 1
3 . 1 MET CB C 32.590 0.1 1
4 . 1 MET HB2 H 1.943 0.02 2
5 . 1 MET CG C 30.551 0.1 1
6 . 1 MET HG2 H 2.423 0.02 2
7 . 1 MET CE C 16.543 0.1 1
8 . 1 MET HE H 1.955 0.02 1
9 . 2 THR CA C 61.215 0.1 1
10 . 2 THR HA H 4.350 0.02 1
11 . 2 THR CB C 69.146 0.1 1
12 . 2 THR HB H 4.118 0.02 1
13 . 2 THR CG2 C 21.090 0.1 1
14 . 2 THR HG2 H 1.109 0.02 1
15 . 3 ASP CA C 53.871 0.1 1
16 . 3 ASP HA H 4.569 0.02 1
17 . 3 ASP CB C 40.772 0.1 1
18 . 3 ASP HB2 H 2.583 0.02 2
19 . 4 PHE N N 117.010 0.1 1
20 . 4 PHE H H 8.249 0.02 1
21 . 4 PHE CA C 57.647 0.1 1
22 . 4 PHE HA H 4.632 0.02 1
23 . 4 PHE CB C 39.247 0.1 1
24 . 4 PHE HB2 H 3.112 0.02 2
25 . 4 PHE CD1 C 130.549 0.1 2
26 . 4 PHE HD1 H 7.235 0.02 2
27 . 4 PHE CE1 C 130.338 0.1 2
28 . 4 PHE HE1 H 7.307 0.02 2
29 . 5 ILE N N 121.470 0.1 1
30 . 5 ILE H H 7.532 0.02 1
31 . 5 ILE CA C 59.769 0.1 1
32 . 5 ILE HA H 4.238 0.02 1
33 . 5 ILE CB C 39.145 0.1 1
34 . 5 ILE HB H 1.791 0.02 1
35 . 5 ILE CG1 C 27.461 0.1 2
36 . 5 ILE HG12 H 1.546 0.02 9
37 . 5 ILE HG13 H 1.227 0.02 9
38 . 5 ILE CD1 C 13.412 0.1 1
39 . 5 ILE HD1 H 0.875 0.02 1
40 . 5 ILE CG2 C 17.209 0.1 2
41 . 5 ILE HG2 H 0.876 0.02 1
42 . 6 ASP N N 127.108 0.1 1
43 . 6 ASP H H 8.586 0.02 1
44 . 6 ASP CA C 53.818 0.1 1
45 . 6 ASP HA H 4.526 0.02 1
46 . 6 ASP CB C 41.902 0.1 1
47 . 6 ASP HB2 H 2.804 0.02 2
48 . 6 ASP HB3 H 2.766 0.02 2
49 . 7 GLU N N 125.271 0.1 1
50 . 7 GLU H H 9.075 0.02 1
51 . 7 GLU CA C 59.485 0.1 1
52 . 7 GLU HA H 3.920 0.02 1
53 . 7 GLU CB C 29.604 0.1 1
54 . 7 GLU HB2 H 2.103 0.02 2
55 . 7 GLU CG C 36.352 0.1 1
56 . 7 GLU HG2 H 2.332 0.02 2
57 . 8 GLU N N 120.027 0.1 1
58 . 8 GLU H H 8.765 0.02 1
59 . 8 GLU CA C 58.880 0.1 1
60 . 8 GLU HA H 4.166 0.02 1
61 . 8 GLU CB C 28.510 0.1 1
62 . 8 GLU HB2 H 2.170 0.02 2
63 . 8 GLU HB3 H 2.118 0.02 2
64 . 8 GLU CG C 35.956 0.1 1
65 . 8 GLU HG2 H 2.392 0.02 2
66 . 8 GLU HG3 H 2.330 0.02 2
67 . 9 VAL N N 122.303 0.1 1
68 . 9 VAL H H 7.709 0.02 1
69 . 9 VAL CA C 65.179 0.1 1
70 . 9 VAL HA H 3.756 0.02 1
71 . 9 VAL CB C 31.419 0.1 1
72 . 9 VAL HB H 2.208 0.02 1
73 . 9 VAL CG2 C 22.334 0.1 2
74 . 9 VAL HG2 H 1.118 0.02 1
75 . 9 VAL CG1 C 20.829 0.1 2
76 . 9 VAL HG1 H 0.938 0.02 1
77 . 10 LEU N N 119.611 0.1 1
78 . 10 LEU H H 7.905 0.02 1
79 . 10 LEU CA C 57.572 0.1 1
80 . 10 LEU HA H 3.981 0.02 1
81 . 10 LEU CB C 41.404 0.1 1
82 . 10 LEU HB2 H 1.698 0.02 2
83 . 10 LEU HB3 H 1.644 0.02 2
84 . 10 LEU CG C 26.493 0.1 1
85 . 10 LEU HG H 1.673 0.02 1
86 . 10 LEU CD1 C 24.319 0.1 2
87 . 10 LEU HD1 H 0.817 0.02 1
88 . 11 MET N N 116.935 0.1 1
89 . 11 MET H H 8.154 0.02 1
90 . 11 MET CA C 57.155 0.1 1
91 . 11 MET HA H 4.253 0.02 1
92 . 11 MET CB C 30.816 0.1 1
93 . 11 MET HB2 H 2.200 0.02 2
94 . 11 MET CG C 31.931 0.1 1
95 . 11 MET HG2 H 2.731 0.02 2
96 . 11 MET CE C 16.379 0.1 1
97 . 11 MET HE H 2.072 0.02 1
98 . 12 SER N N 114.901 0.1 1
99 . 12 SER H H 7.929 0.02 1
100 . 12 SER CA C 61.366 0.1 1
101 . 12 SER HA H 4.233 0.02 1
102 . 12 SER CB C 62.045 0.1 1
103 . 12 SER HB2 H 4.063 0.02 2
104 . 13 LEU N N 123.911 0.1 1
105 . 13 LEU H H 7.888 0.02 1
106 . 13 LEU CA C 57.362 0.1 1
107 . 13 LEU HA H 4.170 0.02 1
108 . 13 LEU CB C 41.967 0.1 1
109 . 13 LEU HB2 H 2.024 0.02 2
110 . 13 LEU HB3 H 1.487 0.02 2
111 . 13 LEU CG C 26.561 0.1 1
112 . 13 LEU HG H 1.805 0.02 1
113 . 13 LEU CD1 C 23.291 0.1 2
114 . 13 LEU HD1 H 0.827 0.02 1
115 . 13 LEU CD2 C 25.679 0.1 2
116 . 13 LEU HD2 H 0.823 0.02 1
117 . 14 VAL N N 120.053 0.1 1
118 . 14 VAL H H 8.187 0.02 1
119 . 14 VAL CA C 66.375 0.1 1
120 . 14 VAL HA H 3.415 0.02 1
121 . 14 VAL CB C 31.154 0.1 1
122 . 14 VAL HB H 2.477 0.02 1
123 . 14 VAL CG2 C 22.397 0.1 2
124 . 14 VAL HG2 H 0.888 0.02 1
125 . 14 VAL CG1 C 21.771 0.1 2
126 . 14 VAL HG1 H 0.778 0.02 1
127 . 15 ILE N N 118.188 0.1 1
128 . 15 ILE H H 7.630 0.02 1
129 . 15 ILE CA C 63.094 0.1 1
130 . 15 ILE HA H 3.795 0.02 1
131 . 15 ILE CB C 37.271 0.1 1
132 . 15 ILE HB H 1.961 0.02 1
133 . 15 ILE CG1 C 27.983 0.1 2
134 . 15 ILE HG12 H 1.602 0.02 9
135 . 15 ILE HG13 H 1.291 0.02 9
136 . 15 ILE CD1 C 11.508 0.1 1
137 . 15 ILE HD1 H 0.787 0.02 1
138 . 15 ILE CG2 C 16.738 0.1 2
139 . 15 ILE HG2 H 0.928 0.02 1
140 . 16 GLU N N 124.057 0.1 1
141 . 16 GLU H H 8.656 0.02 1
142 . 16 GLU CA C 59.091 0.1 1
143 . 16 GLU HA H 4.030 0.02 1
144 . 16 GLU CB C 29.350 0.1 1
145 . 16 GLU HB2 H 2.232 0.02 2
146 . 16 GLU HB3 H 2.130 0.02 2
147 . 16 GLU CG C 35.194 0.1 1
148 . 16 GLU HG2 H 2.405 0.02 2
149 . 16 GLU HG3 H 2.293 0.02 2
150 . 17 MET N N 114.125 0.1 1
151 . 17 MET H H 8.410 0.02 1
152 . 17 MET CA C 55.904 0.1 1
153 . 17 MET HA H 4.350 0.02 1
154 . 17 MET CB C 33.042 0.1 1
155 . 17 MET HB2 H 2.004 0.02 2
156 . 17 MET HB3 H 2.214 0.02 2
157 . 17 MET CG C 33.501 0.1 1
158 . 17 MET HG2 H 2.815 0.02 2
159 . 17 MET HG3 H 2.586 0.02 2
160 . 17 MET CE C 17.609 0.1 1
161 . 17 MET HE H 1.996 0.02 1
162 . 18 GLY N N 107.654 0.1 1
163 . 18 GLY H H 7.911 0.02 1
164 . 18 GLY CA C 45.759 0.1 1
165 . 18 GLY HA3 H 3.996 0.02 2
166 . 18 GLY HA2 H 4.135 0.02 2
167 . 19 LEU N N 119.039 0.1 1
168 . 19 LEU H H 8.322 0.02 1
169 . 19 LEU CA C 56.194 0.1 1
170 . 19 LEU HA H 4.078 0.02 1
171 . 19 LEU CB C 41.192 0.1 1
172 . 19 LEU HB2 H 1.569 0.02 2
173 . 19 LEU HB3 H 1.849 0.02 2
174 . 19 LEU CD1 C 22.880 0.1 2
175 . 19 LEU HD1 H 0.836 0.02 1
176 . 19 LEU CD2 C 25.552 0.1 2
177 . 19 LEU HD2 H 0.955 0.02 1
178 . 20 ASP N N 114.357 0.1 1
179 . 20 ASP H H 9.257 0.02 1
180 . 20 ASP CA C 54.100 0.1 1
181 . 20 ASP HA H 4.204 0.02 1
182 . 20 ASP CB C 38.595 0.1 1
183 . 20 ASP HB2 H 2.669 0.02 2
184 . 20 ASP HB3 H 2.266 0.02 2
185 . 21 ARG N N 117.358 0.1 1
186 . 21 ARG H H 7.385 0.02 1
187 . 21 ARG CA C 54.771 0.1 1
188 . 21 ARG HA H 4.446 0.02 1
189 . 21 ARG CB C 31.117 0.1 1
190 . 21 ARG HB2 H 1.966 0.02 2
191 . 21 ARG HB3 H 1.697 0.02 2
192 . 21 ARG CG C 26.600 0.1 1
193 . 21 ARG HG2 H 1.554 0.02 2
194 . 21 ARG CD C 42.737 0.1 1
195 . 21 ARG HD2 H 3.147 0.02 2
196 . 22 ILE N N 119.611 0.1 1
197 . 22 ILE H H 7.166 0.02 1
198 . 22 ILE CA C 61.375 0.1 1
199 . 22 ILE HA H 4.074 0.02 1
200 . 22 ILE CB C 38.258 0.1 1
201 . 22 ILE HB H 1.848 0.02 1
202 . 22 ILE CG1 C 26.986 0.1 2
203 . 22 ILE HG12 H 1.626 0.02 9
204 . 22 ILE HG13 H 1.178 0.02 9
205 . 22 ILE CD1 C 13.181 0.1 1
206 . 22 ILE HD1 H 0.811 0.02 1
207 . 22 ILE CG2 C 17.182 0.1 2
208 . 22 ILE HG2 H 0.884 0.02 1
209 . 23 LYS N N 118.393 0.1 1
210 . 23 LYS H H 7.793 0.02 1
211 . 23 LYS CA C 57.119 0.1 1
212 . 23 LYS HA H 4.314 0.02 1
213 . 23 LYS CB C 32.774 0.1 1
214 . 23 LYS HB2 H 1.933 0.02 2
215 . 23 LYS HB3 H 1.851 0.02 2
216 . 23 LYS CG C 24.521 0.1 1
217 . 23 LYS HG2 H 1.524 0.02 2
218 . 23 LYS HG3 H 1.445 0.02 2
219 . 23 LYS CD C 28.445 0.1 1
220 . 23 LYS HD2 H 1.698 0.02 2
221 . 23 LYS CE C 41.427 0.1 1
222 . 23 LYS HE2 H 3.009 0.02 2
223 . 24 GLU N N 121.781 0.1 1
224 . 24 GLU H H 8.351 0.02 1
225 . 24 GLU CA C 54.408 0.1 1
226 . 24 GLU HA H 4.481 0.02 1
227 . 24 GLU CB C 31.152 0.1 1
228 . 24 GLU HB2 H 1.848 0.02 2
229 . 24 GLU HB3 H 1.915 0.02 2
230 . 24 GLU CG C 35.265 0.1 1
231 . 24 GLU HG2 H 2.152 0.02 2
232 . 25 LEU N N 126.436 0.1 1
233 . 25 LEU H H 8.402 0.02 1
234 . 25 LEU CA C 51.009 0.1 1
235 . 25 LEU HA H 4.368 0.02 1
236 . 25 LEU CB C 41.535 0.1 1
237 . 25 LEU HB2 H 1.316 0.02 2
238 . 25 LEU HB3 H 0.479 0.02 2
239 . 25 LEU CG C 25.861 0.1 1
240 . 25 LEU HG H 1.046 0.02 1
241 . 25 LEU CD1 C 24.063 0.1 2
242 . 25 LEU HD1 H 0.476 0.02 1
243 . 25 LEU CD2 C 24.273 0.1 2
244 . 25 LEU HD2 H 0.243 0.02 1
245 . 26 PRO CA C 62.179 0.1 1
246 . 26 PRO HA H 4.354 0.02 1
247 . 26 PRO CB C 31.616 0.1 1
248 . 26 PRO HB2 H 2.213 0.02 2
249 . 26 PRO HB3 H 1.690 0.02 2
250 . 26 PRO CG C 27.332 0.1 1
251 . 26 PRO HG2 H 2.009 0.02 2
252 . 26 PRO CD C 50.265 0.1 1
253 . 26 PRO HD2 H 3.871 0.02 2
254 . 26 PRO HD3 H 3.486 0.02 2
255 . 27 GLU N N 121.643 0.1 1
256 . 27 GLU H H 8.392 0.02 1
257 . 27 GLU CA C 54.913 0.1 1
258 . 27 GLU HA H 4.249 0.02 1
259 . 27 GLU CG C 36.005 0.1 1
260 . 27 GLU HG2 H 2.098 0.02 2
261 . 28 LEU N N 125.900 0.1 1
262 . 28 LEU H H 9.295 0.02 1
263 . 28 LEU CA C 53.390 0.1 1
264 . 28 LEU HA H 4.481 0.02 1
265 . 28 LEU CB C 42.819 0.1 1
266 . 28 LEU HB2 H 1.537 0.02 2
267 . 28 LEU HB3 H 1.115 0.02 2
268 . 28 LEU CG C 26.559 0.1 1
269 . 28 LEU HG H 1.661 0.02 1
270 . 28 LEU CD1 C 22.917 0.1 2
271 . 28 LEU HD1 H 0.705 0.02 1
272 . 28 LEU CD2 C 25.315 0.1 2
273 . 28 LEU HD2 H 0.663 0.02 1
274 . 29 TRP N N 124.387 0.1 1
275 . 29 TRP H H 8.788 0.02 1
276 . 29 TRP CA C 55.610 0.1 1
277 . 29 TRP HA H 4.834 0.02 1
278 . 29 TRP CB C 29.827 0.1 1
279 . 29 TRP HB2 H 3.313 0.02 2
280 . 29 TRP HB3 H 2.936 0.02 2
281 . 29 TRP CD1 C 126.642 0.1 2
282 . 29 TRP HD1 H 7.132 0.02 1
283 . 29 TRP NE1 N 129.659 0.1 1
284 . 29 TRP HE1 H 10.182 0.02 2
285 . 29 TRP CZ2 C 113.386 0.1 2
286 . 29 TRP HZ2 H 7.410 0.02 2
287 . 29 TRP CH2 C 123.211 0.1 1
288 . 29 TRP HH2 H 7.081 0.02 1
289 . 29 TRP CZ3 C 121.008 0.1 2
290 . 29 TRP HZ3 H 7.076 0.02 2
291 . 29 TRP CE3 C 127.912 0.1 2
292 . 29 TRP HE3 H 7.041 0.02 2
293 . 30 LEU N N 121.679 0.1 1
294 . 30 LEU H H 8.373 0.02 1
295 . 30 LEU CA C 53.978 0.1 1
296 . 30 LEU HA H 4.363 0.02 1
297 . 30 LEU CB C 41.828 0.1 1
298 . 30 LEU HB2 H 1.637 0.02 2
299 . 30 LEU HB3 H 1.436 0.02 2
300 . 30 LEU CG C 26.852 0.1 1
301 . 30 LEU HG H 1.504 0.02 1
302 . 30 LEU CD1 C 25.459 0.1 2
303 . 30 LEU HD1 H 0.799 0.02 1
304 . 30 LEU CD2 C 23.156 0.1 2
305 . 30 LEU HD2 H 0.703 0.02 1
306 . 31 GLY N N 109.881 0.1 1
307 . 31 GLY H H 8.570 0.02 1
308 . 31 GLY CA C 44.196 0.1 1
309 . 31 GLY HA3 H 3.988 0.02 2
310 . 31 GLY HA2 H 3.850 0.02 2
311 . 32 GLN N N 119.512 0.1 1
312 . 32 GLN H H 8.505 0.02 1
313 . 32 GLN CA C 56.184 0.1 1
314 . 32 GLN HA H 4.214 0.02 1
315 . 32 GLN CB C 28.850 0.1 1
316 . 32 GLN HB2 H 1.968 0.02 2
317 . 32 GLN HB3 H 2.103 0.02 2
318 . 32 GLN CG C 33.246 0.1 1
319 . 32 GLN HG2 H 2.342 0.02 2
320 . 32 GLN NE2 N 112.698 0.1 1
321 . 32 GLN HE21 H 7.593 0.02 2
322 . 32 GLN HE22 H 6.839 0.02 2
323 . 33 ASN N N 117.329 0.1 1
324 . 33 ASN H H 8.497 0.02 1
325 . 33 ASN CA C 52.807 0.1 1
326 . 33 ASN HA H 4.698 0.02 1
327 . 33 ASN CB C 38.368 0.1 1
328 . 33 ASN HB2 H 2.836 0.02 2
329 . 33 ASN HB3 H 2.695 0.02 2
330 . 33 ASN ND2 N 113.249 0.1 1
331 . 33 ASN HD21 H 7.672 0.02 2
332 . 33 ASN HD22 H 6.916 0.02 2
333 . 34 GLU CA C 57.649 0.1 1
334 . 34 GLU HA H 3.895 0.02 1
335 . 34 GLU CB C 29.216 0.1 1
336 . 34 GLU HB2 H 1.851 0.02 2
337 . 34 GLU HB3 H 1.669 0.02 2
338 . 35 PHE N N 117.279 0.1 1
339 . 35 PHE H H 8.190 0.02 1
340 . 35 PHE CA C 57.584 0.1 1
341 . 35 PHE HA H 4.381 0.02 1
342 . 35 PHE CB C 38.590 0.1 1
343 . 35 PHE HB2 H 3.074 0.02 2
344 . 35 PHE HB3 H 2.914 0.02 2
345 . 35 PHE CD1 C 130.562 0.1 2
346 . 35 PHE HD1 H 7.111 0.02 2
347 . 35 PHE CE1 C 129.713 0.1 2
348 . 35 PHE HE1 H 7.132 0.02 2
349 . 36 ASP N N 120.813 0.1 1
350 . 36 ASP H H 7.855 0.02 1
351 . 36 ASP CA C 54.166 0.1 1
352 . 36 ASP HA H 4.572 0.02 1
353 . 36 ASP CB C 40.527 0.1 1
354 . 36 ASP HB2 H 2.645 0.02 2
355 . 36 ASP HB3 H 2.515 0.02 2
356 . 37 PHE N N 119.653 0.1 1
357 . 37 PHE H H 8.005 0.02 1
358 . 37 PHE CA C 58.106 0.1 1
359 . 37 PHE HA H 4.531 0.02 1
360 . 37 PHE CB C 38.977 0.1 1
361 . 37 PHE HB2 H 3.161 0.02 2
362 . 37 PHE HB3 H 3.079 0.02 2
363 . 37 PHE CD1 C 130.818 0.1 2
364 . 37 PHE HD1 H 7.197 0.02 2
365 . 38 MET N N 118.638 0.1 1
366 . 38 MET H H 8.162 0.02 1
367 . 38 MET CA C 55.481 0.1 1
368 . 38 MET HA H 4.440 0.02 1
369 . 38 MET CB C 32.242 0.1 1
370 . 38 MET HB2 H 2.042 0.02 2
371 . 38 MET CG C 31.990 0.1 1
372 . 38 MET HG2 H 2.504 0.02 2
373 . 38 MET HG3 H 2.371 0.02 2
374 . 38 MET CE C 16.755 0.1 1
375 . 38 MET HE H 1.965 0.02 1
376 . 39 THR N N 113.337 0.1 1
377 . 39 THR H H 7.947 0.02 1
378 . 39 THR CA C 62.232 0.1 1
379 . 39 THR HA H 4.250 0.02 1
380 . 39 THR CB C 68.983 0.1 1
381 . 39 THR HB H 4.192 0.02 1
382 . 39 THR CG2 C 21.279 0.1 1
383 . 39 THR HG2 H 1.112 0.02 1
384 . 40 ASP N N 121.807 0.1 1
385 . 40 ASP H H 8.197 0.02 1
386 . 40 ASP CA C 53.883 0.1 1
387 . 40 ASP HA H 4.570 0.02 1
388 . 41 PHE N N 119.464 0.1 1
389 . 41 PHE H H 7.971 0.02 1
390 . 41 PHE CA C 57.519 0.1 1
391 . 41 PHE HA H 4.576 0.02 1
392 . 41 PHE CB C 39.354 0.1 1
393 . 41 PHE HB2 H 3.059 0.02 2
394 . 41 PHE HB3 H 2.966 0.02 2
395 . 41 PHE CD1 C 130.596 0.1 2
396 . 41 PHE HD1 H 7.142 0.02 2
397 . 42 VAL N N 121.578 0.1 1
398 . 42 VAL H H 8.018 0.02 1
399 . 42 VAL CA C 61.867 0.1 1
400 . 42 VAL HA H 4.082 0.02 1
401 . 42 VAL CB C 32.772 0.1 1
402 . 42 VAL HB H 2.044 0.02 1
403 . 42 VAL CG2 C 20.475 0.1 2
404 . 42 VAL HG2 H 0.910 0.02 1
405 . 42 VAL CG1 C 20.860 0.1 2
406 . 42 VAL HG1 H 0.886 0.02 1
407 . 43 CYS N N 123.237 0.1 1
408 . 43 CYS H H 8.394 0.02 1
409 . 43 CYS CA C 57.962 0.1 1
410 . 43 CYS HA H 4.518 0.02 1
411 . 43 CYS CB C 27.482 0.1 1
412 . 43 CYS HB2 H 2.899 0.02 2
413 . 43 CYS HB3 H 2.852 0.02 2
414 . 44 LYS N N 124.678 0.1 1
415 . 44 LYS H H 8.466 0.02 1
416 . 44 LYS CA C 55.801 0.1 1
417 . 44 LYS HA H 4.318 0.02 1
418 . 44 LYS CB C 32.764 0.1 1
419 . 44 LYS HB2 H 1.832 0.02 2
420 . 44 LYS HB3 H 1.734 0.02 2
421 . 44 LYS CG C 25.844 0.1 1
422 . 44 LYS HG2 H 1.486 0.02 2
423 . 44 LYS CE C 41.414 0.1 1
424 . 44 LYS HE2 H 2.924 0.02 2
425 . 45 GLN N N 122.462 0.1 1
426 . 45 GLN H H 8.530 0.02 1
427 . 45 GLN CA C 55.133 0.1 1
428 . 45 GLN HA H 4.319 0.02 1
429 . 45 GLN CB C 29.150 0.1 1
430 . 45 GLN HB2 H 2.041 0.02 2
431 . 45 GLN HB3 H 1.935 0.02 2
432 . 45 GLN CG C 33.315 0.1 1
433 . 45 GLN HG2 H 2.320 0.02 2
434 . 45 GLN NE2 N 112.675 0.1 1
435 . 45 GLN HE21 H 7.507 0.02 2
436 . 45 GLN HE22 H 6.815 0.02 2
437 . 46 GLN N N 123.221 0.1 1
438 . 46 GLN H H 8.468 0.02 1
439 . 46 GLN CA C 53.167 0.1 1
440 . 46 GLN HA H 4.595 0.02 1
441 . 46 GLN CB C 28.497 0.1 1
442 . 46 GLN HB2 H 2.092 0.02 2
443 . 46 GLN HB3 H 1.912 0.02 2
444 . 46 GLN CG C 32.954 0.1 1
445 . 46 GLN HG2 H 2.372 0.02 2
446 . 46 GLN NE2 N 112.680 0.1 1
447 . 46 GLN HE21 H 7.541 0.02 2
448 . 46 GLN HE22 H 6.873 0.02 2
449 . 47 PRO CA C 62.653 0.1 1
450 . 47 PRO HA H 4.441 0.02 1
451 . 47 PRO CB C 31.754 0.1 1
452 . 47 PRO HB2 H 2.300 0.02 2
453 . 47 PRO HB3 H 1.910 0.02 2
454 . 47 PRO CG C 26.998 0.1 1
455 . 47 PRO HG2 H 2.008 0.02 2
456 . 47 PRO CD C 50.211 0.1 1
457 . 47 PRO HD2 H 3.771 0.02 2
458 . 47 PRO HD3 H 3.656 0.02 2
459 . 48 SER N N 116.369 0.1 1
460 . 48 SER H H 8.407 0.02 1
461 . 48 SER CA C 57.809 0.1 1
462 . 48 SER HA H 4.395 0.02 1
463 . 48 SER CB C 63.152 0.1 1
464 . 48 SER HB2 H 3.844 0.02 2
465 . 49 ARG N N 123.264 0.1 1
466 . 49 ARG H H 8.362 0.02 1
467 . 49 ARG CA C 55.407 0.1 1
468 . 49 ARG HA H 4.417 0.02 1
469 . 49 ARG CB C 30.631 0.1 1
470 . 49 ARG HB2 H 1.867 0.02 2
471 . 49 ARG HB3 H 1.754 0.02 2
472 . 49 ARG CG C 26.753 0.1 1
473 . 49 ARG HG2 H 1.616 0.02 2
474 . 49 ARG CD C 42.737 0.1 1
475 . 49 ARG HD2 H 3.175 0.02 2
476 . 50 VAL N N 121.697 0.1 1
477 . 50 VAL H H 8.233 0.02 1
478 . 50 VAL CA C 61.799 0.1 1
479 . 50 VAL HA H 4.181 0.02 1
480 . 50 VAL CB C 32.423 0.1 1
481 . 50 VAL HB H 2.106 0.02 1
482 . 50 VAL CG2 C 20.785 0.1 2
483 . 50 VAL HG2 H 0.941 0.02 1
484 . 50 VAL CG1 C 19.873 0.1 2
485 . 50 VAL HG1 H 0.920 0.02 1
486 . 51 SER N N 124.873 0.1 1
487 . 51 SER H H 7.930 0.02 1
488 . 51 SER CA C 59.364 0.1 1
489 . 51 SER HA H 4.251 0.02 1
490 . 51 SER CB C 64.280 0.1 1
491 . 51 SER HB2 H 3.818 0.02 2
stop_
save_
save_shift_set_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_2
stop_
_Sample_conditions_label $cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'CBP TAZ1'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 ALA CA C 51.665 0.1 1
2 . 1 ALA HA H 4.177 0.02 1
3 . 1 ALA CB C 19.360 0.1 1
4 . 1 ALA HB H 1.543 0.02 1
5 . 2 THR N N 111.470 0.1 1
6 . 2 THR H H 8.320 0.02 1
7 . 2 THR CA C 61.733 0.1 1
8 . 2 THR HA H 4.423 0.02 1
9 . 2 THR CB C 69.849 0.1 1
10 . 2 THR HB H 4.205 0.02 1
11 . 2 THR CG2 C 21.461 0.1 1
12 . 2 THR HG2 H 1.226 0.02 1
13 . 3 GLY N N 111.731 0.1 1
14 . 3 GLY H H 8.355 0.02 1
15 . 3 GLY CA C 44.476 0.1 1
16 . 3 GLY HA3 H 4.087 0.02 2
17 . 3 GLY HA2 H 4.158 0.02 2
18 . 4 PRO CA C 63.290 0.1 1
19 . 4 PRO HA H 4.479 0.02 1
20 . 4 PRO CB C 32.231 0.1 1
21 . 4 PRO HB2 H 2.247 0.02 2
22 . 4 PRO HB3 H 1.900 0.02 2
23 . 4 PRO CG C 27.167 0.1 1
24 . 4 PRO HG2 H 1.983 0.02 2
25 . 4 PRO CD C 49.755 0.1 1
26 . 4 PRO HD2 H 3.643 0.02 2
27 . 4 PRO HD3 H 3.593 0.02 2
28 . 5 THR N N 113.960 0.1 1
29 . 5 THR H H 8.265 0.02 1
30 . 5 THR CA C 61.768 0.1 1
31 . 5 THR HA H 4.290 0.02 1
32 . 5 THR CB C 69.704 0.1 1
33 . 5 THR HB H 4.168 0.02 1
34 . 5 THR CG2 C 21.591 0.1 1
35 . 5 THR HG2 H 1.192 0.02 1
36 . 6 ALA N N 126.443 0.1 1
37 . 6 ALA H H 8.267 0.02 1
38 . 6 ALA CA C 52.063 0.1 1
39 . 6 ALA HA H 4.298 0.02 1
40 . 6 ALA CB C 19.375 0.1 1
41 . 6 ALA HB H 1.324 0.02 1
42 . 7 ASP N N 121.679 0.1 1
43 . 7 ASP H H 8.350 0.02 1
44 . 7 ASP CA C 52.568 0.1 1
45 . 7 ASP HA H 4.836 0.02 1
46 . 7 ASP CB C 41.279 0.1 1
47 . 7 ASP HB2 H 2.799 0.02 2
48 . 7 ASP HB3 H 2.663 0.02 2
49 . 8 PRO CA C 64.788 0.1 1
50 . 8 PRO HA H 4.233 0.02 1
51 . 8 PRO CB C 32.067 0.1 1
52 . 8 PRO HB2 H 1.997 0.02 2
53 . 8 PRO HB3 H 2.355 0.02 2
54 . 8 PRO CG C 27.481 0.1 1
55 . 8 PRO HG2 H 2.080 0.02 2
56 . 8 PRO HG3 H 2.165 0.02 2
57 . 8 PRO CD C 50.918 0.1 1
58 . 8 PRO HD2 H 3.937 0.02 2
59 . 8 PRO HD3 H 3.900 0.02 2
60 . 9 GLU N N 119.230 0.1 1
61 . 9 GLU H H 8.265 0.02 1
62 . 9 GLU CA C 58.405 0.1 1
63 . 9 GLU HA H 4.171 0.02 1
64 . 9 GLU CB C 29.103 0.1 1
65 . 9 GLU HB2 H 2.118 0.02 2
66 . 9 GLU CG C 36.271 0.1 1
67 . 9 GLU HG2 H 2.346 0.02 2
68 . 9 GLU HG3 H 2.275 0.02 2
69 . 10 LYS N N 120.515 0.1 1
70 . 10 LYS H H 7.942 0.02 1
71 . 10 LYS CA C 59.157 0.1 1
72 . 10 LYS HA H 3.934 0.02 1
73 . 10 LYS CB C 32.583 0.1 1
74 . 10 LYS HB2 H 1.866 0.02 2
75 . 10 LYS HB3 H 1.798 0.02 2
76 . 10 LYS CG C 24.898 0.1 1
77 . 10 LYS HG2 H 1.469 0.02 2
78 . 10 LYS CD C 28.706 0.1 1
79 . 10 LYS HD2 H 1.629 0.02 2
80 . 10 LYS CE C 41.941 0.1 1
81 . 10 LYS HE2 H 2.940 0.02 2
82 . 11 ARG N N 117.605 0.1 1
83 . 11 ARG H H 8.067 0.02 1
84 . 11 ARG CA C 60.078 0.1 1
85 . 11 ARG HA H 3.697 0.02 1
86 . 11 ARG CB C 29.940 0.1 1
87 . 11 ARG HB2 H 1.871 0.02 2
88 . 11 ARG HB3 H 1.783 0.02 2
89 . 11 ARG CG C 27.236 0.1 1
90 . 11 ARG HG2 H 1.535 0.02 2
91 . 11 ARG HG3 H 1.417 0.02 2
92 . 11 ARG CD C 43.504 0.1 1
93 . 11 ARG HD2 H 3.071 0.02 2
94 . 12 LYS CA C 58.984 0.1 1
95 . 12 LYS HA H 4.188 0.02 1
96 . 12 LYS CB C 32.024 0.1 1
97 . 12 LYS HB2 H 1.913 0.02 2
98 . 12 LYS CG C 24.850 0.1 1
99 . 12 LYS HG2 H 1.556 0.02 2
100 . 12 LYS HG3 H 1.379 0.02 2
101 . 12 LYS CD C 29.059 0.1 1
102 . 12 LYS HD2 H 1.744 0.02 2
103 . 12 LYS CE C 41.778 0.1 1
104 . 12 LYS HE2 H 2.967 0.02 1
105 . 13 LEU N N 119.535 0.1 1
106 . 13 LEU H H 7.646 0.02 1
107 . 13 LEU CA C 57.810 0.1 1
108 . 13 LEU HA H 4.083 0.02 1
109 . 13 LEU CB C 41.367 0.1 1
110 . 13 LEU HB2 H 1.542 0.02 2
111 . 13 LEU HB3 H 2.035 0.02 2
112 . 13 LEU CG C 26.668 0.1 1
113 . 13 LEU HG H 1.971 0.02 1
114 . 13 LEU CD1 C 25.728 0.1 2
115 . 13 LEU HD1 H 0.904 0.02 1
116 . 13 LEU CD2 C 22.442 0.1 2
117 . 13 LEU HD2 H 0.874 0.02 1
118 . 14 ILE N N 120.325 0.1 1
119 . 14 ILE H H 8.063 0.02 1
120 . 14 ILE CA C 65.265 0.1 1
121 . 14 ILE HA H 3.386 0.02 1
122 . 14 ILE CB C 37.747 0.1 1
123 . 14 ILE HB H 1.936 0.02 1
124 . 14 ILE CD1 C 13.936 0.1 1
125 . 14 ILE HD1 H 0.566 0.02 1
126 . 14 ILE CG2 C 17.722 0.1 2
127 . 14 ILE HG2 H 0.769 0.02 1
128 . 15 GLN N N 120.754 0.1 1
129 . 15 GLN H H 7.926 0.02 1
130 . 15 GLN CA C 59.591 0.1 1
131 . 15 GLN HA H 3.754 0.02 1
132 . 15 GLN CB C 29.246 0.1 1
133 . 15 GLN HB2 H 1.905 0.02 2
134 . 15 GLN HB3 H 2.479 0.02 2
135 . 15 GLN CG C 34.224 0.1 1
136 . 15 GLN HG2 H 2.667 0.02 2
137 . 15 GLN HG3 H 2.561 0.02 2
138 . 15 GLN NE2 N 110.453 0.1 1
139 . 15 GLN HE21 H 7.756 0.02 2
140 . 15 GLN HE22 H 6.625 0.02 2
141 . 16 GLN N N 117.605 0.1 1
142 . 16 GLN H H 8.067 0.02 1
143 . 16 GLN CA C 59.292 0.1 1
144 . 16 GLN HA H 3.905 0.02 1
145 . 16 GLN CB C 28.690 0.1 1
146 . 16 GLN HB2 H 2.323 0.02 2
147 . 16 GLN HB3 H 1.966 0.02 2
148 . 16 GLN CG C 35.114 0.1 1
149 . 16 GLN HG2 H 2.726 0.02 2
150 . 16 GLN HG3 H 2.341 0.02 2
151 . 16 GLN NE2 N 109.467 0.1 1
152 . 16 GLN HE21 H 7.326 0.02 2
153 . 17 GLN N N 118.702 0.1 1
154 . 17 GLN H H 7.556 0.02 1
155 . 17 GLN CA C 60.226 0.1 1
156 . 17 GLN HA H 3.750 0.02 1
157 . 17 GLN CB C 31.891 0.1 1
158 . 17 GLN HB2 H 1.954 0.02 2
159 . 18 LEU N N 118.186 0.1 1
160 . 18 LEU H H 7.660 0.02 1
161 . 18 LEU CA C 58.480 0.1 1
162 . 18 LEU HA H 3.913 0.02 1
163 . 18 LEU CB C 41.026 0.1 1
164 . 18 LEU HB2 H 1.313 0.02 2
165 . 18 LEU HB3 H 2.105 0.02 2
166 . 18 LEU CG C 26.926 0.1 1
167 . 18 LEU HG H 1.035 0.02 1
168 . 18 LEU CD1 C 20.926 0.1 2
169 . 18 LEU HD1 H 0.506 0.02 1
170 . 18 LEU CD2 C 26.631 0.1 2
171 . 18 LEU HD2 H 0.812 0.02 1
172 . 19 VAL N N 118.217 0.1 1
173 . 19 VAL H H 8.223 0.02 1
174 . 19 VAL CA C 67.365 0.1 1
175 . 19 VAL HA H 3.246 0.02 1
176 . 19 VAL CB C 31.313 0.1 1
177 . 19 VAL HB H 2.041 0.02 1
178 . 19 VAL CG2 C 24.396 0.1 2
179 . 19 VAL HG2 H 0.988 0.02 1
180 . 19 VAL CG1 C 22.377 0.1 2
181 . 19 VAL HG1 H 0.784 0.02 1
182 . 20 LEU N N 116.737 0.1 1
183 . 20 LEU H H 8.508 0.02 1
184 . 20 LEU CA C 57.949 0.1 1
185 . 20 LEU HA H 3.936 0.02 1
186 . 20 LEU CB C 42.257 0.1 1
187 . 20 LEU HB2 H 1.824 0.02 2
188 . 20 LEU HB3 H 1.539 0.02 2
189 . 20 LEU CG C 27.224 0.1 1
190 . 20 LEU HG H 1.673 0.02 1
191 . 20 LEU CD1 C 24.660 0.1 2
192 . 20 LEU HD1 H 0.799 0.02 1
193 . 20 LEU CD2 C 25.135 0.1 2
194 . 20 LEU HD2 H 0.800 0.02 1
195 . 21 LEU N N 121.080 0.1 1
196 . 21 LEU H H 8.607 0.02 1
197 . 21 LEU CA C 58.716 0.1 1
198 . 21 LEU HA H 3.864 0.02 1
199 . 21 LEU CB C 43.013 0.1 1
200 . 21 LEU HB2 H 2.199 0.02 2
201 . 21 LEU HB3 H 1.208 0.02 2
202 . 21 LEU CG C 27.631 0.1 1
203 . 21 LEU HG H 1.859 0.02 1
204 . 21 LEU CD1 C 23.396 0.1 2
205 . 21 LEU HD1 H 0.986 0.02 1
206 . 21 LEU CD2 C 25.681 0.1 2
207 . 21 LEU HD2 H 0.961 0.02 1
208 . 22 LEU N N 118.902 0.1 1
209 . 22 LEU H H 8.328 0.02 1
210 . 22 LEU CA C 57.763 0.1 1
211 . 22 LEU HA H 3.871 0.02 1
212 . 22 LEU CB C 41.213 0.1 1
213 . 22 LEU HB2 H 1.732 0.02 2
214 . 22 LEU HB3 H 1.068 0.02 2
215 . 22 LEU CG C 25.968 0.1 1
216 . 22 LEU HG H 1.453 0.02 1
217 . 22 LEU CD1 C 20.947 0.1 2
218 . 22 LEU HD1 H 0.144 0.02 1
219 . 22 LEU CD2 C 25.404 0.1 2
220 . 22 LEU HD2 H -0.115 0.02 1
221 . 23 HIS N N 117.320 0.1 1
222 . 23 HIS H H 8.726 0.02 1
223 . 23 HIS CA C 60.623 0.1 1
224 . 23 HIS HA H 3.946 0.02 1
225 . 23 HIS CB C 27.449 0.1 1
226 . 23 HIS HB2 H 2.782 0.02 2
227 . 23 HIS HB3 H 3.416 0.02 2
228 . 23 HIS CD2 C 128.705 0.1 1
229 . 23 HIS HD2 H 7.163 0.02 2
230 . 23 HIS CE1 C 139.642 0.1 1
231 . 23 HIS HE1 H 7.998 0.02 1
232 . 24 ALA N N 122.181 0.1 1
233 . 24 ALA H H 9.074 0.02 1
234 . 24 ALA CA C 55.242 0.1 1
235 . 24 ALA HA H 3.972 0.02 1
236 . 24 ALA CB C 18.924 0.1 1
237 . 24 ALA HB H 1.484 0.02 1
238 . 25 HIS N N 116.663 0.1 1
239 . 25 HIS H H 8.171 0.02 1
240 . 25 HIS CA C 60.336 0.1 1
241 . 25 HIS HA H 4.035 0.02 1
242 . 25 HIS CB C 30.454 0.1 1
243 . 25 HIS HB2 H 3.134 0.02 2
244 . 25 HIS CD2 C 120.190 0.1 1
245 . 25 HIS HD2 H 6.973 0.02 2
246 . 25 HIS CE1 C 138.227 0.1 1
247 . 25 HIS HE1 H 7.785 0.02 1
248 . 26 LYS N N 117.982 0.1 1
249 . 26 LYS H H 7.255 0.02 1
250 . 26 LYS CA C 57.756 0.1 1
251 . 26 LYS HA H 3.881 0.02 1
252 . 26 LYS CG C 24.903 0.1 1
253 . 26 LYS HG2 H 1.476 0.02 2
254 . 26 LYS CE C 41.776 0.1 1
255 . 26 LYS HE2 H 2.957 0.02 2
256 . 27 CYS N N 120.130 0.1 1
257 . 27 CYS H H 8.417 0.02 1
258 . 27 CYS CA C 62.492 0.1 1
259 . 27 CYS HA H 3.709 0.02 1
260 . 27 CYS CB C 29.543 0.1 1
261 . 27 CYS HB2 H 2.041 0.02 2
262 . 27 CYS HB3 H 2.476 0.02 2
263 . 29 ARG CA C 57.808 0.1 1
264 . 29 ARG HA H 4.103 0.02 1
265 . 29 ARG CB C 29.715 0.1 1
266 . 29 ARG HB2 H 1.856 0.02 2
267 . 29 ARG HB3 H 1.763 0.02 2
268 . 29 ARG CG C 27.140 0.1 1
269 . 29 ARG HG2 H 1.579 0.02 2
270 . 29 ARG CD C 43.019 0.1 1
271 . 29 ARG HD2 H 3.104 0.02 2
272 . 30 ARG H H 8.241 0.02 1
273 . 30 ARG CA C 57.585 0.1 1
274 . 30 ARG HA H 4.203 0.02 1
275 . 30 ARG CB C 30.392 0.1 1
276 . 30 ARG HB2 H 1.894 0.02 2
277 . 30 ARG CD C 43.228 0.1 1
278 . 30 ARG HD2 H 3.230 0.02 2
279 . 31 GLU N N 119.000 0.1 1
280 . 31 GLU H H 7.938 0.02 1
281 . 31 GLU CA C 57.815 0.1 1
282 . 31 GLU HA H 4.181 0.02 1
283 . 31 GLU CB C 29.872 0.1 1
284 . 31 GLU HB2 H 2.081 0.02 2
285 . 31 GLU CG C 36.500 0.1 1
286 . 31 GLU HG2 H 2.382 0.02 2
287 . 31 GLU HG3 H 2.300 0.02 2
288 . 32 GLN N N 119.088 0.1 1
289 . 32 GLN H H 8.171 0.02 1
290 . 32 GLN CA C 56.432 0.1 1
291 . 32 GLN HA H 4.262 0.02 1
292 . 32 GLN CB C 29.035 0.1 1
293 . 32 GLN HB2 H 2.140 0.02 2
294 . 32 GLN HB3 H 2.068 0.02 2
295 . 32 GLN CG C 33.963 0.1 1
296 . 32 GLN HG2 H 2.319 0.02 2
297 . 32 GLN NE2 N 111.787 0.1 1
298 . 32 GLN HE21 H 7.492 0.02 2
299 . 32 GLN HE22 H 6.842 0.02 2
300 . 33 ALA N N 122.908 0.1 1
301 . 33 ALA H H 8.067 0.02 1
302 . 33 ALA CA C 53.249 0.1 1
303 . 33 ALA HA H 4.277 0.02 1
304 . 33 ALA CB C 18.931 0.1 1
305 . 33 ALA HB H 1.433 0.02 1
306 . 34 ASN N N 115.548 0.1 1
307 . 34 ASN H H 8.168 0.02 1
308 . 34 ASN CA C 53.132 0.1 1
309 . 34 ASN HA H 4.696 0.02 1
310 . 34 ASN CB C 38.767 0.1 1
311 . 34 ASN HB2 H 2.876 0.02 2
312 . 34 ASN ND2 N 112.344 0.1 1
313 . 34 ASN HD21 H 7.618 0.02 2
314 . 34 ASN HD22 H 6.936 0.02 2
315 . 35 GLY N N 108.994 0.1 1
316 . 35 GLY H H 8.264 0.02 1
317 . 35 GLY CA C 45.500 0.1 1
318 . 35 GLY HA3 H 3.903 0.02 2
319 . 35 GLY HA2 H 4.004 0.02 2
320 . 36 GLU N N 120.199 0.1 1
321 . 36 GLU H H 8.126 0.02 1
322 . 36 GLU CA C 55.952 0.1 1
323 . 36 GLU HA H 4.351 0.02 1
324 . 36 GLU CB C 30.358 0.1 1
325 . 36 GLU HB2 H 2.013 0.02 2
326 . 36 GLU HB3 H 1.912 0.02 2
327 . 36 GLU CG C 36.164 0.1 1
328 . 36 GLU HG2 H 2.211 0.02 2
329 . 36 GLU HG3 H 2.156 0.02 2
330 . 37 VAL N N 121.839 0.1 1
331 . 37 VAL H H 8.159 0.02 1
332 . 37 VAL CA C 62.198 0.1 1
333 . 37 VAL HA H 4.092 0.02 1
334 . 37 VAL CB C 32.665 0.1 1
335 . 37 VAL HB H 2.029 0.02 1
336 . 37 VAL CG2 C 20.671 0.1 2
337 . 37 VAL HG2 H 0.919 0.02 1
338 . 37 VAL CG1 C 21.169 0.1 2
339 . 37 VAL HG1 H 0.887 0.02 1
340 . 38 ARG N N 125.749 0.1 1
341 . 38 ARG H H 8.505 0.02 1
342 . 38 ARG CA C 55.323 0.1 1
343 . 38 ARG HA H 4.348 0.02 1
344 . 38 ARG CB C 30.997 0.1 1
345 . 38 ARG HB2 H 1.796 0.02 2
346 . 38 ARG HB3 H 1.709 0.02 2
347 . 38 ARG CD C 43.252 0.1 1
348 . 38 ARG HD2 H 3.190 0.02 2
349 . 39 ALA N N 126.684 0.1 1
350 . 39 ALA H H 8.445 0.02 1
351 . 39 ALA CA C 52.032 0.1 1
352 . 39 ALA HA H 4.234 0.02 1
353 . 39 ALA CB C 19.159 0.1 1
354 . 39 ALA HB H 1.307 0.02 1
355 . 40 CYS N N 124.296 0.1 1
356 . 40 CYS H H 8.493 0.02 1
357 . 40 CYS CA C 59.952 0.1 1
358 . 40 CYS HA H 4.294 0.02 1
359 . 40 CYS CB C 29.990 0.1 1
360 . 40 CYS HB2 H 2.812 0.02 2
361 . 41 SER N N 123.434 0.1 1
362 . 41 SER H H 8.676 0.02 1
363 . 41 SER CA C 58.058 0.1 1
364 . 41 SER HA H 4.511 0.02 1
365 . 41 SER CB C 63.670 0.1 1
366 . 41 SER HB2 H 4.023 0.02 2
367 . 41 SER HB3 H 3.830 0.02 2
368 . 42 LEU CA C 53.513 0.1 1
369 . 42 LEU HA H 4.489 0.02 1
370 . 42 LEU CB C 41.391 0.1 1
371 . 42 LEU HB2 H 1.325 0.02 2
372 . 42 LEU CG C 27.181 0.1 1
373 . 42 LEU HG H 1.476 0.02 1
374 . 42 LEU CD1 C 24.264 0.1 2
375 . 42 LEU HD1 H 0.371 0.02 1
376 . 42 LEU CD2 C 23.803 0.1 2
377 . 42 LEU HD2 H 0.388 0.02 1
378 . 43 PRO CA C 62.463 0.1 1
379 . 43 PRO HA H 4.660 0.02 1
380 . 43 PRO CB C 34.743 0.1 1
381 . 43 PRO HB2 H 2.362 0.02 2
382 . 43 PRO HB3 H 2.082 0.02 2
383 . 43 PRO CG C 24.799 0.1 1
384 . 43 PRO HG2 H 1.898 0.02 2
385 . 43 PRO HG3 H 1.811 0.02 2
386 . 43 PRO CD C 50.262 0.1 1
387 . 43 PRO HD2 H 3.561 0.02 2
388 . 43 PRO HD3 H 3.521 0.02 2
389 . 44 HIS N N 115.968 0.1 1
390 . 44 HIS H H 8.480 0.02 1
391 . 44 HIS CD2 C 117.661 0.1 1
392 . 44 HIS HD2 H 6.912 0.02 2
393 . 44 HIS CE1 C 138.346 0.1 1
394 . 44 HIS HE1 H 7.676 0.02 1
395 . 45 CYS N N 123.802 0.1 1
396 . 45 CYS H H 7.505 0.02 1
397 . 45 CYS CA C 63.910 0.1 1
398 . 45 CYS HA H 3.995 0.02 1
399 . 45 CYS CB C 29.217 0.1 1
400 . 45 CYS HB2 H 3.127 0.02 2
401 . 45 CYS HB3 H 2.741 0.02 2
402 . 46 ARG CA C 59.165 0.1 1
403 . 46 ARG HA H 3.925 0.02 1
404 . 46 ARG CB C 28.570 0.1 1
405 . 46 ARG HB2 H 1.987 0.02 2
406 . 46 ARG CG C 26.123 0.1 1
407 . 46 ARG HG2 H 1.769 0.02 2
408 . 46 ARG HG3 H 1.687 0.02 2
409 . 46 ARG CD C 42.556 0.1 1
410 . 46 ARG HD2 H 3.287 0.02 2
411 . 46 ARG HD3 H 3.250 0.02 2
412 . 47 THR N N 112.185 0.1 1
413 . 47 THR H H 7.815 0.02 1
414 . 47 THR CA C 65.940 0.1 1
415 . 47 THR HA H 3.939 0.02 1
416 . 47 THR CB C 68.306 0.1 1
417 . 47 THR HB H 4.327 0.02 1
418 . 47 THR CG2 C 21.892 0.1 1
419 . 47 THR HG2 H 1.234 0.02 1
420 . 48 MET N N 114.493 0.1 1
421 . 48 MET H H 7.465 0.02 1
422 . 48 MET CA C 56.731 0.1 1
423 . 48 MET HA H 4.509 0.02 1
424 . 48 MET CB C 32.210 0.1 1
425 . 48 MET HB2 H 2.213 0.02 2
426 . 48 MET HB3 H 1.838 0.02 2
427 . 48 MET CG C 33.836 0.1 1
428 . 48 MET HG2 H 2.586 0.02 2
429 . 48 MET CE C 18.180 0.1 1
430 . 48 MET HE H 1.614 0.02 1
431 . 49 LYS N N 122.495 0.1 1
432 . 49 LYS H H 9.267 0.02 1
433 . 49 LYS CA C 61.116 0.1 1
434 . 49 LYS HA H 3.873 0.02 1
435 . 49 LYS CB C 32.835 0.1 1
436 . 49 LYS HB2 H 2.042 0.02 2
437 . 49 LYS CG C 27.454 0.1 1
438 . 49 LYS HG2 H 1.209 0.02 2
439 . 49 LYS CD C 30.070 0.1 1
440 . 49 LYS HD2 H 1.648 0.02 2
441 . 49 LYS CE C 42.003 0.1 1
442 . 49 LYS HE2 H 3.210 0.02 2
443 . 49 LYS HE3 H 2.752 0.02 2
444 . 50 ASN N N 117.680 0.1 1
445 . 50 ASN H H 8.151 0.02 1
446 . 50 ASN CA C 55.881 0.1 1
447 . 50 ASN HA H 4.582 0.02 1
448 . 50 ASN CB C 37.205 0.1 1
449 . 50 ASN HB2 H 3.183 0.02 2
450 . 50 ASN HB3 H 2.933 0.02 2
451 . 50 ASN ND2 N 112.210 0.1 1
452 . 50 ASN HD21 H 6.968 0.02 2
453 . 50 ASN HD22 H 7.815 0.02 2
454 . 51 VAL N N 124.262 0.1 1
455 . 51 VAL H H 8.058 0.02 1
456 . 51 VAL CA C 67.122 0.1 1
457 . 51 VAL HA H 3.775 0.02 1
458 . 51 VAL CB C 31.594 0.1 1
459 . 51 VAL HB H 2.411 0.02 1
460 . 51 VAL CG2 C 21.055 0.1 2
461 . 51 VAL HG2 H 0.989 0.02 1
462 . 51 VAL CG1 C 23.602 0.1 2
463 . 51 VAL HG1 H 1.215 0.02 1
464 . 52 LEU N N 121.524 0.1 1
465 . 52 LEU H H 8.688 0.02 1
466 . 52 LEU CA C 58.343 0.1 1
467 . 52 LEU HA H 4.092 0.02 1
468 . 52 LEU CB C 41.352 0.1 1
469 . 52 LEU HB2 H 2.013 0.02 2
470 . 52 LEU HB3 H 1.500 0.02 2
471 . 52 LEU CG C 26.964 0.1 1
472 . 52 LEU HG H 1.825 0.02 1
473 . 52 LEU CD1 C 23.023 0.1 2
474 . 52 LEU HD1 H 0.873 0.02 1
475 . 52 LEU CD2 C 25.499 0.1 2
476 . 52 LEU HD2 H 0.829 0.02 1
477 . 53 ASN N N 117.301 0.1 1
478 . 53 ASN H H 8.215 0.02 1
479 . 53 ASN CA C 55.989 0.1 1
480 . 53 ASN HA H 4.528 0.02 1
481 . 53 ASN CB C 38.165 0.1 1
482 . 53 ASN HB2 H 2.952 0.02 2
483 . 53 ASN ND2 N 112.692 0.1 1
484 . 53 ASN HD21 H 7.801 0.02 2
485 . 53 ASN HD22 H 7.102 0.02 2
486 . 54 HIS N N 120.859 0.1 1
487 . 54 HIS H H 8.160 0.02 1
488 . 54 HIS CA C 59.403 0.1 1
489 . 54 HIS HA H 4.347 0.02 1
490 . 54 HIS CB C 27.478 0.1 1
491 . 54 HIS HB2 H 3.414 0.02 2
492 . 54 HIS HB3 H 3.641 0.02 2
493 . 54 HIS CD2 C 128.817 0.1 1
494 . 54 HIS HD2 H 7.379 0.02 2
495 . 54 HIS CE1 C 139.202 0.1 1
496 . 54 HIS HE1 H 8.042 0.02 1
497 . 55 MET N N 119.333 0.1 1
498 . 55 MET H H 9.138 0.02 1
499 . 55 MET CA C 59.374 0.1 1
500 . 55 MET HA H 3.700 0.02 1
501 . 55 MET CB C 34.196 0.1 1
502 . 55 MET HB2 H 2.161 0.02 2
503 . 55 MET HB3 H 2.409 0.02 2
504 . 55 MET CG C 31.861 0.1 1
505 . 55 MET HG2 H 2.923 0.02 2
506 . 55 MET HG3 H 2.870 0.02 2
507 . 55 MET CE C 16.506 0.1 1
508 . 55 MET HE H 1.994 0.02 1
509 . 56 THR N N 110.647 0.1 1
510 . 56 THR H H 7.532 0.02 1
511 . 56 THR CA C 65.080 0.1 1
512 . 56 THR HA H 3.916 0.02 1
513 . 56 THR CB C 69.187 0.1 1
514 . 56 THR HB H 4.016 0.02 1
515 . 56 THR CG2 C 21.402 0.1 1
516 . 56 THR HG2 H 1.110 0.02 1
517 . 57 HIS N N 115.672 0.1 1
518 . 57 HIS H H 7.076 0.02 1
519 . 57 HIS CA C 54.646 0.1 1
520 . 57 HIS HA H 4.840 0.02 1
521 . 57 HIS CB C 29.899 0.1 1
522 . 57 HIS HB2 H 3.043 0.02 2
523 . 57 HIS HB3 H 3.368 0.02 2
524 . 57 HIS CD2 C 120.639 0.1 1
525 . 57 HIS HD2 H 7.269 0.02 2
526 . 57 HIS CE1 C 136.888 0.1 1
527 . 57 HIS HE1 H 8.270 0.02 1
528 . 58 CYS N N 124.102 0.1 1
529 . 58 CYS H H 7.140 0.02 1
530 . 58 CYS CA C 60.571 0.1 1
531 . 58 CYS HA H 4.026 0.02 1
532 . 58 CYS CB C 29.589 0.1 1
533 . 58 CYS HB2 H 2.488 0.02 2
534 . 58 CYS HB3 H 1.942 0.02 2
535 . 59 GLN N N 129.013 0.1 1
536 . 59 GLN H H 9.156 0.02 1
537 . 59 GLN CA C 54.969 0.1 1
538 . 59 GLN HA H 4.666 0.02 1
539 . 59 GLN CB C 29.413 0.1 1
540 . 59 GLN HB2 H 2.437 0.02 2
541 . 59 GLN HB3 H 1.870 0.02 2
542 . 59 GLN CG C 33.636 0.1 1
543 . 59 GLN HG2 H 2.431 0.02 2
544 . 59 GLN HG3 H 2.375 0.02 2
545 . 59 GLN NE2 N 112.670 0.1 1
546 . 60 ALA N N 125.172 0.1 1
547 . 60 ALA H H 8.701 0.02 1
548 . 60 ALA CA C 53.032 0.1 1
549 . 60 ALA HA H 4.385 0.02 1
550 . 60 ALA CB C 19.673 0.1 1
551 . 60 ALA HB H 1.440 0.02 1
552 . 61 GLY N N 108.496 0.1 1
553 . 61 GLY H H 8.175 0.02 1
554 . 61 GLY CA C 46.094 0.1 1
555 . 61 GLY HA3 H 3.582 0.02 2
556 . 61 GLY HA2 H 3.940 0.02 2
557 . 62 LYS N N 126.055 0.1 1
558 . 62 LYS H H 9.040 0.02 1
559 . 62 LYS CA C 58.283 0.1 1
560 . 62 LYS HA H 4.096 0.02 1
561 . 62 LYS CB C 32.054 0.1 1
562 . 62 LYS HB2 H 1.854 0.02 2
563 . 62 LYS CE C 41.778 0.1 1
564 . 62 LYS HE2 H 2.967 0.02 2
565 . 63 ALA N N 119.803 0.1 1
566 . 63 ALA H H 7.693 0.02 1
567 . 63 ALA CA C 51.357 0.1 1
568 . 63 ALA HA H 4.473 0.02 1
569 . 63 ALA CB C 18.782 0.1 1
570 . 63 ALA HB H 1.480 0.02 1
571 . 64 CYS N N 122.359 0.1 1
572 . 64 CYS H H 7.534 0.02 1
573 . 64 CYS CA C 62.428 0.1 1
574 . 64 CYS HA H 3.852 0.02 1
575 . 64 CYS CB C 29.632 0.1 1
576 . 64 CYS HB2 H 2.898 0.02 2
577 . 64 CYS HB3 H 2.855 0.02 2
578 . 65 GLN N N 129.804 0.1 1
579 . 65 GLN H H 9.102 0.02 1
580 . 65 GLN CA C 55.562 0.1 1
581 . 65 GLN HA H 4.564 0.02 1
582 . 65 GLN CB C 29.246 0.1 1
583 . 65 GLN HB2 H 1.919 0.02 2
584 . 65 GLN HB3 H 2.453 0.02 2
585 . 65 GLN CG C 33.964 0.1 1
586 . 65 GLN HG2 H 2.470 0.02 2
587 . 65 GLN HG3 H 2.393 0.02 2
588 . 65 GLN NE2 N 113.178 0.1 1
589 . 65 GLN HE21 H 7.404 0.02 2
590 . 65 GLN HE22 H 6.776 0.02 2
591 . 66 VAL N N 127.207 0.1 1
592 . 66 VAL H H 9.343 0.02 1
593 . 66 VAL CA C 64.047 0.1 1
594 . 66 VAL HA H 3.684 0.02 1
595 . 66 VAL CB C 30.928 0.1 1
596 . 66 VAL HB H 1.964 0.02 1
597 . 66 VAL CG2 C 22.665 0.1 2
598 . 66 VAL HG2 H 0.640 0.02 1
599 . 66 VAL CG1 C 20.004 0.1 2
600 . 66 VAL HG1 H 0.445 0.02 1
601 . 67 ALA N N 134.300 0.1 1
602 . 67 ALA H H 8.725 0.02 1
603 . 67 ALA CA C 54.020 0.1 1
604 . 67 ALA HA H 3.591 0.02 1
605 . 67 ALA CB C 17.446 0.1 1
606 . 67 ALA HB H 0.879 0.02 1
607 . 68 HIS N N 111.424 0.1 1
608 . 68 HIS H H 7.958 0.02 1
609 . 68 HIS CA C 56.954 0.1 1
610 . 68 HIS HA H 4.289 0.02 1
611 . 68 HIS CB C 29.779 0.1 1
612 . 68 HIS HB2 H 3.688 0.02 2
613 . 68 HIS HB3 H 2.767 0.02 2
614 . 68 HIS CD2 C 117.829 0.1 1
615 . 68 HIS HD2 H 6.573 0.02 2
616 . 68 HIS CE1 C 138.449 0.1 1
617 . 68 HIS HE1 H 7.497 0.02 1
618 . 69 CYS N N 126.770 0.1 1
619 . 69 CYS H H 7.981 0.02 1
620 . 69 CYS CA C 64.148 0.1 1
621 . 69 CYS HA H 4.094 0.02 1
622 . 69 CYS CB C 29.784 0.1 1
623 . 69 CYS HB2 H 3.329 0.02 2
624 . 69 CYS HB3 H 2.527 0.02 2
625 . 70 ALA N N 119.437 0.1 1
626 . 70 ALA H H 8.930 0.02 1
627 . 70 ALA CA C 55.284 0.1 1
628 . 70 ALA HA H 4.253 0.02 1
629 . 70 ALA CB C 18.934 0.1 1
630 . 70 ALA HB H 1.511 0.02 1
631 . 71 SER N N 114.706 0.1 1
632 . 71 SER H H 9.203 0.02 1
633 . 71 SER CB C 61.189 0.1 1
634 . 71 SER HB2 H 4.002 0.02 2
635 . 71 SER HB3 H 3.634 0.02 2
636 . 72 SER N N 120.838 0.1 1
637 . 72 SER H H 7.828 0.02 1
638 . 72 SER CA C 63.870 0.1 1
639 . 72 SER HA H 4.040 0.02 1
640 . 72 SER CB C 62.156 0.1 1
641 . 72 SER HB2 H 3.603 0.02 2
642 . 72 SER HB3 H 4.441 0.02 2
643 . 73 ARG N N 123.008 0.1 1
644 . 73 ARG H H 8.876 0.02 1
645 . 73 ARG CA C 60.248 0.1 1
646 . 73 ARG HA H 3.817 0.02 1
647 . 73 ARG CB C 30.192 0.1 1
648 . 73 ARG HB2 H 2.070 0.02 2
649 . 73 ARG HB3 H 1.935 0.02 2
650 . 73 ARG CD C 43.194 0.1 1
651 . 73 ARG HD2 H 3.318 0.02 2
652 . 73 ARG HD3 H 3.130 0.02 2
653 . 74 GLN N N 118.369 0.1 1
654 . 74 GLN H H 7.920 0.02 1
655 . 74 GLN CA C 58.835 0.1 1
656 . 74 GLN HA H 4.129 0.02 1
657 . 75 ILE N N 121.922 0.1 1
658 . 75 ILE H H 8.606 0.02 1
659 . 75 ILE CA C 66.563 0.1 1
660 . 75 ILE HA H 3.669 0.02 1
661 . 75 ILE CB C 38.722 0.1 1
662 . 75 ILE HB H 1.836 0.02 1
663 . 75 ILE CG1 C 30.474 0.1 2
664 . 75 ILE HG12 H 2.096 0.02 9
665 . 75 ILE CD1 C 14.013 0.1 1
666 . 75 ILE HD1 H 0.763 0.02 1
667 . 75 ILE CG2 C 19.055 0.1 2
668 . 75 ILE HG2 H 0.880 0.02 1
669 . 76 ILE N N 120.210 0.1 1
670 . 76 ILE H H 8.875 0.02 1
671 . 76 ILE CA C 64.744 0.1 1
672 . 76 ILE HA H 3.824 0.02 1
673 . 76 ILE CB C 37.193 0.1 1
674 . 76 ILE HB H 1.923 0.02 1
675 . 76 ILE CG1 C 29.312 0.1 2
676 . 76 ILE HG12 H 1.707 0.02 9
677 . 76 ILE HG13 H 1.177 0.02 9
678 . 76 ILE CD1 C 12.667 0.1 1
679 . 76 ILE HD1 H 0.749 0.02 1
680 . 76 ILE CG2 C 17.768 0.1 2
681 . 76 ILE HG2 H 0.942 0.02 1
682 . 77 SER N N 114.453 0.1 1
683 . 77 SER H H 7.967 0.02 1
684 . 77 SER CA C 61.843 0.1 1
685 . 77 SER HA H 4.105 0.02 1
686 . 77 SER CB C 62.551 0.1 1
687 . 77 SER HB2 H 4.000 0.02 2
688 . 77 SER HB3 H 3.945 0.02 2
689 . 78 HIS N N 118.696 0.1 1
690 . 78 HIS H H 8.022 0.02 1
691 . 78 HIS CA C 60.330 0.1 1
692 . 78 HIS HA H 4.007 0.02 1
693 . 78 HIS CB C 27.720 0.1 1
694 . 78 HIS HB2 H 3.302 0.02 2
695 . 78 HIS HB3 H 2.814 0.02 2
696 . 78 HIS CD2 C 127.339 0.1 1
697 . 78 HIS HD2 H 6.618 0.02 2
698 . 78 HIS CE1 C 139.694 0.1 1
699 . 78 HIS HE1 H 8.136 0.02 1
700 . 79 TRP N N 119.618 0.1 1
701 . 79 TRP H H 8.472 0.02 1
702 . 79 TRP CA C 61.747 0.1 1
703 . 79 TRP HA H 4.654 0.02 1
704 . 79 TRP CB C 30.147 0.1 1
705 . 79 TRP HB2 H 3.160 0.02 2
706 . 79 TRP CD1 C 126.293 0.1 2
707 . 79 TRP HD1 H 7.140 0.02 1
708 . 79 TRP NE1 N 129.194 0.1 1
709 . 79 TRP HE1 H 10.091 0.02 2
710 . 79 TRP CZ2 C 114.186 0.1 2
711 . 79 TRP HZ2 H 7.353 0.02 2
712 . 79 TRP CH2 C 123.925 0.1 1
713 . 79 TRP HH2 H 6.980 0.02 1
714 . 80 LYS N N 115.306 0.1 1
715 . 80 LYS H H 8.393 0.02 1
716 . 80 LYS CB C 32.787 0.1 1
717 . 80 LYS HB2 H 1.773 0.02 2
718 . 80 LYS HB3 H 1.735 0.02 2
719 . 80 LYS CG C 25.653 0.1 1
720 . 80 LYS HG2 H 1.700 0.02 2
721 . 80 LYS HG3 H 1.418 0.02 2
722 . 80 LYS CD C 29.308 0.1 1
723 . 80 LYS HD2 H 1.633 0.02 2
724 . 80 LYS CE C 41.580 0.1 1
725 . 80 LYS HE2 H 2.899 0.02 2
726 . 81 ASN N N 113.879 0.1 1
727 . 81 ASN H H 7.175 0.02 1
728 . 81 ASN CA C 53.154 0.1 1
729 . 81 ASN HA H 4.664 0.02 1
730 . 81 ASN CB C 40.759 0.1 1
731 . 81 ASN HB2 H 2.664 0.02 2
732 . 81 ASN HB3 H 2.523 0.02 2
733 . 81 ASN ND2 N 115.214 0.1 1
734 . 81 ASN HD21 H 7.714 0.02 2
735 . 81 ASN HD22 H 6.944 0.02 2
736 . 82 CYS N N 124.545 0.1 1
737 . 82 CYS H H 7.431 0.02 1
738 . 82 CYS CA C 61.173 0.1 1
739 . 82 CYS HA H 3.976 0.02 1
740 . 82 CYS CB C 28.180 0.1 1
741 . 82 CYS HB2 H 2.726 0.02 2
742 . 82 CYS HB3 H 1.910 0.02 2
743 . 83 THR CA C 60.272 0.1 1
744 . 83 THR HA H 4.506 0.02 1
745 . 83 THR CB C 69.306 0.1 1
746 . 83 THR HB H 4.481 0.02 1
747 . 83 THR CG2 C 21.131 0.1 1
748 . 83 THR HG2 H 1.080 0.02 1
749 . 84 ARG CA C 55.904 0.1 1
750 . 84 ARG HA H 4.421 0.02 1
751 . 84 ARG CB C 31.460 0.1 1
752 . 84 ARG HB2 H 1.924 0.02 2
753 . 84 ARG HB3 H 1.838 0.02 2
754 . 84 ARG CD C 43.652 0.1 1
755 . 84 ARG HD2 H 3.317 0.02 2
756 . 84 ARG HD3 H 3.176 0.02 2
757 . 85 HIS CA C 58.291 0.1 1
758 . 85 HIS HA H 4.336 0.02 1
759 . 85 HIS CB C 29.163 0.1 1
760 . 85 HIS HB2 H 3.174 0.02 2
761 . 85 HIS CD2 C 119.257 0.1 1
762 . 85 HIS HD2 H 7.172 0.02 2
763 . 85 HIS CE1 C 137.763 0.1 1
764 . 85 HIS HE1 H 8.025 0.02 1
765 . 86 ASP CA C 51.738 0.1 1
766 . 86 ASP HA H 4.474 0.02 1
767 . 86 ASP CB C 39.311 0.1 1
768 . 86 ASP HB2 H 2.255 0.02 2
769 . 86 ASP HB3 H 2.812 0.02 2
770 . 87 CYS N N 122.599 0.1 1
771 . 87 CYS H H 7.041 0.02 1
772 . 87 CYS CA C 62.972 0.1 1
773 . 87 CYS HA H 4.175 0.02 1
774 . 87 CYS CB C 31.076 0.1 1
775 . 87 CYS HB2 H 2.870 0.02 2
776 . 88 PRO CA C 64.359 0.1 1
777 . 88 PRO HA H 4.365 0.02 1
778 . 88 PRO CB C 32.503 0.1 1
779 . 88 PRO HB2 H 2.323 0.02 2
780 . 88 PRO HB3 H 1.755 0.02 2
781 . 88 PRO CD C 51.071 0.1 1
782 . 88 PRO HD2 H 4.150 0.02 2
783 . 89 VAL N N 120.050 0.1 1
784 . 89 VAL H H 8.402 0.02 1
785 . 89 VAL CA C 66.138 0.1 1
786 . 89 VAL HA H 3.712 0.02 1
787 . 89 VAL CB C 32.895 0.1 1
788 . 89 VAL HB H 2.165 0.02 1
789 . 89 VAL CG2 C 21.573 0.1 2
790 . 89 VAL HG2 H 0.917 0.02 1
791 . 89 VAL CG1 C 22.902 0.1 2
792 . 89 VAL HG1 H 0.836 0.02 1
793 . 90 CYS N N 118.937 0.1 1
794 . 90 CYS H H 8.472 0.02 1
795 . 90 CYS CA C 62.981 0.1 1
796 . 90 CYS HA H 4.199 0.02 1
797 . 90 CYS CB C 31.081 0.1 1
798 . 90 CYS HB2 H 2.912 0.02 2
799 . 90 CYS HB3 H 3.218 0.02 2
800 . 91 LEU N N 119.993 0.1 1
801 . 91 LEU H H 7.810 0.02 1
802 . 91 LEU CA C 60.177 0.1 1
803 . 91 LEU HA H 4.170 0.02 1
804 . 91 LEU CB C 39.639 0.1 1
805 . 91 LEU HB2 H 1.857 0.02 2
806 . 91 LEU HB3 H 1.688 0.02 2
807 . 91 LEU CG C 26.841 0.1 1
808 . 91 LEU HG H 1.600 0.02 1
809 . 91 LEU CD1 C 24.033 0.1 2
810 . 91 LEU HD1 H 0.867 0.02 1
811 . 91 LEU CD2 C 25.205 0.1 2
812 . 91 LEU HD2 H 0.851 0.02 1
813 . 92 PRO CA C 65.617 0.1 1
814 . 92 PRO HA H 4.378 0.02 1
815 . 92 PRO CB C 31.030 0.1 1
816 . 92 PRO HB2 H 2.368 0.02 2
817 . 92 PRO HB3 H 1.600 0.02 2
818 . 92 PRO CG C 28.315 0.1 1
819 . 92 PRO HG2 H 1.968 0.02 2
820 . 92 PRO HG3 H 1.829 0.02 2
821 . 92 PRO CD C 49.716 0.1 1
822 . 92 PRO HD2 H 3.559 0.02 2
823 . 93 LEU N N 119.525 0.1 1
824 . 93 LEU H H 8.511 0.02 1
825 . 93 LEU CA C 56.606 0.1 1
826 . 93 LEU HA H 4.196 0.02 1
827 . 93 LEU CB C 42.151 0.1 1
828 . 93 LEU HB2 H 2.107 0.02 2
829 . 93 LEU HB3 H 1.752 0.02 2
830 . 93 LEU CG C 28.813 0.1 1
831 . 93 LEU HG H 1.496 0.02 1
832 . 93 LEU CD1 C 25.202 0.1 2
833 . 93 LEU HD1 H 0.600 0.02 1
834 . 93 LEU CD2 C 25.554 0.1 2
835 . 93 LEU HD2 H 0.772 0.02 1
836 . 94 LYS N N 119.642 0.1 1
837 . 94 LYS H H 7.948 0.02 1
838 . 94 LYS CA C 57.817 0.1 1
839 . 94 LYS HA H 4.248 0.02 1
840 . 95 ASN N N 117.779 0.1 1
841 . 95 ASN H H 8.505 0.02 1
842 . 95 ASN CA C 53.788 0.1 1
843 . 95 ASN HA H 4.688 0.02 1
844 . 95 ASN CB C 38.530 0.1 1
845 . 95 ASN HB2 H 2.865 0.02 2
846 . 95 ASN HB3 H 2.743 0.02 2
847 . 95 ASN ND2 N 111.811 0.1 1
848 . 95 ASN HD21 H 7.642 0.02 2
849 . 95 ASN HD22 H 6.874 0.02 2
850 . 96 ALA N N 122.741 0.1 1
851 . 96 ALA H H 7.856 0.02 1
852 . 96 ALA CA C 53.344 0.1 1
853 . 96 ALA HA H 4.308 0.02 1
854 . 96 ALA CB C 19.001 0.1 1
855 . 96 ALA HB H 1.484 0.02 1
856 . 97 SER N N 113.074 0.1 1
857 . 97 SER H H 8.050 0.02 1
858 . 97 SER CA C 58.854 0.1 1
859 . 97 SER HA H 4.457 0.02 1
860 . 97 SER CB C 63.901 0.1 1
861 . 97 SER HB2 H 3.987 0.02 2
862 . 97 SER HB3 H 3.913 0.02 2
863 . 98 ASP N N 121.831 0.1 1
864 . 98 ASP H H 8.176 0.02 1
865 . 98 ASP CA C 54.369 0.1 1
866 . 98 ASP HA H 4.634 0.02 1
867 . 98 ASP CB C 40.986 0.1 1
868 . 98 ASP HB2 H 2.729 0.02 2
869 . 98 ASP HB3 H 2.681 0.02 2
870 . 99 LYS N N 121.661 0.1 1
871 . 99 LYS H H 8.051 0.02 1
872 . 99 LYS CA C 56.128 0.1 1
873 . 99 LYS HA H 4.329 0.02 1
874 . 99 LYS CB C 32.522 0.1 1
875 . 99 LYS HB2 H 1.744 0.02 2
876 . 99 LYS HB3 H 1.876 0.02 2
877 . 99 LYS CG C 24.587 0.1 1
878 . 99 LYS HG2 H 1.449 0.02 2
879 . 99 LYS HG3 H 1.395 0.02 2
880 . 99 LYS CD C 28.819 0.1 1
881 . 99 LYS HD2 H 1.647 0.02 2
882 . 99 LYS CE C 41.886 0.1 1
883 . 99 LYS HE2 H 2.961 0.02 2
884 . 100 ARG N N 127.695 0.1 1
885 . 100 ARG H H 7.916 0.02 1
886 . 100 ARG CA C 57.331 0.1 1
887 . 100 ARG HA H 4.147 0.02 1
888 . 100 ARG CB C 31.399 0.1 1
889 . 100 ARG HB2 H 1.843 0.02 2
890 . 100 ARG HB3 H 1.719 0.02 2
891 . 100 ARG CG C 27.064 0.1 1
892 . 100 ARG HG2 H 1.585 0.02 2
893 . 100 ARG CD C 43.255 0.1 1
894 . 100 ARG HD2 H 3.164 0.02 2
stop_
save_