data_18462
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution NMR structure of Kaiso zinc finger DNA binding domain in complex with Kaiso binding site DNA
;
_BMRB_accession_number 18462
_BMRB_flat_file_name bmr18462.str
_Entry_type original
_Submission_date 2012-05-15
_Accession_date 2012-05-15
_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 Buck-Koehntop Bethany A. .
2 Stanfield Robyn L. .
3 Ekiert Damian C. .
4 Martinez-Yamout Maria A. .
5 Dyson 'H. Jane' . .
6 Wilson Ian A. .
7 Wright Peter E. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 3
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 1176
"13C chemical shifts" 607
"15N chemical shifts" 164
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2018-02-06 update author 'update 119 ARG amide proton chemical shift'
2013-02-18 update BMRB 'update entry citation'
2012-09-04 original author 'original release'
stop_
_Original_release_date 2012-05-16
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Molecular basis for recognition of methylated and specific DNA sequences by the zinc finger protein Kaiso.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 22949637
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Buck-Koehntop Bethany A. .
2 Stanfield Robyn L. .
3 Ekiert Damian C. .
4 Martinez-Yamout Maria A. .
5 Dyson 'H. Jane' . .
6 Wilson Ian A. .
7 Wright Peter E. .
stop_
_Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.'
_Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America'
_Journal_volume 109
_Journal_issue 38
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 15229
_Page_last 15234
_Year 2012
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name Kaiso
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Kaiso $Kaiso
DNA_strand_1 $DNA_strand_1
DNA_strand_2 $DNA_strand_2
'ZINC ION_1' $entity_ZN
'ZINC ION_2' $entity_ZN
'ZINC ION_3' $entity_ZN
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Kaiso
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Kaiso
_Molecular_mass 16086.681
_Mol_thiol_state 'other bound and free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 133
_Mol_residue_sequence
;
ANKRMKVKHDDHYELIVDGR
VYYICIVCKRSYVCLTSLRR
HFNIHSWEKKYPCRYCEKVF
PLAEYRTKHEIHHTGERRYQ
CLACGKSFINYQFMSSHIKS
VHSQDPSGDSKLYRLHPCRS
LQIRQYAYLSDRS
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 472 ALA 2 473 ASN 3 474 LYS 4 475 ARG 5 476 MET
6 477 LYS 7 478 VAL 8 479 LYS 9 480 HIS 10 481 ASP
11 482 ASP 12 483 HIS 13 484 TYR 14 485 GLU 15 486 LEU
16 487 ILE 17 488 VAL 18 489 ASP 19 490 GLY 20 491 ARG
21 492 VAL 22 493 TYR 23 494 TYR 24 495 ILE 25 496 CYS
26 497 ILE 27 498 VAL 28 499 CYS 29 500 LYS 30 501 ARG
31 502 SER 32 503 TYR 33 504 VAL 34 505 CYS 35 506 LEU
36 507 THR 37 508 SER 38 509 LEU 39 510 ARG 40 511 ARG
41 512 HIS 42 513 PHE 43 514 ASN 44 515 ILE 45 516 HIS
46 517 SER 47 518 TRP 48 519 GLU 49 520 LYS 50 521 LYS
51 522 TYR 52 523 PRO 53 524 CYS 54 525 ARG 55 526 TYR
56 527 CYS 57 528 GLU 58 529 LYS 59 530 VAL 60 531 PHE
61 532 PRO 62 533 LEU 63 534 ALA 64 535 GLU 65 536 TYR
66 537 ARG 67 538 THR 68 539 LYS 69 540 HIS 70 541 GLU
71 542 ILE 72 543 HIS 73 544 HIS 74 545 THR 75 546 GLY
76 547 GLU 77 548 ARG 78 549 ARG 79 550 TYR 80 551 GLN
81 552 CYS 82 553 LEU 83 554 ALA 84 555 CYS 85 556 GLY
86 557 LYS 87 558 SER 88 559 PHE 89 560 ILE 90 561 ASN
91 562 TYR 92 563 GLN 93 564 PHE 94 565 MET 95 566 SER
96 567 SER 97 568 HIS 98 569 ILE 99 570 LYS 100 571 SER
101 572 VAL 102 573 HIS 103 574 SER 104 575 GLN 105 576 ASP
106 577 PRO 107 578 SER 108 579 GLY 109 580 ASP 110 581 SER
111 582 LYS 112 583 LEU 113 584 TYR 114 585 ARG 115 586 LEU
116 587 HIS 117 588 PRO 118 589 CYS 119 590 ARG 120 591 SER
121 592 LEU 122 593 GLN 123 594 ILE 124 595 ARG 125 596 GLN
126 597 TYR 127 598 ALA 128 599 TYR 129 600 LEU 130 601 SER
131 602 ASP 132 603 ARG 133 604 SER
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
save_DNA_strand_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common DNA_strand_1
_Molecular_mass 5780.795
_Mol_thiol_state 'not present'
_Details .
_Residue_count 19
_Mol_residue_sequence
;
GTGCTTCCTGCCAATAACG
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 DG 2 2 DT 3 3 DG 4 4 DC 5 5 DT
6 6 DT 7 7 DC 8 8 DC 9 9 DT 10 10 DG
11 11 DC 12 12 DC 13 13 DA 14 14 DA 15 15 DT
16 16 DA 17 17 DA 18 18 DC 19 19 DG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
save_DNA_strand_2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common DNA_strand_2
_Molecular_mass 5869.857
_Mol_thiol_state 'not present'
_Details .
_Residue_count 19
_Mol_residue_sequence
;
CGTTATTGGCAGGAAGCAC
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 20 DC 2 21 DG 3 22 DT 4 23 DT 5 24 DA
6 25 DT 7 26 DT 8 27 DG 9 28 DG 10 29 DC
11 30 DA 12 31 DG 13 32 DG 14 33 DA 15 34 DA
16 35 DG 17 36 DC 18 37 DA 19 38 DC
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 'ZINC ION'
_BMRB_code ZN
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic no
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state 'not present'
_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
$Kaiso Humans 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$Kaiso 'recombinant technology' . . . BL21(DE3)[DNAY] pET21d
$DNA_strand_1 'chemical synthesis' . . . . .
$DNA_strand_2 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Kaiso 500 uM '[U-13C; U-15N]'
'Kaiso binding sequence (KBS)' 500 uM 'natural abundance'
Tris 10 mM 'natural abundance'
TCEP 1 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Kaiso 500 uM '[U-100% 13C; U-100% 15N; U-80% 2H]'
'Kaiso binding sequence (KBS)' 500 uM 'natural abundance'
Tris 10 mM 'natural abundance'
TCEP 1 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Kaiso 500 uM '[U-13C; U-15N]'
'Kaiso binding sequence (KBS)' 500 uM 'natural abundance'
Tris 10 mM 'natural abundance'
TCEP 1 mM 'natural abundance'
D2O 100 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_AMBER
_Saveframe_category software
_Name AMBER
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'peak picking'
refinement
stop_
_Details .
save_
save_NMRView
_Saveframe_category software
_Name NMRView
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Johnson, One Moon Scientific' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_TALOS
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'chemical shift calculation'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DMX
_Field_strength 500
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DMX
_Field_strength 600
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DMX
_Field_strength 800
_Details .
save_
save_spectrometer_4
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DMX
_Field_strength 900
_Details .
save_
save_spectrometer_5
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 750
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_3
save_
save_3D_HNCO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_2
save_
save_3D_HNCA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_2
save_
save_3D_HNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_2
save_
save_3D_CBCA(CO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_2
save_
save_3D_HN(CO)CA_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_2
save_
save_3D_HCCH-COSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY'
_Sample_label $sample_3
save_
save_3D_CBCGCD_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCGCD'
_Sample_label $sample_3
save_
save_3D_1H-15N_NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $sample_3
save_
save_2D_1H-1H_NOESY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_2
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.0 . 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 .
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_KBS_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HNCO'
'3D HNCA'
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HN(CO)CA'
'3D HCCH-COSY'
'3D CBCGCD'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_1
$sample_3
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name DNA_strand_1
_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 1 DG H1' H 6.029 0.004 1
2 1 1 DG H2' H 2.645 0.004 2
3 1 1 DG H2'' H 2.805 0.004 2
4 1 1 DG H3' H 4.828 0.004 1
5 1 1 DG H4' H 4.239 0.004 1
6 1 1 DG H5' H 3.782 0.004 2
7 1 1 DG H5'' H 3.782 0.004 2
8 1 1 DG H8 H 7.969 0.004 1
9 2 2 DT H1' H 5.927 0.004 1
10 2 2 DT H2' H 2.211 0.004 2
11 2 2 DT H2'' H 2.566 0.004 2
12 2 2 DT H3 H 10.834 0.004 1
13 2 2 DT H3' H 4.918 0.004 1
14 2 2 DT H4' H 4.272 0.004 1
15 2 2 DT H5' H 4.150 0.004 2
16 2 2 DT H5'' H 4.150 0.004 2
17 2 2 DT H6 H 7.381 0.004 1
18 2 2 DT H71 H 1.378 0.004 1
19 2 2 DT H72 H 1.378 0.004 1
20 2 2 DT H73 H 1.378 0.004 1
21 3 3 DG H1 H 12.723 0.004 1
22 3 3 DG H1' H 5.993 0.004 1
23 3 3 DG H2' H 2.653 0.004 2
24 3 3 DG H2'' H 2.807 0.004 2
25 3 3 DG H3' H 5.029 0.004 1
26 3 3 DG H4' H 4.425 0.004 1
27 3 3 DG H8 H 7.885 0.004 1
28 4 4 DC H1' H 6.094 0.004 1
29 4 4 DC H2' H 1.951 0.004 2
30 4 4 DC H2'' H 2.745 0.004 2
31 4 4 DC H3' H 5.056 0.004 1
32 4 4 DC H4' H 4.344 0.004 1
33 4 4 DC H5 H 5.247 0.004 1
34 4 4 DC H6 H 7.226 0.004 1
35 4 4 DC H41 H 8.095 0.004 2
36 4 4 DC H42 H 6.549 0.004 2
37 5 5 DT H1' H 5.938 0.004 1
38 5 5 DT H2' H 1.980 0.004 2
39 5 5 DT H3 H 14.283 0.004 1
40 5 5 DT H3' H 4.710 0.004 1
41 5 5 DT H6 H 7.186 0.004 1
42 5 5 DT H71 H 1.223 0.004 1
43 5 5 DT H72 H 1.223 0.004 1
44 5 5 DT H73 H 1.223 0.004 1
45 6 6 DT H1' H 6.098 0.004 1
46 6 6 DT H2' H 1.987 0.004 2
47 6 6 DT H2'' H 2.182 0.004 2
48 6 6 DT H3 H 13.393 0.004 1
49 6 6 DT H3' H 4.889 0.004 1
50 6 6 DT H6 H 7.246 0.004 1
51 6 6 DT H71 H 1.385 0.004 1
52 6 6 DT H72 H 1.385 0.004 1
53 6 6 DT H73 H 1.385 0.004 1
54 7 7 DC H1' H 6.068 0.004 1
55 7 7 DC H2' H 1.505 0.004 2
56 7 7 DC H2'' H 2.737 0.004 2
57 7 7 DC H3' H 4.932 0.004 1
58 7 7 DC H4' H 4.259 0.004 1
59 7 7 DC H5 H 5.466 0.004 1
60 7 7 DC H5' H 4.092 0.004 2
61 7 7 DC H5'' H 4.152 0.004 2
62 7 7 DC H6 H 7.273 0.004 1
63 7 7 DC H41 H 8.119 0.004 2
64 7 7 DC H42 H 6.428 0.004 2
65 8 8 DC H1' H 5.873 0.004 1
66 8 8 DC H2' H 1.880 0.004 2
67 8 8 DC H2'' H 2.329 0.004 2
68 8 8 DC H3' H 5.127 0.004 1
69 8 8 DC H4' H 4.213 0.004 1
70 8 8 DC H5 H 5.490 0.004 1
71 8 8 DC H6 H 7.441 0.004 1
72 8 8 DC H41 H 10.835 0.004 2
73 8 8 DC H42 H 8.653 0.004 2
74 9 9 DT H3 H 13.917 0.004 1
75 9 9 DT H3' H 5.169 0.004 1
76 9 9 DT H4' H 4.229 0.004 1
77 9 9 DT H6 H 7.759 0.004 1
78 9 9 DT H71 H 1.688 0.004 1
79 9 9 DT H72 H 1.688 0.004 1
80 9 9 DT H73 H 1.688 0.004 1
81 10 10 DG H1 H 13.138 0.004 1
82 10 10 DG H1' H 6.088 0.004 1
83 10 10 DG H2' H 2.471 0.004 2
84 10 10 DG H2'' H 2.631 0.004 2
85 10 10 DG H3' H 4.906 0.004 1
86 10 10 DG H4' H 4.452 0.004 1
87 10 10 DG H5' H 4.100 0.004 2
88 10 10 DG H5'' H 4.165 0.004 2
89 10 10 DG H8 H 7.990 0.004 1
90 11 11 DC H1' H 5.803 0.004 1
91 11 11 DC H3' H 4.785 0.004 1
92 11 11 DC H4' H 4.006 0.004 1
93 11 11 DC H5 H 5.026 0.004 1
94 11 11 DC H6 H 7.009 0.004 1
95 11 11 DC H41 H 8.183 0.004 2
96 11 11 DC H42 H 6.553 0.004 2
97 12 12 DC H1' H 5.468 0.004 1
98 12 12 DC H2' H 2.171 0.004 2
99 12 12 DC H2'' H 2.253 0.004 2
100 12 12 DC H3' H 4.703 0.004 1
101 12 12 DC H5 H 5.569 0.004 1
102 12 12 DC H5' H 3.896 0.004 2
103 12 12 DC H6 H 7.512 0.004 1
104 12 12 DC H41 H 8.380 0.004 2
105 12 12 DC H42 H 6.880 0.004 2
106 13 13 DA H1' H 6.240 0.004 1
107 13 13 DA H2 H 7.280 0.004 1
108 13 13 DA H2' H 2.975 0.004 2
109 13 13 DA H2'' H 3.076 0.004 2
110 13 13 DA H3' H 5.215 0.004 1
111 13 13 DA H4' H 4.420 0.004 1
112 13 13 DA H5' H 3.887 0.004 2
113 13 13 DA H5'' H 4.039 0.004 2
114 13 13 DA H8 H 8.273 0.004 1
115 14 14 DA H1' H 6.098 0.004 1
116 14 14 DA H2 H 7.514 0.004 1
117 14 14 DA H2' H 2.651 0.004 2
118 14 14 DA H2'' H 2.887 0.004 2
119 14 14 DA H3' H 5.034 0.004 1
120 14 14 DA H4' H 4.794 0.004 1
121 14 14 DA H5' H 3.976 0.004 2
122 14 14 DA H8 H 8.257 0.004 1
123 15 15 DT H1' H 5.466 0.004 1
124 15 15 DT H2' H 1.931 0.004 2
125 15 15 DT H2'' H 2.366 0.004 2
126 15 15 DT H3 H 13.069 0.004 1
127 15 15 DT H3' H 4.807 0.004 1
128 15 15 DT H4' H 4.121 0.004 1
129 15 15 DT H6 H 7.008 0.004 1
130 15 15 DT H71 H 1.423 0.004 1
131 15 15 DT H72 H 1.423 0.004 1
132 15 15 DT H73 H 1.423 0.004 1
133 16 16 DA H1' H 5.877 0.004 1
134 16 16 DA H2 H 6.630 0.004 1
135 16 16 DA H2' H 2.682 0.004 2
136 16 16 DA H2'' H 2.897 0.004 2
137 16 16 DA H3' H 5.041 0.004 1
138 16 16 DA H4' H 4.358 0.004 1
139 16 16 DA H5' H 4.044 0.004 2
140 16 16 DA H5'' H 4.126 0.004 2
141 16 16 DA H8 H 8.185 0.004 1
142 17 17 DA H1' H 6.069 0.004 1
143 17 17 DA H2 H 7.692 0.004 1
144 17 17 DA H2' H 2.570 0.004 2
145 17 17 DA H2'' H 2.817 0.004 2
146 17 17 DA H3' H 5.038 0.004 1
147 17 17 DA H4' H 4.388 0.004 1
148 17 17 DA H5' H 4.214 0.004 2
149 17 17 DA H5'' H 4.214 0.004 2
150 17 17 DA H8 H 8.102 0.004 1
151 18 18 DC H1' H 5.625 0.004 1
152 18 18 DC H2' H 1.815 0.004 2
153 18 18 DC H2'' H 2.267 0.004 2
154 18 18 DC H3' H 4.774 0.004 1
155 18 18 DC H4' H 4.231 0.004 1
156 18 18 DC H5 H 5.213 0.004 1
157 18 18 DC H5' H 4.110 0.004 2
158 18 18 DC H5'' H 4.110 0.004 2
159 18 18 DC H6 H 7.186 0.004 1
160 18 18 DC H41 H 8.186 0.004 2
161 18 18 DC H42 H 6.593 0.004 2
162 19 19 DG H1' H 6.157 0.004 1
163 19 19 DG H2' H 2.371 0.004 2
164 19 19 DG H2'' H 2.607 0.004 2
165 19 19 DG H3' H 4.662 0.004 1
166 19 19 DG H4' H 4.180 0.004 1
167 19 19 DG H5' H 4.067 0.004 2
168 19 19 DG H5'' H 4.067 0.004 2
169 19 19 DG H8 H 7.887 0.004 1
stop_
save_
save_assigned_chem_shift_list_KBS_3
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HNCO'
'3D HNCA'
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HN(CO)CA'
'3D HCCH-COSY'
'3D CBCGCD'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_1
$sample_3
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name DNA_strand_2
_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 20 1 DC H1' H 5.796 0.004 1
2 20 1 DC H2' H 2.024 0.004 2
3 20 1 DC H2'' H 2.461 0.004 2
4 20 1 DC H3' H 4.726 0.004 1
5 20 1 DC H4' H 4.090 0.004 1
6 20 1 DC H5 H 5.929 0.004 1
7 20 1 DC H5' H 3.745 0.004 2
8 20 1 DC H5'' H 3.745 0.004 2
9 20 1 DC H6 H 7.673 0.004 1
10 21 2 DG H1 H 12.857 0.004 1
11 21 2 DG H1' H 6.063 0.004 1
12 21 2 DG H2' H 2.725 0.004 2
13 21 2 DG H2'' H 2.854 0.004 2
14 21 2 DG H3' H 5.014 0.004 1
15 21 2 DG H4' H 4.408 0.004 1
16 21 2 DG H5' H 4.039 0.004 2
17 21 2 DG H5'' H 4.132 0.004 2
18 21 2 DG H8 H 8.021 0.004 1
19 22 3 DT H1' H 6.077 0.004 1
20 22 3 DT H2' H 2.149 0.004 2
21 22 3 DT H2'' H 2.615 0.004 2
22 22 3 DT H3 H 13.972 0.004 1
23 22 3 DT H3' H 4.876 0.004 1
24 22 3 DT H4' H 4.294 0.004 1
25 22 3 DT H5' H 4.140 0.004 2
26 22 3 DT H5'' H 4.140 0.004 2
27 22 3 DT H6 H 7.328 0.004 1
28 22 3 DT H71 H 1.478 0.004 1
29 22 3 DT H72 H 1.478 0.004 1
30 22 3 DT H73 H 1.478 0.004 1
31 23 4 DT H1' H 5.808 0.004 1
32 23 4 DT H2' H 2.334 0.004 2
33 23 4 DT H2'' H 2.616 0.004 2
34 23 4 DT H3 H 13.604 0.004 1
35 23 4 DT H3' H 4.945 0.004 1
36 23 4 DT H4' H 4.288 0.004 1
37 23 4 DT H5' H 4.136 0.004 2
38 23 4 DT H5'' H 4.200 0.004 2
39 23 4 DT H6 H 7.493 0.004 1
40 23 4 DT H71 H 1.700 0.004 1
41 23 4 DT H72 H 1.700 0.004 1
42 23 4 DT H73 H 1.700 0.004 1
43 24 5 DA H1' H 6.241 0.004 1
44 24 5 DA H2 H 7.099 0.004 1
45 24 5 DA H2' H 2.680 0.004 2
46 24 5 DA H2'' H 2.984 0.004 2
47 24 5 DA H3' H 5.022 0.004 1
48 24 5 DA H4' H 4.351 0.004 1
49 24 5 DA H5' H 4.175 0.004 2
50 24 5 DA H5'' H 4.200 0.004 2
51 24 5 DA H8 H 8.317 0.004 1
52 25 6 DT H1' H 5.945 0.004 1
53 25 6 DT H2' H 1.909 0.004 2
54 25 6 DT H2'' H 2.524 0.004 2
55 25 6 DT H3 H 13.544 0.004 1
56 25 6 DT H3' H 4.827 0.004 1
57 25 6 DT H4' H 4.202 0.004 1
58 25 6 DT H6 H 7.153 0.004 1
59 25 6 DT H71 H 1.238 0.004 1
60 25 6 DT H72 H 1.238 0.004 1
61 25 6 DT H73 H 1.238 0.004 1
62 26 7 DT H1' H 5.923 0.004 1
63 26 7 DT H2' H 1.727 0.004 2
64 26 7 DT H2'' H 2.337 0.004 2
65 26 7 DT H3 H 14.134 0.004 1
66 26 7 DT H3' H 4.902 0.004 1
67 26 7 DT H4' H 4.062 0.004 1
68 26 7 DT H6 H 6.861 0.004 1
69 26 7 DT H71 H 1.514 0.004 1
70 26 7 DT H72 H 1.514 0.004 1
71 26 7 DT H73 H 1.514 0.004 1
72 27 8 DG H1 H 12.952 0.004 1
73 27 8 DG H1' H 5.236 0.004 1
74 27 8 DG H2' H 2.425 0.004 2
75 27 8 DG H2'' H 2.670 0.004 2
76 27 8 DG H3' H 4.677 0.004 1
77 27 8 DG H4' H 4.063 0.004 1
78 27 8 DG H8 H 7.966 0.004 1
79 28 9 DG H1 H 12.851 0.004 1
80 28 9 DG H1' H 6.191 0.004 1
81 28 9 DG H2'' H 2.529 0.004 2
82 28 9 DG H3' H 5.219 0.004 1
83 28 9 DG H4' H 4.423 0.004 1
84 28 9 DG H5' H 3.960 0.004 2
85 28 9 DG H5'' H 4.049 0.004 2
86 28 9 DG H8 H 7.764 0.004 1
87 29 10 DC H1' H 5.568 0.004 1
88 29 10 DC H2' H 1.692 0.004 2
89 29 10 DC H2'' H 2.129 0.004 2
90 29 10 DC H3' H 4.785 0.004 1
91 29 10 DC H4' H 4.358 0.004 1
92 29 10 DC H5 H 4.945 0.004 1
93 29 10 DC H5' H 4.104 0.004 2
94 29 10 DC H5'' H 3.958 0.004 2
95 29 10 DC H6 H 7.159 0.004 1
96 29 10 DC H41 H 8.527 0.004 2
97 29 10 DC H42 H 6.142 0.004 2
98 30 11 DA H1' H 5.658 0.004 1
99 30 11 DA H2 H 7.561 0.004 1
100 30 11 DA H3' H 4.945 0.004 1
101 30 11 DA H4' H 4.350 0.004 1
102 30 11 DA H5' H 3.956 0.004 2
103 30 11 DA H5'' H 4.151 0.004 2
104 30 11 DA H8 H 7.590 0.004 1
105 31 12 DG H1 H 12.711 0.004 1
106 31 12 DG H1' H 5.798 0.004 1
107 31 12 DG H8 H 7.602 0.004 1
108 32 13 DG H1 H 12.177 0.004 1
109 32 13 DG H1' H 5.923 0.004 1
110 32 13 DG H8 H 7.513 0.004 1
111 33 14 DA H1' H 5.915 0.004 1
112 33 14 DA H2 H 7.068 0.004 1
113 33 14 DA H2' H 2.496 0.004 2
114 33 14 DA H2'' H 2.868 0.004 2
115 33 14 DA H3' H 4.982 0.004 1
116 33 14 DA H8 H 7.921 0.004 1
117 34 15 DA H1' H 5.794 0.004 1
118 34 15 DA H2 H 7.510 0.004 1
119 34 15 DA H2' H 2.439 0.004 2
120 34 15 DA H2'' H 2.769 0.004 2
121 34 15 DA H3' H 4.945 0.004 1
122 34 15 DA H4' H 4.360 0.004 1
123 34 15 DA H5' H 4.194 0.004 2
124 34 15 DA H5'' H 4.194 0.004 2
125 34 15 DA H8 H 7.824 0.004 1
126 35 16 DG H1 H 12.729 0.004 1
127 35 16 DG H1' H 5.795 0.004 1
128 35 16 DG H2' H 2.466 0.004 2
129 35 16 DG H2'' H 2.638 0.004 2
130 35 16 DG H3' H 4.965 0.004 1
131 35 16 DG H4' H 4.348 0.004 1
132 35 16 DG H8 H 7.600 0.004 1
133 36 17 DC H1' H 5.691 0.004 1
134 36 17 DC H2' H 2.033 0.004 2
135 36 17 DC H2'' H 2.415 0.004 2
136 36 17 DC H3' H 4.852 0.004 1
137 36 17 DC H4' H 4.411 0.004 1
138 36 17 DC H5 H 5.270 0.004 1
139 36 17 DC H5' H 4.198 0.004 2
140 36 17 DC H5'' H 4.198 0.004 2
141 36 17 DC H6 H 7.327 0.004 1
142 36 17 DC H41 H 8.240 0.004 2
143 36 17 DC H42 H 6.335 0.004 2
144 37 18 DA H1' H 6.284 0.004 1
145 37 18 DA H2' H 2.703 0.004 2
146 37 18 DA H2'' H 2.906 0.004 2
147 37 18 DA H3' H 5.034 0.004 1
148 37 18 DA H4' H 4.423 0.004 1
149 37 18 DA H5' H 4.119 0.004 2
150 37 18 DA H5'' H 4.194 0.004 2
151 37 18 DA H8 H 8.277 0.004 1
152 38 19 DC H1' H 6.123 0.004 1
153 38 19 DC H2' H 2.112 0.004 2
154 38 19 DC H2'' H 2.154 0.004 2
155 38 19 DC H3' H 4.498 0.004 1
156 38 19 DC H4' H 4.284 0.004 1
157 38 19 DC H5 H 5.455 0.004 1
158 38 19 DC H5' H 4.048 0.004 2
159 38 19 DC H5'' H 4.095 0.004 2
160 38 19 DC H6 H 7.415 0.004 1
stop_
save_
save_assigned_chem_shift_list_KBS_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HNCO'
'3D HNCA'
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HN(CO)CA'
'3D HCCH-COSY'
'3D CBCGCD'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_1
$sample_3
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Kaiso
_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
1 472 1 ALA HA H 4.143 0.003 1
2 472 1 ALA HB H 1.586 0.003 1
3 472 1 ALA CA C 51.031 0.100 1
4 472 1 ALA CB C 18.921 0.100 1
5 473 2 ASN HA H 4.815 0.003 1
6 473 2 ASN HB2 H 2.912 0.003 2
7 473 2 ASN HB3 H 2.828 0.003 2
8 473 2 ASN HD21 H 7.765 0.003 2
9 473 2 ASN HD22 H 7.046 0.003 2
10 473 2 ASN CA C 52.204 0.100 1
11 473 2 ASN CB C 38.371 0.100 1
12 473 2 ASN ND2 N 113.024 0.050 1
13 474 3 LYS H H 8.586 0.003 1
14 474 3 LYS HA H 4.375 0.003 1
15 474 3 LYS HB2 H 1.91 0.003 2
16 474 3 LYS HB3 H 1.844 0.003 2
17 474 3 LYS HG2 H 1.534 0.003 2
18 474 3 LYS HG3 H 1.503 0.003 2
19 474 3 LYS HD2 H 1.803 0.003 2
20 474 3 LYS HD3 H 1.803 0.003 2
21 474 3 LYS HE2 H 3.048 0.003 2
22 474 3 LYS HE3 H 3.048 0.003 2
23 474 3 LYS C C 174.965 0.100 1
24 474 3 LYS CA C 55.944 0.100 1
25 474 3 LYS CB C 32.405 0.100 1
26 474 3 LYS CG C 24.079 0.100 1
27 474 3 LYS CD C 28.289 0.100 1
28 474 3 LYS CE C 41.184 0.100 1
29 474 3 LYS N N 122.15 0.050 1
30 475 4 ARG H H 8.662 0.003 1
31 475 4 ARG HA H 4.374 0.003 1
32 475 4 ARG HB2 H 1.896 0.003 2
33 475 4 ARG HB3 H 1.841 0.003 2
34 475 4 ARG HG2 H 1.753 0.003 2
35 475 4 ARG HG3 H 1.689 0.003 2
36 475 4 ARG HD2 H 3.287 0.003 2
37 475 4 ARG HD3 H 3.287 0.003 2
38 475 4 ARG C C 176.695 0.100 1
39 475 4 ARG CA C 55.944 0.100 1
40 475 4 ARG CB C 30.164 0.100 1
41 475 4 ARG CG C 26.647 0.100 1
42 475 4 ARG CD C 42.825 0.100 1
43 475 4 ARG N N 122.278 0.100 1
44 476 5 MET H H 8.49 0.003 1
45 476 5 MET HA H 4.496 0.003 1
46 476 5 MET HB2 H 2.098 0.003 2
47 476 5 MET HB3 H 2.055 0.003 2
48 476 5 MET HG2 H 2.635 0.003 2
49 476 5 MET HG3 H 2.567 0.003 2
50 476 5 MET C C 176.359 0.100 1
51 476 5 MET CA C 54.537 0.100 1
52 476 5 MET CB C 32.509 0.100 1
53 476 5 MET CG C 31.337 0.100 1
54 476 5 MET N N 122.046 0.050 1
55 477 6 LYS H H 8.472 0.003 1
56 477 6 LYS HA H 4.384 0.003 1
57 477 6 LYS HB2 H 1.852 0.003 2
58 477 6 LYS HB3 H 1.786 0.003 2
59 477 6 LYS HG2 H 1.506 0.003 2
60 477 6 LYS HG3 H 1.438 0.003 2
61 477 6 LYS HD2 H 1.743 0.003 2
62 477 6 LYS HD3 H 1.743 0.003 2
63 477 6 LYS HE2 H 3.043 0.003 2
64 477 6 LYS HE3 H 3.043 0.003 2
65 477 6 LYS C C 176.015 0.100 1
66 477 6 LYS CA C 55.834 0.100 1
67 477 6 LYS CB C 32.107 0.100 1
68 477 6 LYS CD C 28.289 0.100 1
69 477 6 LYS CE C 41.184 0.100 1
70 477 6 LYS N N 123.768 0.050 1
71 478 7 VAL H H 8.23 0.003 1
72 478 7 VAL HA H 4.054 0.003 1
73 478 7 VAL HB H 2.009 0.003 1
74 478 7 VAL HG1 H 0.934 0.003 2
75 478 7 VAL HG2 H 0.826 0.003 2
76 478 7 VAL C C 176.32 0.100 1
77 478 7 VAL CA C 61.337 0.100 1
78 478 7 VAL CB C 32.275 0.100 1
79 478 7 VAL CG1 C 20.094 0.100 1
80 478 7 VAL CG2 C 20.328 0.100 1
81 478 7 VAL N N 122.46 0.050 1
82 479 8 LYS H H 8.453 0.003 1
83 479 8 LYS HA H 4.365 0.006 1
84 479 8 LYS HB2 H 1.812 0.003 2
85 479 8 LYS HB3 H 1.715 0.003 2
86 479 8 LYS HG2 H 1.451 0.003 2
87 479 8 LYS HG3 H 1.341 0.003 2
88 479 8 LYS HD2 H 1.685 0.003 2
89 479 8 LYS HD3 H 1.685 0.003 2
90 479 8 LYS HE2 H 3.005 0.003 2
91 479 8 LYS HE3 H 3.005 0.003 2
92 479 8 LYS C C 175.605 0.100 1
93 479 8 LYS CA C 55.006 0.100 1
94 479 8 LYS CB C 32.098 0.100 1
95 479 8 LYS CG C 24.079 0.100 1
96 479 8 LYS CD C 28.289 0.100 1
97 479 8 LYS CE C 41.419 0.100 1
98 479 8 LYS N N 126.119 0.050 1
99 480 9 HIS H H 8.559 0.003 1
100 480 9 HIS HA H 4.713 0.003 1
101 480 9 HIS HB2 H 3.154 0.003 2
102 480 9 HIS HB3 H 3.02 0.003 2
103 480 9 HIS HD2 H 7.222 0.003 1
104 480 9 HIS HE1 H 8.387 0.003 1
105 480 9 HIS C C 175.937 0.100 1
106 480 9 HIS CA C 54.537 0.100 1
107 480 9 HIS CB C 30.047 0.100 1
108 480 9 HIS CD2 C 119.211 0.100 1
109 480 9 HIS CE1 C 136.659 0.100 1
110 480 9 HIS N N 121.065 0.050 1
111 480 9 HIS ND1 N 200.103 0.050 1
112 480 9 HIS NE2 N 177.428 0.050 1
113 481 10 ASP HA H 4.392 0.003 1
114 481 10 ASP HB2 H 2.019 0.003 2
115 481 10 ASP HB3 H 1.643 0.003 2
116 481 10 ASP C C 174.413 0.100 1
117 481 10 ASP CA C 52.907 0.100 1
118 481 10 ASP CB C 39.543 0.100 1
119 482 11 ASP H H 8.216 0.003 1
120 482 11 ASP HA H 4.71 0.003 1
121 482 11 ASP HB2 H 2.696 0.003 2
122 482 11 ASP HB3 H 2.628 0.003 2
123 482 11 ASP C C 175.104 0.100 1
124 482 11 ASP CA C 53.376 0.100 1
125 482 11 ASP CB C 39.308 0.100 1
126 482 11 ASP N N 118.362 0.050 1
127 483 12 HIS H H 7.692 0.003 1
128 483 12 HIS HA H 5.886 0.003 1
129 483 12 HIS HB2 H 3.226 0.003 2
130 483 12 HIS HB3 H 3.089 0.003 2
131 483 12 HIS HD2 H 6.928 0.003 1
132 483 12 HIS HE1 H 8.416 0.003 1
133 483 12 HIS C C 175.274 0.100 1
134 483 12 HIS CA C 55.241 0.100 1
135 483 12 HIS CB C 32.04 0.100 1
136 483 12 HIS CD2 C 121.571 0.100 1
137 483 12 HIS CE1 C 137.749 0.100 1
138 483 12 HIS N N 113.578 0.050 1
139 483 12 HIS ND1 N 205.160 0.050 1
140 483 12 HIS NE2 N 180.130 0.050 1
141 484 13 TYR H H 8.493 0.003 1
142 484 13 TYR HA H 5.003 0.003 1
143 484 13 TYR HB2 H 3.151 0.003 2
144 484 13 TYR HB3 H 3.086 0.003 2
145 484 13 TYR HD1 H 6.748 0.003 1
146 484 13 TYR HD2 H 6.748 0.003 1
147 484 13 TYR HE1 H 6.967 0.003 1
148 484 13 TYR HE2 H 6.967 0.003 1
149 484 13 TYR C C 180.038 0.100 1
150 484 13 TYR CA C 55.241 0.100 1
151 484 13 TYR CB C 39.777 0.100 1
152 484 13 TYR CD1 C 132.790 0.100 1
153 484 13 TYR CD2 C 132.790 0.100 1
154 484 13 TYR CE1 C 121.571 0.100 1
155 484 13 TYR CE2 C 121.571 0.100 1
156 484 13 TYR N N 116.271 0.050 1
157 485 14 GLU H H 8.873 0.003 1
158 485 14 GLU HA H 5.301 0.003 1
159 485 14 GLU HB2 H 1.978 0.003 2
160 485 14 GLU HB3 H 1.859 0.003 2
161 485 14 GLU HG2 H 2.487 0.003 2
162 485 14 GLU HG3 H 2.218 0.003 2
163 485 14 GLU C C 174.101 0.100 1
164 485 14 GLU CA C 54.772 0.100 1
165 485 14 GLU CB C 31.337 0.100 1
166 485 14 GLU CG C 36.495 0.100 1
167 485 14 GLU N N 120.840 0.050 1
168 486 15 LEU H H 8.957 0.003 1
169 486 15 LEU HA H 4.762 0.003 1
170 486 15 LEU HB2 H 1.684 0.003 2
171 486 15 LEU HB3 H 1.415 0.003 2
172 486 15 LEU HG H 1.469 0.003 1
173 486 15 LEU HD1 H 1.007 0.003 1
174 486 15 LEU HD2 H 0.872 0.003 1
175 486 15 LEU C C 175.613 0.100 1
176 486 15 LEU CA C 53.645 0.100 1
177 486 15 LEU CB C 45.873 0.100 1
178 486 15 LEU CG C 26.647 0.100 1
179 486 15 LEU CD1 C 23.376 0.100 1
180 486 15 LEU CD2 C 24.537 0.100 1
181 486 15 LEU N N 125.807 0.050 1
182 487 16 ILE H H 8.549 0.003 1
183 487 16 ILE HA H 5.007 0.003 1
184 487 16 ILE HB H 1.779 0.003 1
185 487 16 ILE HG12 H 1.572 0.003 2
186 487 16 ILE HG13 H 1.01 0.003 2
187 487 16 ILE HG2 H 0.74 0.003 1
188 487 16 ILE HD1 H 0.866 0.003 1
189 487 16 ILE C C 174.543 0.100 1
190 487 16 ILE CA C 59.695 0.100 1
191 487 16 ILE CB C 37.433 0.100 1
192 487 16 ILE CG1 C 27.585 0.100 1
193 487 16 ILE CG2 C 16.577 0.100 1
194 487 16 ILE CD1 C 12.591 0.100 1
195 487 16 ILE N N 125.332 0.050 1
196 488 17 VAL H H 9.456 0.003 1
197 488 17 VAL HA H 4.304 0.003 1
198 488 17 VAL HB H 2.083 0.003 1
199 488 17 VAL HG1 H 0.883 0.003 1
200 488 17 VAL HG2 H 0.807 0.003 1
201 488 17 VAL C C 176.678 0.100 1
202 488 17 VAL CA C 60.868 0.100 1
203 488 17 VAL CB C 33.681 0.100 1
204 488 17 VAL CG1 C 20.094 0.100 1
205 488 17 VAL CG2 C 19.625 0.100 1
206 488 17 VAL N N 129.307 0.050 1
207 489 18 ASP H H 9.144 0.003 1
208 489 18 ASP HA H 4.301 0.003 1
209 489 18 ASP HB2 H 3.024 0.003 2
210 489 18 ASP HB3 H 2.649 0.003 2
211 489 18 ASP C C 176.084 0.100 1
212 489 18 ASP CA C 54.537 0.100 1
213 489 18 ASP CB C 39.074 0.100 1
214 489 18 ASP N N 128.884 0.050 1
215 490 19 GLY H H 8.210 0.003 1
216 490 19 GLY HA2 H 4.165 0.003 2
217 490 19 GLY HA3 H 3.547 0.003 2
218 490 19 GLY C C 175.998 0.100 1
219 490 19 GLY CA C 44.818 0.100 1
220 490 19 GLY N N 102.410 0.050 1
221 491 20 ARG H H 7.938 0.003 1
222 491 20 ARG HA H 4.597 0.003 1
223 491 20 ARG HB2 H 1.782 0.003 2
224 491 20 ARG HB3 H 1.782 0.003 2
225 491 20 ARG HG2 H 1.581 0.003 2
226 491 20 ARG HG3 H 1.427 0.003 2
227 491 20 ARG HD2 H 3.164 0.003 2
228 491 20 ARG HD3 H 3.164 0.003 2
229 491 20 ARG HE H 7.152 0.003 1
230 491 20 ARG C C 173.256 0.100 1
231 491 20 ARG CA C 53.61 0.100 1
232 491 20 ARG CB C 32.04 0.100 1
233 491 20 ARG CG C 26.413 0.100 1
234 491 20 ARG CD C 42.591 0.100 1
235 491 20 ARG N N 122.605 0.050 1
236 491 20 ARG NE N 86.565 0.050 1
237 492 21 VAL H H 8.157 0.003 1
238 492 21 VAL HA H 4.128 0.003 1
239 492 21 VAL HB H 1.735 0.003 1
240 492 21 VAL HG1 H 0.854 0.003 2
241 492 21 VAL HG2 H 0.371 0.003 2
242 492 21 VAL C C 173.470 0.100 1
243 492 21 VAL CA C 62.21 0.100 1
244 492 21 VAL CB C 32.04 0.100 1
245 492 21 VAL CG1 C 21.266 0.100 1
246 492 21 VAL CG2 C 20.328 0.100 1
247 492 21 VAL N N 123.769 0.050 1
248 493 22 TYR H H 8.981 0.003 1
249 493 22 TYR HA H 4.632 0.003 1
250 493 22 TYR HB2 H 2.72 0.003 2
251 493 22 TYR HB3 H 2.72 0.003 2
252 493 22 TYR HD1 H 6.977 0.003 1
253 493 22 TYR HD2 H 6.977 0.003 1
254 493 22 TYR HE1 H 6.778 0.003 1
255 493 22 TYR HE2 H 6.778 0.003 1
256 493 22 TYR C C 174.288 0.100 1
257 493 22 TYR CA C 56.308 0.100 1
258 493 22 TYR CB C 40.481 0.100 1
259 493 22 TYR CD1 C 132.844 0.100 1
260 493 22 TYR CD2 C 132.844 0.100 1
261 493 22 TYR CE1 C 117.105 0.100 1
262 493 22 TYR CE2 C 117.105 0.100 1
263 493 22 TYR N N 124.842 0.050 1
264 494 23 TYR H H 9.235 0.003 1
265 494 23 TYR HA H 4.763 0.003 1
266 494 23 TYR HB2 H 2.774 0.003 2
267 494 23 TYR HB3 H 2.497 0.003 2
268 494 23 TYR HD1 H 6.789 0.003 1
269 494 23 TYR HD2 H 6.789 0.003 1
270 494 23 TYR HE1 H 6.841 0.003 1
271 494 23 TYR HE2 H 6.841 0.003 1
272 494 23 TYR C C 173.811 0.100 1
273 494 23 TYR CA C 56.764 0.100 1
274 494 23 TYR CB C 38.722 0.100 1
275 494 23 TYR CD1 C 132.385 0.100 1
276 494 23 TYR CD2 C 132.385 0.100 1
277 494 23 TYR CE1 C 117.585 0.100 1
278 494 23 TYR CE2 C 117.585 0.100 1
279 494 23 TYR N N 120.511 0.050 1
280 495 24 ILE H H 9.136 0.003 1
281 495 24 ILE HA H 4.78 0.003 1
282 495 24 ILE HB H 0.953 0.003 1
283 495 24 ILE HG12 H 1.218 0.003 2
284 495 24 ILE HG13 H 1.077 0.003 2
285 495 24 ILE HG2 H 0.614 0.003 1
286 495 24 ILE HD1 H 0.614 0.003 1
287 495 24 ILE C C 174.764 0.100 1
288 495 24 ILE CA C 57.714 0.100 1
289 495 24 ILE CB C 36.729 0.100 1
290 495 24 ILE CG1 C 26.882 0.100 1
291 495 24 ILE CG2 C 17.046 0.100 1
292 495 24 ILE CD1 C 10.715 0.100 1
293 495 24 ILE N N 124.930 0.050 1
294 496 25 CYS H H 9.016 0.003 1
295 496 25 CYS HA H 4.745 0.003 1
296 496 25 CYS HB2 H 3.217 0.003 2
297 496 25 CYS HB3 H 3.492 0.003 2
298 496 25 CYS C C 176.128 0.100 1
299 496 25 CYS CA C 60.574 0.100 1
300 496 25 CYS CB C 29.227 0.100 1
301 496 25 CYS N N 127.535 0.050 1
302 497 26 ILE H H 8.295 0.003 1
303 497 26 ILE HA H 4.176 0.003 1
304 497 26 ILE HB H 1.633 0.003 1
305 497 26 ILE HG12 H 1.633 0.003 2
306 497 26 ILE HG13 H 1.437 0.003 2
307 497 26 ILE HG2 H 1.132 0.003 1
308 497 26 ILE HD1 H 0.931 0.003 1
309 497 26 ILE C C 177.925 0.100 1
310 497 26 ILE CA C 63.447 0.100 1
311 497 26 ILE CB C 39.543 0.100 1
312 497 26 ILE CG1 C 28.758 0.100 1
313 497 26 ILE CG2 C 17.28 0.100 1
314 497 26 ILE CD1 C 14.232 0.100 1
315 497 26 ILE N N 129.645 0.050 1
316 498 27 VAL H H 8.993 0.003 1
317 498 27 VAL HA H 3.939 0.003 1
318 498 27 VAL HB H 1.209 0.003 1
319 498 27 VAL HG1 H 0.928 0.003 2
320 498 27 VAL HG2 H 0.292 0.003 2
321 498 27 VAL C C 176.127 0.100 1
322 498 27 VAL CA C 64.619 0.100 1
323 498 27 VAL CB C 32.275 0.100 1
324 498 27 VAL CG1 C 21.969 0.100 1
325 498 27 VAL CG2 C 19.39 0.100 1
326 498 27 VAL N N 123.791 0.050 1
327 499 28 CYS H H 8.307 0.003 1
328 499 28 CYS HA H 5.157 0.003 1
329 499 28 CYS HB2 H 2.889 0.003 2
330 499 28 CYS HB3 H 3.544 0.003 2
331 499 28 CYS C C 177.106 0.100 1
332 499 28 CYS CA C 57.82 0.100 1
333 499 28 CYS CB C 31.571 0.100 1
334 499 28 CYS N N 117.267 0.050 1
335 500 29 LYS H H 8.169 0.003 1
336 500 29 LYS HA H 4.306 0.003 1
337 500 29 LYS HB2 H 2.197 0.003 2
338 500 29 LYS HB3 H 2.079 0.003 2
339 500 29 LYS HG2 H 1.475 0.003 2
340 500 29 LYS HG3 H 1.456 0.003 2
341 500 29 LYS HD2 H 1.804 0.003 2
342 500 29 LYS HD3 H 1.723 0.003 2
343 500 29 LYS HE2 H 3.073 0.003 2
344 500 29 LYS HE3 H 3.073 0.003 2
345 500 29 LYS C C 175.869 0.100 1
346 500 29 LYS CA C 57.585 0.100 1
347 500 29 LYS CB C 28.289 0.100 1
348 500 29 LYS CG C 25.006 0.100 1
349 500 29 LYS CD C 28.054 0.100 1
350 500 29 LYS CE C 41.887 0.100 1
351 500 29 LYS N N 117.950 0.050 1
352 501 30 ARG H H 8.071 0.003 1
353 501 30 ARG HA H 4.09 0.003 1
354 501 30 ARG HB2 H 2.103 0.003 2
355 501 30 ARG HB3 H 1.552 0.003 2
356 501 30 ARG HG2 H 1.552 0.003 2
357 501 30 ARG HG3 H 1.417 0.003 2
358 501 30 ARG HD2 H 3.221 0.003 2
359 501 30 ARG HD3 H 3.025 0.003 2
360 501 30 ARG HE H 7.387 0.003 1
361 501 30 ARG C C 175.587 0.100 1
362 501 30 ARG CA C 58.289 0.100 1
363 501 30 ARG CB C 29.694 0.100 1
364 501 30 ARG CD C 42.708 0.100 1
365 501 30 ARG N N 121.270 0.050 1
366 501 30 ARG NE N 88.565 0.050 1
367 502 31 SER H H 7.553 0.003 1
368 502 31 SER HA H 5.003 0.003 1
369 502 31 SER HB2 H 3.48 0.003 2
370 502 31 SER HB3 H 3.48 0.003 2
371 502 31 SER C C 174.417 0.100 1
372 502 31 SER CA C 55.475 0.100 1
373 502 31 SER CB C 65.088 0.100 1
374 502 31 SER N N 112.997 0.050 1
375 503 32 TYR H H 8.958 0.003 1
376 503 32 TYR HA H 4.996 0.003 1
377 503 32 TYR HB2 H 3.437 0.003 2
378 503 32 TYR HB3 H 2.815 0.003 2
379 503 32 TYR HD1 H 7.384 0.003 1
380 503 32 TYR HD2 H 7.384 0.003 1
381 503 32 TYR HE1 H 6.420 0.003 1
382 503 32 TYR HE2 H 6.420 0.003 1
383 503 32 TYR C C 173.707 0.100 1
384 503 32 TYR CA C 57.585 0.100 1
385 503 32 TYR CB C 42.244 0.100 1
386 503 32 TYR CD1 C 128.839 0.100 1
387 503 32 TYR CD2 C 128.839 0.100 1
388 503 32 TYR N N 121.115 0.050 1
389 504 33 VAL H H 9.988 0.003 1
390 504 33 VAL HA H 4.376 0.003 1
391 504 33 VAL HB H 2.431 0.003 1
392 504 33 VAL HG1 H 1.241 0.003 2
393 504 33 VAL HG2 H 1.117 0.003 2
394 504 33 VAL C C 176.390 0.100 1
395 504 33 VAL CA C 62.275 0.100 1
396 504 33 VAL CB C 33.025 0.100 1
397 504 33 VAL CG1 C 21.149 0.100 1
398 504 33 VAL CG2 C 21.09 0.100 1
399 504 33 VAL N N 119.390 0.050 1
400 505 34 CYS H H 7.518 0.003 1
401 505 34 CYS HA H 4.998 0.003 1
402 505 34 CYS HB2 H 3.251 0.003 2
403 505 34 CYS HB3 H 3.013 0.003 2
404 505 34 CYS C C 176.603 0.100 1
405 505 34 CYS CA C 56.647 0.100 1
406 505 34 CYS CB C 38.406 0.100 1
407 505 34 CYS N N 113.800 0.050 1
408 506 35 LEU H H 8.602 0.003 1
409 506 35 LEU HA H 3.325 0.003 1
410 506 35 LEU HB2 H 1.346 0.003 2
411 506 35 LEU HB3 H 0.334 0.003 2
412 506 35 LEU HG H 0.973 0.003 1
413 506 35 LEU HD1 H 0.515 0.003 2
414 506 35 LEU HD2 H 0.201 0.003 2
415 506 35 LEU C C 174.727 0.100 1
416 506 35 LEU CA C 56.647 0.100 1
417 506 35 LEU CB C 39.308 0.100 1
418 506 35 LEU CG C 25.71 0.100 1
419 506 35 LEU CD1 C 24.079 0.100 1
420 506 35 LEU CD2 C 21.266 0.100 1
421 506 35 LEU N N 129.535 0.050 1
422 507 36 THR H H 8.087 0.003 1
423 507 36 THR HA H 3.82 0.003 1
424 507 36 THR HB H 4.366 0.003 1
425 507 36 THR HG2 H 1.235 0.003 1
426 507 36 THR C C 178.905 0.100 1
427 507 36 THR CA C 64.15 0.100 1
428 507 36 THR CB C 66.26 0.100 1
429 507 36 THR CG2 C 21.266 0.100 1
430 507 36 THR N N 108.833 0.050 1
431 508 37 SER H H 7.23 0.003 1
432 508 37 SER HA H 4.123 0.003 1
433 508 37 SER HB2 H 4.424 0.003 2
434 508 37 SER HB3 H 4.424 0.003 2
435 508 37 SER C C 178.467 0.100 1
436 508 37 SER CA C 59.461 0.100 1
437 508 37 SER CB C 62.978 0.100 1
438 508 37 SER N N 119.009 0.050 1
439 509 38 LEU H H 7.114 0.003 1
440 509 38 LEU HA H 3.216 0.003 1
441 509 38 LEU HB2 H 1.937 0.003 2
442 509 38 LEU HB3 H 1.532 0.003 2
443 509 38 LEU HG H 1.662 0.003 1
444 509 38 LEU HD1 H 1.148 0.003 2
445 509 38 LEU HD2 H 0.942 0.003 2
446 509 38 LEU C C 176.740 0.100 1
447 509 38 LEU CA C 57.351 0.100 1
448 509 38 LEU CB C 39.074 0.100 1
449 509 38 LEU CD1 C 21.969 0.100 1
450 509 38 LEU CD2 C 25.475 0.100 1
451 509 38 LEU N N 127.365 0.050 1
452 510 39 ARG H H 8.1 0.003 1
453 510 39 ARG HA H 3.843 0.003 1
454 510 39 ARG HB2 H 1.889 0.003 2
455 510 39 ARG HB3 H 1.889 0.003 2
456 510 39 ARG HG2 H 1.764 0.003 2
457 510 39 ARG HG3 H 1.55 0.003 2
458 510 39 ARG HD2 H 3.039 0.003 2
459 510 39 ARG HD3 H 3.039 0.003 2
460 510 39 ARG HE H 8.89 0.003 1
461 510 39 ARG C C 178.472 0.100 1
462 510 39 ARG CA C 61.766 0.100 1
463 510 39 ARG CB C 28.992 0.100 1
464 510 39 ARG CG C 28.523 0.100 1
465 510 39 ARG CD C 42.122 0.100 1
466 510 39 ARG N N 119.955 0.050 1
467 510 39 ARG NE N 89.816 0.050 1
468 511 40 ARG H H 7.802 0.003 1
469 511 40 ARG HA H 4.078 0.003 1
470 511 40 ARG HB2 H 2.264 0.003 2
471 511 40 ARG HB3 H 1.994 0.003 2
472 511 40 ARG HG2 H 1.843 0.003 2
473 511 40 ARG HG3 H 1.408 0.003 2
474 511 40 ARG HD2 H 3.136 0.003 2
475 511 40 ARG HD3 H 3.136 0.003 2
476 511 40 ARG HE H 7.773 0.003 1
477 511 40 ARG C C 178.262 0.100 1
478 511 40 ARG CA C 59.054 0.100 1
479 511 40 ARG CB C 29.695 0.100 1
480 511 40 ARG N N 120.947 0.050 1
481 511 40 ARG NE N 80.815 0.050 1
482 512 41 HIS H H 7.809 0.003 1
483 512 41 HIS HA H 4.219 0.003 1
484 512 41 HIS HB2 H 3.376 0.003 2
485 512 41 HIS HB3 H 3.147 0.003 2
486 512 41 HIS HD1 H 12.785 0.003 1
487 512 41 HIS HD2 H 7.038 0.003 1
488 512 41 HIS HE1 H 7.893 0.003 1
489 512 41 HIS C C 178.069 0.100 1
490 512 41 HIS CA C 57.507 0.100 1
491 512 41 HIS CB C 27.39 0.100 1
492 512 41 HIS CD2 C 125.088 0.100 1
493 512 41 HIS CE1 C 138.299 0.100 1
494 512 41 HIS N N 116.820 0.050 1
495 512 41 HIS ND1 N 175.970 0.050 1
496 512 41 HIS NE2 N 214.773 0.050 1
497 513 42 PHE H H 8.898 0.003 1
498 513 42 PHE HA H 3.62 0.003 1
499 513 42 PHE HB2 H 3.547 0.003 2
500 513 42 PHE HB3 H 3.196 0.003 2
501 513 42 PHE HD1 H 7.815 0.003 1
502 513 42 PHE HD2 H 7.815 0.003 1
503 513 42 PHE HE1 H 7.62 0.003 1
504 513 42 PHE HE2 H 7.62 0.003 1
505 513 42 PHE HZ H 7.408 0.003 1
506 513 42 PHE C C 176.026 0.100 1
507 513 42 PHE CA C 61.102 0.100 1
508 513 42 PHE CB C 38.996 0.100 1
509 513 42 PHE CD1 C 132.891 0.100 1
510 513 42 PHE CD2 C 132.891 0.100 1
511 513 42 PHE CE1 C 130.953 0.100 1
512 513 42 PHE CE2 C 130.953 0.100 1
513 513 42 PHE CZ C 128.839 0.100 1
514 513 42 PHE N N 118.415 0.050 1
515 514 43 ASN H H 8.678 0.003 1
516 514 43 ASN HA H 4.988 0.003 1
517 514 43 ASN HB2 H 2.724 0.003 2
518 514 43 ASN HB3 H 2.418 0.003 2
519 514 43 ASN HD21 H 8.681 0.003 2
520 514 43 ASN HD22 H 8.431 0.003 2
521 514 43 ASN C C 176.236 0.100 1
522 514 43 ASN CA C 55.006 0.100 1
523 514 43 ASN CB C 40.129 0.100 1
524 514 43 ASN N N 114.080 0.050 1
525 514 43 ASN ND2 N 118.829 0.050 1
526 515 44 ILE H H 7.919 0.003 1
527 515 44 ILE HA H 2.997 0.003 1
528 515 44 ILE HB H 1.265 0.003 1
529 515 44 ILE HG12 H 0.97 0.003 2
530 515 44 ILE HG13 H 0.721 0.003 2
531 515 44 ILE HG2 H 0.592 0.003 1
532 515 44 ILE HD1 H 0.945 0.003 1
533 515 44 ILE C C 176.292 0.100 1
534 515 44 ILE CA C 63.447 0.100 1
535 515 44 ILE CB C 37.198 0.100 1
536 515 44 ILE CG1 C 28.289 0.100 1
537 515 44 ILE CG2 C 15.639 0.100 1
538 515 44 ILE CD1 C 14.232 0.100 1
539 515 44 ILE N N 114.035 0.050 1
540 516 45 HIS H H 7.17 0.003 1
541 516 45 HIS HA H 4.767 0.003 1
542 516 45 HIS HB2 H 3.004 0.003 2
543 516 45 HIS HB3 H 2.397 0.003 2
544 516 45 HIS HD2 H 6.295 0.003 1
545 516 45 HIS HE1 H 8.098 0.003 1
546 516 45 HIS C C 175.870 0.100 1
547 516 45 HIS CA C 54.542 0.100 1
548 516 45 HIS CB C 27.585 0.100 1
549 516 45 HIS CD2 C 127.667 0.100 1
550 516 45 HIS CE1 C 138.937 0.100 1
551 516 45 HIS N N 113.136 0.050 1
552 516 45 HIS ND1 N 169.208 0.050 1
553 516 45 HIS NE2 N 213.846 0.050 1
554 517 46 SER H H 7.886 0.003 1
555 517 46 SER HA H 4.359 0.003 1
556 517 46 SER HB2 H 4.16 0.003 2
557 517 46 SER HB3 H 3.978 0.003 2
558 517 46 SER C C 177.067 0.100 1
559 517 46 SER CA C 58.758 0.100 1
560 517 46 SER CB C 63.447 0.100 1
561 517 46 SER N N 112.852 0.050 1
562 518 47 TRP H H 9.274 0.003 1
563 518 47 TRP HA H 4.005 0.003 1
564 518 47 TRP HB2 H 3.507 0.003 2
565 518 47 TRP HB3 H 2.996 0.003 2
566 518 47 TRP HD1 H 7.003 0.003 1
567 518 47 TRP HE1 H 9.749 0.003 1
568 518 47 TRP HE3 H 7.586 0.003 1
569 518 47 TRP HZ2 H 7.604 0.003 1
570 518 47 TRP HZ3 H 6.782 0.003 1
571 518 47 TRP HH2 H 6.819 0.003 1
572 518 47 TRP C C 175.133 0.100 1
573 518 47 TRP CA C 57.82 0.100 1
574 518 47 TRP CB C 25.71 0.100 1
575 518 47 TRP CD1 C 127.196 0.100 1
576 518 47 TRP CE3 C 119.461 0.100 1
577 518 47 TRP CZ2 C 113.845 0.100 1
578 518 47 TRP CZ3 C 119.461 0.100 1
579 518 47 TRP CH2 C 122.509 0.100 1
580 518 47 TRP N N 122.824 0.050 1
581 518 47 TRP NE1 N 128.756 0.050 1
582 519 48 GLU H H 7.828 0.003 1
583 519 48 GLU HA H 4.042 0.003 1
584 519 48 GLU HB2 H 2.137 0.003 2
585 519 48 GLU HB3 H 2.137 0.003 2
586 519 48 GLU HG2 H 2.447 0.003 2
587 519 48 GLU HG3 H 2.342 0.003 2
588 519 48 GLU C C 175.353 0.100 1
589 519 48 GLU CA C 58.758 0.100 1
590 519 48 GLU CB C 29.695 0.100 1
591 519 48 GLU CG C 36.26 0.100 1
592 519 48 GLU N N 119.673 0.050 1
593 520 49 LYS H H 9.085 0.003 1
594 520 49 LYS HA H 4.544 0.003 1
595 520 49 LYS HB2 H 1.546 0.003 2
596 520 49 LYS HB3 H 1.358 0.003 2
597 520 49 LYS HG2 H 1.336 0.003 2
598 520 49 LYS HG3 H 1.342 0.003 2
599 520 49 LYS HD2 H 1.762 0.003 2
600 520 49 LYS HD3 H 1.664 0.003 2
601 520 49 LYS HE2 H 3.01 0.003 2
602 520 49 LYS HE3 H 3.01 0.003 2
603 520 49 LYS C C 178.036 0.100 1
604 520 49 LYS CA C 53.845 0.100 1
605 520 49 LYS CB C 34.385 0.100 1
606 520 49 LYS CG C 24.772 0.100 1
607 520 49 LYS CD C 28.523 0.100 1
608 520 49 LYS CE C 41.419 0.100 1
609 520 49 LYS N N 118.358 0.050 1
610 521 50 LYS H H 8.238 0.003 1
611 521 50 LYS HA H 4.658 0.003 1
612 521 50 LYS HB2 H 1.75 0.003 2
613 521 50 LYS HB3 H 1.704 0.003 2
614 521 50 LYS HG2 H 1.53 0.003 2
615 521 50 LYS HG3 H 1.53 0.003 2
616 521 50 LYS HD2 H 1.667 0.003 2
617 521 50 LYS HD3 H 1.667 0.003 2
618 521 50 LYS HE2 H 2.984 0.003 2
619 521 50 LYS HE3 H 2.916 0.003 2
620 521 50 LYS C C 175.168 0.100 1
621 521 50 LYS CA C 54.537 0.100 1
622 521 50 LYS CB C 35.323 0.100 1
623 521 50 LYS CG C 25.241 0.100 1
624 521 50 LYS CD C 28.523 0.100 1
625 521 50 LYS CE C 41.653 0.100 1
626 521 50 LYS N N 118.859 0.050 1
627 522 51 TYR H H 7.788 0.003 1
628 522 51 TYR HA H 5.028 0.003 1
629 522 51 TYR HB2 H 3.105 0.003 2
630 522 51 TYR HB3 H 2.549 0.003 2
631 522 51 TYR HD1 H 6.978 0.003 1
632 522 51 TYR HD2 H 6.978 0.003 1
633 522 51 TYR HE1 H 6.715 0.003 1
634 522 51 TYR HE2 H 6.715 0.003 1
635 522 51 TYR C C 175.016 0.100 1
636 522 51 TYR CA C 54.537 0.100 1
637 522 51 TYR CB C 37.198 0.100 1
638 522 51 TYR CD1 C 132.863 0.100 1
639 522 51 TYR CD2 C 132.863 0.100 1
640 522 51 TYR N N 117.305 0.050 1
641 523 52 PRO HA H 5.026 0.003 1
642 523 52 PRO HB2 H 2.315 0.003 2
643 523 52 PRO HB3 H 2.216 0.003 2
644 523 52 PRO HG2 H 2.253 0.003 2
645 523 52 PRO HG3 H 1.981 0.003 2
646 523 52 PRO HD2 H 3.885 0.003 2
647 523 52 PRO HD3 H 3.521 0.003 2
648 523 52 PRO CA C 61.806 0.100 1
649 523 52 PRO CB C 31.839 0.100 1
650 523 52 PRO CG C 26.413 0.100 1
651 523 52 PRO CD C 51.031 0.100 1
652 524 53 CYS H H 9.21 0.003 1
653 524 53 CYS HA H 4.739 0.003 1
654 524 53 CYS HB2 H 3.16 0.003 2
655 524 53 CYS HB3 H 3.662 0.003 2
656 524 53 CYS C C 176.841 0.100 1
657 524 53 CYS CA C 60.29 0.100 1
658 524 53 CYS CB C 29.344 0.100 1
659 524 53 CYS N N 126.569 0.050 1
660 525 54 ARG H H 9.724 0.003 1
661 525 54 ARG HA H 4.285 0.003 1
662 525 54 ARG HB2 H 1.629 0.003 2
663 525 54 ARG HB3 H 1.593 0.003 2
664 525 54 ARG HG2 H 1.679 0.003 2
665 525 54 ARG HG3 H 1.41 0.003 2
666 525 54 ARG HD2 H 3.361 0.003 2
667 525 54 ARG HD3 H 3.162 0.003 2
668 525 54 ARG HE H 10.044 0.003 1
669 525 54 ARG C C 176.390 0.100 1
670 525 54 ARG CA C 58.043 0.100 1
671 525 54 ARG CB C 27.576 0.100 1
672 525 54 ARG CG C 30.399 0.100 1
673 525 54 ARG N N 130.294 0.050 1
674 525 54 ARG NE N 88.815 0.050 1
675 526 55 TYR H H 10.439 0.003 1
676 526 55 TYR HA H 4.517 0.003 1
677 526 55 TYR HB2 H 2.513 0.003 2
678 526 55 TYR HB3 H 1.363 0.003 2
679 526 55 TYR HD1 H 7.118 0.003 1
680 526 55 TYR HD2 H 7.118 0.003 1
681 526 55 TYR HE1 H 6.753 0.003 1
682 526 55 TYR HE2 H 6.753 0.003 1
683 526 55 TYR C C 176.659 0.100 1
684 526 55 TYR CA C 58.054 0.100 1
685 526 55 TYR CB C 37.628 0.100 1
686 526 55 TYR CD1 C 132.614 0.100 1
687 526 55 TYR CD2 C 132.614 0.100 1
688 526 55 TYR CE1 C 116.882 0.100 1
689 526 55 TYR CE2 C 116.882 0.100 1
690 526 55 TYR N N 122.622 0.050 1
691 527 56 CYS H H 8.462 0.003 1
692 527 56 CYS HA H 5.153 0.003 1
693 527 56 CYS HB2 H 3.271 0.003 2
694 527 56 CYS HB3 H 3.537 0.003 2
695 527 56 CYS C C 175.243 0.100 1
696 527 56 CYS CA C 58.148 0.100 1
697 527 56 CYS CB C 30.164 0.100 1
698 527 56 CYS N N 122.873 0.050 1
699 528 57 GLU H H 8.704 0.003 1
700 528 57 GLU HA H 4.453 0.003 1
701 528 57 GLU HB2 H 2.256 0.003 2
702 528 57 GLU HB3 H 2.133 0.003 2
703 528 57 GLU HG2 H 2.39 0.003 2
704 528 57 GLU HG3 H 2.256 0.003 2
705 528 57 GLU C C 173.484 0.100 1
706 528 57 GLU CA C 57.39 0.100 1
707 528 57 GLU CB C 29.608 0.100 1
708 528 57 GLU CG C 35.557 0.100 1
709 528 57 GLU N N 115.906 0.050 1
710 529 58 LYS H H 8.696 0.003 1
711 529 58 LYS HA H 4.041 0.003 1
712 529 58 LYS HB2 H 1.536 0.003 2
713 529 58 LYS HB3 H 1.284 0.003 2
714 529 58 LYS HG2 H 1.515 0.003 2
715 529 58 LYS HG3 H 1.284 0.003 2
716 529 58 LYS HD2 H 1.515 0.003 2
717 529 58 LYS HD3 H 1.515 0.003 2
718 529 58 LYS HE2 H 2.963 0.003 2
719 529 58 LYS HE3 H 2.927 0.003 2
720 529 58 LYS C C 176.881 0.100 1
721 529 58 LYS CA C 57.585 0.100 1
722 529 58 LYS CB C 33.212 0.100 1
723 529 58 LYS CG C 25.71 0.100 1
724 529 58 LYS CD C 28.289 0.100 1
725 529 58 LYS CE C 41.184 0.100 1
726 529 58 LYS N N 125.068 0.050 1
727 530 59 VAL H H 8.054 0.003 1
728 530 59 VAL HA H 4.541 0.003 1
729 530 59 VAL HB H 1.861 0.003 1
730 530 59 VAL HG1 H 0.947 0.003 2
731 530 59 VAL HG2 H 0.947 0.003 2
732 530 59 VAL C C 175.118 0.100 1
733 530 59 VAL CA C 60.633 0.100 1
734 530 59 VAL CB C 34.15 0.100 1
735 530 59 VAL CG1 C 20.562 0.100 1
736 530 59 VAL CG2 C 21.266 0.100 1
737 530 59 VAL N N 119.525 0.050 1
738 531 60 PHE H H 8.167 0.003 1
739 531 60 PHE HB2 H 3.381 0.003 2
740 531 60 PHE HB3 H 3.292 0.003 2
741 531 60 PHE HD1 H 7.251 0.003 1
742 531 60 PHE HD2 H 7.251 0.003 1
743 531 60 PHE HE1 H 6.43 0.003 1
744 531 60 PHE HE2 H 6.43 0.003 1
745 531 60 PHE C C 174.185 0.100 1
746 531 60 PHE CA C 55.586 0.100 1
747 531 60 PHE CB C 41.184 0.100 1
748 531 60 PHE CD1 C 130.950 0.100 1
749 531 60 PHE CD2 C 130.950 0.100 1
750 531 60 PHE CE1 C 129.074 0.100 1
751 531 60 PHE CE2 C 129.074 0.100 1
752 531 60 PHE N N 122.568 0.050 1
753 532 61 PRO HA H 4.359 0.003 1
754 532 61 PRO HG2 H 2.373 0.003 2
755 532 61 PRO HG3 H 1.824 0.003 2
756 532 61 PRO HD2 H 4.255 0.003 2
757 532 61 PRO HD3 H 4.255 0.003 2
758 532 61 PRO CA C 62.216 0.100 1
759 532 61 PRO CB C 29.93 0.100 1
760 532 61 PRO CG C 25.71 0.100 1
761 532 61 PRO CD C 50.525 0.100 1
762 533 62 LEU H H 6.587 0.003 1
763 533 62 LEU HA H 4.086 0.003 1
764 533 62 LEU HB2 H 1.509 0.003 2
765 533 62 LEU HB3 H -0.202 0.003 2
766 533 62 LEU HG H 1.507 0.003 1
767 533 62 LEU HD1 H 0.542 0.003 2
768 533 62 LEU HD2 H 0.475 0.003 2
769 533 62 LEU C C 175.091 0.100 1
770 533 62 LEU CA C 55.006 0.100 1
771 533 62 LEU CB C 43.529 0.100 1
772 533 62 LEU CG C 30.633 0.100 1
773 533 62 LEU CD1 C 25.71 0.100 1
774 533 62 LEU CD2 C 21.266 0.100 1
775 533 62 LEU N N 122.335 0.050 1
776 534 63 ALA H H 7.698 0.003 1
777 534 63 ALA HA H 2.993 0.003 1
778 534 63 ALA HB H 1.227 0.003 1
779 534 63 ALA C C 175.439 0.100 1
780 534 63 ALA CA C 54.537 0.100 1
781 534 63 ALA CB C 18.452 0.100 1
782 534 63 ALA N N 126.722 0.050 1
783 535 64 GLU H H 9.535 0.003 1
784 535 64 GLU HA H 4.675 0.003 1
785 535 64 GLU HB2 H 1.978 0.003 2
786 535 64 GLU HB3 H 1.978 0.003 2
787 535 64 GLU HG2 H 2.418 0.003 2
788 535 64 GLU HG3 H 2.206 0.003 2
789 535 64 GLU C C 180.126 0.100 1
790 535 64 GLU CA C 58.526 0.100 1
791 535 64 GLU N N 119.354 0.050 1
792 536 65 TYR H H 6.552 0.003 1
793 536 65 TYR HA H 4.368 0.003 1
794 536 65 TYR HB2 H 3.408 0.003 2
795 536 65 TYR HB3 H 3.295 0.003 2
796 536 65 TYR HD1 H 7.567 0.003 1
797 536 65 TYR HD2 H 7.567 0.003 1
798 536 65 TYR HE1 H 7.02 0.003 1
799 536 65 TYR HE2 H 7.02 0.003 1
800 536 65 TYR C C 178.004 0.100 1
801 536 65 TYR CA C 56.179 0.100 1
802 536 65 TYR CB C 35.556 0.100 1
803 536 65 TYR CD1 C 130.950 0.100 1
804 536 65 TYR CD2 C 130.950 0.100 1
805 536 65 TYR CE1 C 118.523 0.100 1
806 536 65 TYR CE2 C 118.523 0.100 1
807 536 65 TYR N N 114.592 0.050 1
808 537 66 ARG H H 7.016 0.003 1
809 537 66 ARG HA H 3.209 0.003 1
810 537 66 ARG HB2 H 2.497 0.003 2
811 537 66 ARG HB3 H 1.793 0.003 2
812 537 66 ARG HG2 H 1.793 0.003 2
813 537 66 ARG HG3 H 1.649 0.003 2
814 537 66 ARG HD2 H 3.472 0.003 2
815 537 66 ARG HD3 H 3.112 0.003 2
816 537 66 ARG HE H 8.171 0.003 1
817 537 66 ARG C C 179.469 0.100 1
818 537 66 ARG CA C 59.131 0.100 1
819 537 66 ARG CB C 27.179 0.100 1
820 537 66 ARG CD C 43.294 0.100 1
821 537 66 ARG N N 119.820 0.050 1
822 537 66 ARG NE N 86.315 0.050 1
823 538 67 THR H H 8.41 0.003 1
824 538 67 THR HA H 3.939 0.003 1
825 538 67 THR HB H 4.502 0.003 1
826 538 67 THR HG2 H 1.366 0.003 1
827 538 67 THR C C 177.538 0.100 1
828 538 67 THR CA C 66.026 0.100 1
829 538 67 THR CB C 66.964 0.100 1
830 538 67 THR CG2 C 23.61 0.100 1
831 538 67 THR N N 120.080 0.050 1
832 539 68 LYS H H 8.012 0.003 1
833 539 68 LYS HA H 4.054 0.003 1
834 539 68 LYS HB2 H 2.142 0.003 2
835 539 68 LYS HB3 H 1.973 0.003 2
836 539 68 LYS HG2 H 1.694 0.003 2
837 539 68 LYS HG3 H 1.694 0.003 2
838 539 68 LYS HD2 H 1.902 0.003 2
839 539 68 LYS HD3 H 1.804 0.003 2
840 539 68 LYS HE2 H 3.545 0.003 2
841 539 68 LYS HE3 H 3.275 0.003 2
842 539 68 LYS C C 176.139 0.100 1
843 539 68 LYS CA C 57.116 0.100 1
844 539 68 LYS CB C 31.859 0.100 1
845 539 68 LYS CD C 27.585 0.100 1
846 539 68 LYS CE C 42.122 0.100 1
847 539 68 LYS N N 117.252 0.050 1
848 540 69 HIS H H 7.536 0.003 1
849 540 69 HIS HA H 4.548 0.003 1
850 540 69 HIS HB2 H 3.316 0.003 2
851 540 69 HIS HB3 H 3.148 0.003 2
852 540 69 HIS HD2 H 7.916 0.003 1
853 540 69 HIS HE1 H 8.092 0.003 1
854 540 69 HIS C C 179.568 0.100 1
855 540 69 HIS CA C 58.758 0.100 1
856 540 69 HIS CB C 28.26 0.100 1
857 540 69 HIS CD2 C 137.280 0.100 1
858 540 69 HIS CE1 C 139.390 0.100 1
859 540 69 HIS N N 118.983 0.050 1
860 540 69 HIS ND1 N 173.489 0.050 1
861 540 69 HIS NE2 N 217.210 0.050 1
862 541 70 GLU H H 9.54 0.003 1
863 541 70 GLU HA H 4.215 0.003 1
864 541 70 GLU HB2 H 2.656 0.003 2
865 541 70 GLU HB3 H 2.355 0.003 2
866 541 70 GLU HG2 H 3.275 0.003 2
867 541 70 GLU HG3 H 3.275 0.003 2
868 541 70 GLU C C 177.829 0.100 1
869 541 70 GLU CA C 61.181 0.100 1
870 541 70 GLU CB C 29.712 0.100 1
871 541 70 GLU N N 122.073 0.050 1
872 542 71 ILE H H 8.275 0.003 1
873 542 71 ILE HA H 4.335 0.003 1
874 542 71 ILE HB H 2.163 0.003 1
875 542 71 ILE HG12 H 1.796 0.003 2
876 542 71 ILE HG13 H 1.679 0.003 2
877 542 71 ILE HG2 H 1.141 0.003 1
878 542 71 ILE HD1 H 1.001 0.003 1
879 542 71 ILE C C 179.666 0.100 1
880 542 71 ILE CA C 61.806 0.100 1
881 542 71 ILE CB C 36.729 0.100 1
882 542 71 ILE CG1 C 28.664 0.100 1
883 542 71 ILE CG2 C 17.514 0.100 1
884 542 71 ILE CD1 C 11.887 0.100 1
885 542 71 ILE N N 121.307 0.050 1
886 543 72 HIS H H 7.744 0.003 1
887 543 72 HIS HA H 4.257 0.003 1
888 543 72 HIS HB2 H 3.333 0.003 2
889 543 72 HIS HB3 H 3.333 0.003 2
890 543 72 HIS HD2 H 7.336 0.003 1
891 543 72 HIS HE1 H 8.542 0.003 1
892 543 72 HIS C C 178.283 0.100 1
893 543 72 HIS CA C 58.758 0.100 1
894 543 72 HIS CB C 26.882 0.100 1
895 543 72 HIS CD2 C 119.493 0.100 1
896 543 72 HIS CE1 C 135.855 0.100 1
897 543 72 HIS N N 118.514 0.050 1
898 543 72 HIS ND1 N 190.035 0.050 1
899 543 72 HIS NE2 N 177.109 0.050 1
900 544 73 HIS H H 7.537 0.003 1
901 544 73 HIS HA H 4.317 0.003 1
902 544 73 HIS HB2 H 3.255 0.003 2
903 544 73 HIS HB3 H 2.362 0.003 2
904 544 73 HIS HD2 H 6.761 0.003 1
905 544 73 HIS HE1 H 8.132 0.003 1
906 544 73 HIS C C 178.058 0.100 1
907 544 73 HIS CA C 58.054 0.100 1
908 544 73 HIS CB C 36.882 0.100 1
909 544 73 HIS CD2 C 127.902 0.100 1
910 544 73 HIS CE1 C 139.390 0.100 1
911 544 73 HIS N N 115.805 0.050 1
912 544 73 HIS ND1 N 172.212 0.050 1
913 544 73 HIS NE2 N 215.603 0.050 1
914 545 74 THR H H 7.991 0.003 1
915 545 74 THR HA H 4.184 0.003 1
916 545 74 THR HB H 4.404 0.003 1
917 545 74 THR HG2 H 1.228 0.003 1
918 545 74 THR C C 177.277 0.100 1
919 545 74 THR CA C 62.509 0.100 1
920 545 74 THR CB C 68.839 0.100 1
921 545 74 THR CG2 C 21.266 0.100 1
922 545 74 THR N N 109.469 0.050 1
923 546 75 GLY H H 8.53 0.003 1
924 546 75 GLY HA2 H 4.029 0.003 2
925 546 75 GLY HA3 H 3.664 0.003 2
926 546 75 GLY C C 177.501 0.100 1
927 546 75 GLY CA C 44.935 0.100 1
928 546 75 GLY N N 113.407 0.050 1
929 547 76 GLU H H 7.301 0.003 1
930 547 76 GLU HA H 3.913 0.003 1
931 547 76 GLU HB2 H 1.975 0.003 2
932 547 76 GLU HB3 H 1.82 0.003 2
933 547 76 GLU HG2 H 2.338 0.003 2
934 547 76 GLU HG3 H 2.007 0.003 2
935 547 76 GLU C C 173.687 0.100 1
936 547 76 GLU CA C 56.413 0.100 1
937 547 76 GLU CB C 29.123 0.100 1
938 547 76 GLU CG C 34.854 0.100 1
939 547 76 GLU N N 123.901 0.050 1
940 548 77 ARG H H 8.752 0.003 1
941 548 77 ARG HA H 4.444 0.003 1
942 548 77 ARG HB2 H 1.209 0.003 2
943 548 77 ARG HB3 H 1.209 0.003 2
944 548 77 ARG HG2 H 1.82 0.003 2
945 548 77 ARG HG3 H 1.057 0.003 2
946 548 77 ARG HD2 H 2.975 0.003 2
947 548 77 ARG HD3 H 2.975 0.003 2
948 548 77 ARG HE H 7.077 0.003 1
949 548 77 ARG C C 175.180 0.100 1
950 548 77 ARG CA C 55.059 0.100 1
951 548 77 ARG CB C 29.227 0.100 1
952 548 77 ARG CG C 26.882 0.100 1
953 548 77 ARG CD C 43.06 0.100 1
954 548 77 ARG N N 128.505 0.050 1
955 548 77 ARG NE N 86.065 0.050 1
956 549 78 ARG H H 9.44 0.003 1
957 549 78 ARG HA H 4.205 0.003 1
958 549 78 ARG HB2 H 2.422 0.003 2
959 549 78 ARG HB3 H 1.426 0.003 2
960 549 78 ARG HG2 H 1.695 0.003 2
961 549 78 ARG HG3 H 1.695 0.003 2
962 549 78 ARG HD2 H 3.161 0.003 2
963 549 78 ARG HD3 H 3.161 0.003 2
964 549 78 ARG HE H 9.452 0.003 1
965 549 78 ARG C C 175.850 0.100 1
966 549 78 ARG CA C 57.35 0.100 1
967 549 78 ARG CB C 32.98 0.100 1
968 549 78 ARG N N 121.815 0.050 1
969 549 78 ARG NE N 81.815 0.050 1
970 550 79 TYR H H 8.287 0.003 1
971 550 79 TYR HB2 H 3.041 0.003 2
972 550 79 TYR HB3 H 2.583 0.003 2
973 550 79 TYR HE1 H 6.855 0.003 1
974 550 79 TYR HE2 H 6.855 0.003 1
975 550 79 TYR C C 176.129 0.100 1
976 550 79 TYR CA C 58.169 0.100 1
977 550 79 TYR CB C 38.994 0.100 1
978 550 79 TYR CE1 C 131.419 0.100 1
979 550 79 TYR CE2 C 131.419 0.100 1
980 550 79 TYR N N 116.087 0.050 1
981 551 80 GLN H H 9.656 0.003 1
982 551 80 GLN HA H 5.275 0.003 1
983 551 80 GLN HB2 H 2.051 0.003 2
984 551 80 GLN HB3 H 1.942 0.003 2
985 551 80 GLN HG2 H 2.331 0.003 2
986 551 80 GLN HG3 H 2.276 0.003 2
987 551 80 GLN HE21 H 7.661 0.003 2
988 551 80 GLN HE22 H 7.001 0.003 2
989 551 80 GLN C C 175.080 0.100 1
990 551 80 GLN CA C 53.61 0.100 1
991 551 80 GLN CB C 31.152 0.100 1
992 551 80 GLN N N 125.096 0.050 1
993 551 80 GLN NE2 N 112.052 0.050 1
994 552 81 CYS H H 9.427 0.003 1
995 552 81 CYS HA H 4.584 0.003 1
996 552 81 CYS HB2 H 3.075 0.003 2
997 552 81 CYS HB3 H 3.582 0.003 2
998 552 81 CYS C C 175.231 0.100 1
999 552 81 CYS CA C 59.461 0.100 1
1000 552 81 CYS CB C 29.695 0.100 1
1001 552 81 CYS N N 128.697 0.050 1
1002 553 82 LEU H H 8.632 0.003 1
1003 553 82 LEU HA H 4.396 0.003 1
1004 553 82 LEU HB2 H 1.589 0.003 2
1005 553 82 LEU HB3 H 1.545 0.003 2
1006 553 82 LEU HG H 1.428 0.003 1
1007 553 82 LEU HD1 H 0.757 0.003 2
1008 553 82 LEU HD2 H 0.757 0.003 2
1009 553 82 LEU C C 177.402 0.100 1
1010 553 82 LEU CA C 55.71 0.100 1
1011 553 82 LEU CB C 40.246 0.100 1
1012 553 82 LEU CG C 26.413 0.100 1
1013 553 82 LEU CD1 C 21.5 0.100 1
1014 553 82 LEU CD2 C 24.772 0.100 1
1015 553 82 LEU N N 130.168 0.050 1
1016 554 83 ALA H H 8.847 0.003 1
1017 554 83 ALA HA H 4.295 0.003 1
1018 554 83 ALA HB H 0.75 0.003 1
1019 554 83 ALA C C 177.657 0.100 1
1020 554 83 ALA CA C 53.61 0.100 1
1021 554 83 ALA CB C 16.577 0.100 1
1022 554 83 ALA N N 125.048 0.050 1
1023 555 84 CYS H H 8.146 0.003 1
1024 555 84 CYS HA H 5.299 0.003 1
1025 555 84 CYS HB2 H 3.065 0.003 2
1026 555 84 CYS HB3 H 3.549 0.003 2
1027 555 84 CYS C C 178.854 0.100 1
1028 555 84 CYS CA C 57.82 0.100 1
1029 555 84 CYS CB C 31.665 0.100 1
1030 555 84 CYS N N 113.388 0.050 1
1031 556 85 GLY H H 8.104 0.003 1
1032 556 85 GLY HA2 H 4.413 0.003 2
1033 556 85 GLY HA3 H 3.962 0.003 2
1034 556 85 GLY C C 176.084 0.100 1
1035 556 85 GLY CA C 45.639 0.100 1
1036 556 85 GLY N N 114.264 0.050 1
1037 557 86 LYS H H 8.043 0.003 1
1038 557 86 LYS HA H 4.11 0.003 1
1039 557 86 LYS HB2 H 1.499 0.003 2
1040 557 86 LYS HB3 H 1.39 0.003 2
1041 557 86 LYS HG2 H 1.668 0.003 2
1042 557 86 LYS HG3 H 1.245 0.003 2
1043 557 86 LYS HD2 H 1.583 0.003 2
1044 557 86 LYS HD3 H 1.583 0.003 2
1045 557 86 LYS HE2 H 3.065 0.003 2
1046 557 86 LYS HE3 H 3.065 0.003 2
1047 557 86 LYS C C 174.300 0.100 1
1048 557 86 LYS CA C 57.585 0.100 1
1049 557 86 LYS CB C 33.447 0.100 1
1050 557 86 LYS CG C 26.179 0.100 1
1051 557 86 LYS CD C 28.758 0.100 1
1052 557 86 LYS CE C 41.184 0.100 1
1053 557 86 LYS N N 123.318 0.050 1
1054 558 87 SER H H 7.864 0.003 1
1055 558 87 SER HA H 5.661 0.003 1
1056 558 87 SER HB2 H 3.585 0.003 2
1057 558 87 SER HB3 H 3.497 0.003 2
1058 558 87 SER C C 174.321 0.100 1
1059 558 87 SER CA C 56.179 0.100 1
1060 558 87 SER CB C 65.088 0.100 1
1061 558 87 SER N N 115.947 0.050 1
1062 559 88 PHE H H 9.488 0.003 1
1063 559 88 PHE HA H 4.781 0.003 1
1064 559 88 PHE HB2 H 3.312 0.003 2
1065 559 88 PHE HB3 H 2.756 0.003 2
1066 559 88 PHE HD1 H 7.133 0.003 1
1067 559 88 PHE HD2 H 7.133 0.003 1
1068 559 88 PHE HE1 H 6.894 0.003 1
1069 559 88 PHE HE2 H 6.894 0.003 1
1070 559 88 PHE HZ H 5.849 0.003 1
1071 559 88 PHE C C 173.632 0.100 1
1072 559 88 PHE CA C 56.687 0.100 1
1073 559 88 PHE CB C 44.232 0.100 1
1074 559 88 PHE CD1 C 131.149 0.100 1
1075 559 88 PHE CD2 C 131.149 0.100 1
1076 559 88 PHE CE1 C 130.950 0.100 1
1077 559 88 PHE CE2 C 130.950 0.100 1
1078 559 88 PHE CZ C 128.136 0.100 1
1079 559 88 PHE N N 117.815 0.050 1
1080 560 89 ILE H H 9.306 0.003 1
1081 560 89 ILE HA H 4.47 0.003 1
1082 560 89 ILE HB H 1.843 0.003 1
1083 560 89 ILE HG12 H 1.633 0.003 2
1084 560 89 ILE HG13 H 1.262 0.003 2
1085 560 89 ILE HG2 H 1.03 0.003 1
1086 560 89 ILE HD1 H 0.785 0.003 1
1087 560 89 ILE C C 175.986 0.100 1
1088 560 89 ILE CA C 62.04 0.100 1
1089 560 89 ILE CB C 39.308 0.100 1
1090 560 89 ILE CG1 C 28.054 0.100 1
1091 560 89 ILE CG2 C 16.811 0.100 1
1092 560 89 ILE CD1 C 13.763 0.100 1
1093 560 89 ILE N N 118.092 0.050 1
1094 561 90 ASN H H 7.387 0.003 1
1095 561 90 ASN HA H 4.683 0.003 1
1096 561 90 ASN HB2 H 3.329 0.003 2
1097 561 90 ASN HB3 H 3.014 0.003 2
1098 561 90 ASN HD21 H 7.668 0.003 2
1099 561 90 ASN HD22 H 5.896 0.003 2
1100 561 90 ASN C C 175.350 0.100 1
1101 561 90 ASN CA C 50.797 0.100 1
1102 561 90 ASN CB C 39.777 0.100 1
1103 561 90 ASN N N 114.751 0.050 1
1104 561 90 ASN ND2 N 110.044 0.050 1
1105 562 91 TYR H H 8.243 0.003 1
1106 562 91 TYR HB2 H 2.768 0.003 2
1107 562 91 TYR HB3 H 2.688 0.003 2
1108 562 91 TYR HD1 H 6.934 0.003 1
1109 562 91 TYR HD2 H 6.834 0.003 1
1110 562 91 TYR HE1 H 7.117 0.003 1
1111 562 91 TYR HE2 H 7.117 0.003 1
1112 562 91 TYR C C 172.730 0.100 1
1113 562 91 TYR CA C 59.907 0.100 1
1114 562 91 TYR CB C 38.48 0.100 1
1115 562 91 TYR CD1 C 121.571 0.100 1
1116 562 91 TYR CD2 C 121.571 0.100 1
1117 562 91 TYR CE1 C 118.289 0.100 1
1118 562 91 TYR CE2 C 118.289 0.100 1
1119 562 91 TYR N N 118.833 0.050 1
1120 563 92 GLN H H 8.524 0.003 1
1121 563 92 GLN HA H 3.72 0.003 1
1122 563 92 GLN HB2 H 1.953 0.003 2
1123 563 92 GLN HB3 H 1.622 0.003 2
1124 563 92 GLN HG2 H 3.064 0.003 2
1125 563 92 GLN HG3 H 2.496 0.003 2
1126 563 92 GLN HE21 H 7.172 0.003 2
1127 563 92 GLN HE22 H 6.96 0.003 2
1128 563 92 GLN C C 176.326 0.100 1
1129 563 92 GLN CA C 61.102 0.100 1
1130 563 92 GLN CB C 25.45 0.100 1
1131 563 92 GLN CG C 34.15 0.100 1
1132 563 92 GLN N N 119.525 0.050 1
1133 563 92 GLN NE2 N 116.019 0.050 1
1134 564 93 PHE H H 8.904 0.003 1
1135 564 93 PHE HA H 4.427 0.003 1
1136 564 93 PHE HB2 H 3.357 0.003 2
1137 564 93 PHE HB3 H 3.031 0.003 2
1138 564 93 PHE HD1 H 7.527 0.003 1
1139 564 93 PHE HD2 H 7.527 0.003 1
1140 564 93 PHE HE1 H 7.606 0.003 1
1141 564 93 PHE HE2 H 7.606 0.003 1
1142 564 93 PHE HZ H 7.69 0.003 1
1143 564 93 PHE C C 179.429 0.100 1
1144 564 93 PHE CA C 59.461 0.100 1
1145 564 93 PHE CB C 38.488 0.100 1
1146 564 93 PHE CD1 C 130.930 0.100 1
1147 564 93 PHE CD2 C 130.930 0.100 1
1148 564 93 PHE CE1 C 130.715 0.100 1
1149 564 93 PHE CE2 C 130.715 0.100 1
1150 564 93 PHE CZ C 129.543 0.100 1
1151 564 93 PHE N N 118.625 0.050 1
1152 565 94 MET H H 7.153 0.003 1
1153 565 94 MET HA H 3.72 0.003 1
1154 565 94 MET HB2 H 1.797 0.003 2
1155 565 94 MET HB3 H 1.58 0.003 2
1156 565 94 MET HG2 H 2.734 0.003 2
1157 565 94 MET HG3 H 2.734 0.003 2
1158 565 94 MET HE H 0.55 0.003 1
1159 565 94 MET C C 178.642 0.100 1
1160 565 94 MET CA C 58.037 0.100 1
1161 565 94 MET CG C 29.695 0.100 1
1162 565 94 MET CE C 14.935 0.100 1
1163 565 94 MET N N 120.996 0.050 1
1164 566 95 SER H H 8.918 0.003 1
1165 566 95 SER HA H 3.72 0.003 1
1166 566 95 SER HB2 H 3.719 0.003 2
1167 566 95 SER HB3 H 3.543 0.003 2
1168 566 95 SER C C 176.710 0.100 1
1169 566 95 SER CA C 60.633 0.100 1
1170 566 95 SER CB C 62.04 0.100 1
1171 566 95 SER N N 115.706 0.050 1
1172 567 96 SER H H 7.933 0.003 1
1173 567 96 SER HA H 4.212 0.003 1
1174 567 96 SER HB2 H 3.992 0.003 2
1175 567 96 SER HB3 H 3.992 0.003 2
1176 567 96 SER C C 176.849 0.100 1
1177 567 96 SER CA C 60.868 0.100 1
1178 567 96 SER CB C 61.806 0.100 1
1179 567 96 SER N N 114.335 0.050 1
1180 568 97 HIS H H 7.594 0.003 1
1181 568 97 HIS HA H 4.327 0.003 1
1182 568 97 HIS HB2 H 3.148 0.003 2
1183 568 97 HIS HB3 H 2.852 0.003 2
1184 568 97 HIS HD2 H 7.12 0.003 1
1185 568 97 HIS HE1 H 8.162 0.003 1
1186 568 97 HIS C C 177.652 0.100 1
1187 568 97 HIS CA C 58.992 0.100 1
1188 568 97 HIS CB C 27.234 0.100 1
1189 568 97 HIS CD2 C 118.054 0.100 1
1190 568 97 HIS CE1 C 138.144 0.100 1
1191 568 97 HIS N N 120.659 0.050 1
1192 568 97 HIS ND1 N 174.478 0.050 1
1193 568 97 HIS NE2 N 217.699 0.050 1
1194 569 98 ILE H H 8.64 0.003 1
1195 569 98 ILE HA H 3.562 0.003 1
1196 569 98 ILE HB H 1.876 0.003 1
1197 569 98 ILE HG12 H 2.339 0.003 2
1198 569 98 ILE HG13 H 1.878 0.003 2
1199 569 98 ILE HG2 H 1.048 0.003 1
1200 569 98 ILE HD1 H 1.094 0.003 1
1201 569 98 ILE C C 175.925 0.100 1
1202 569 98 ILE CA C 66.729 0.100 1
1203 569 98 ILE CB C 37.198 0.100 1
1204 569 98 ILE CG1 C 29.93 0.100 1
1205 569 98 ILE CG2 C 17.046 0.100 1
1206 569 98 ILE CD1 C 14.467 0.100 1
1207 569 98 ILE N N 120.858 0.050 1
1208 570 99 LYS H H 8.463 0.003 1
1209 570 99 LYS HA H 4.329 0.003 1
1210 570 99 LYS HB2 H 1.864 0.003 2
1211 570 99 LYS HB3 H 1.864 0.003 2
1212 570 99 LYS HG2 H 1.778 0.003 2
1213 570 99 LYS HG3 H 1.513 0.003 2
1214 570 99 LYS HD2 H 1.663 0.003 2
1215 570 99 LYS HD3 H 1.596 0.003 2
1216 570 99 LYS HE2 H 2.907 0.003 2
1217 570 99 LYS HE3 H 2.907 0.003 2
1218 570 99 LYS C C 178.927 0.100 1
1219 570 99 LYS CA C 59.461 0.100 1
1220 570 99 LYS CB C 32.743 0.100 1
1221 570 99 LYS CG C 25.798 0.100 1
1222 570 99 LYS CD C 29.123 0.100 1
1223 570 99 LYS CE C 41.653 0.100 1
1224 570 99 LYS N N 118.876 0.050 1
1225 571 100 SER H H 7.997 0.003 1
1226 571 100 SER HA H 4.323 0.003 1
1227 571 100 SER HB2 H 4.001 0.003 2
1228 571 100 SER HB3 H 4.001 0.003 2
1229 571 100 SER C C 179.258 0.100 1
1230 571 100 SER CA C 59.93 0.100 1
1231 571 100 SER CB C 62.978 0.100 1
1232 571 100 SER N N 112.612 0.050 1
1233 572 101 VAL H H 8.615 0.003 1
1234 572 101 VAL HA H 3.789 0.003 1
1235 572 101 VAL HB H 0.875 0.003 1
1236 572 101 VAL HG1 H 0.821 0.003 2
1237 572 101 VAL HG2 H 0.381 0.003 2
1238 572 101 VAL C C 176.245 0.100 1
1239 572 101 VAL CA C 63.916 0.100 1
1240 572 101 VAL CB C 31.337 0.100 1
1241 572 101 VAL CG1 C 22.204 0.100 1
1242 572 101 VAL CG2 C 20.328 0.100 1
1243 572 101 VAL N N 120.208 0.050 1
1244 573 102 HIS H H 7.067 0.003 1
1245 573 102 HIS HA H 5.102 0.003 1
1246 573 102 HIS HB2 H 3.456 0.003 2
1247 573 102 HIS HB3 H 3.341 0.003 2
1248 573 102 HIS HD2 H 6.82 0.003 1
1249 573 102 HIS HE1 H 8.092 0.003 1
1250 573 102 HIS C C 177.042 0.100 1
1251 573 102 HIS CA C 53.376 0.100 1
1252 573 102 HIS CB C 28.21 0.100 1
1253 573 102 HIS CD2 C 127.433 0.100 1
1254 573 102 HIS CE1 C 139.390 0.100 1
1255 573 102 HIS N N 113.735 0.050 1
1256 573 102 HIS ND1 N 171.233 0.050 1
1257 573 102 HIS NE2 N 214.171 0.050 1
1258 574 103 SER H H 7.325 0.003 1
1259 574 103 SER HA H 4.421 0.003 1
1260 574 103 SER HB2 H 4.151 0.003 2
1261 574 103 SER HB3 H 4.018 0.003 2
1262 574 103 SER C C 174.525 0.100 1
1263 574 103 SER CA C 58.054 0.100 1
1264 574 103 SER CB C 61.102 0.100 1
1265 574 103 SER N N 112.537 0.050 1
1266 575 104 GLN H H 7.48 0.003 1
1267 575 104 GLN HA H 4.659 0.003 1
1268 575 104 GLN HB2 H 2.046 0.003 2
1269 575 104 GLN HB3 H 1.505 0.003 2
1270 575 104 GLN HG2 H 2.342 0.003 2
1271 575 104 GLN HG3 H 2.318 0.003 2
1272 575 104 GLN HE21 H 7.396 0.003 2
1273 575 104 GLN HE22 H 6.727 0.003 2
1274 575 104 GLN C C 173.993 0.100 1
1275 575 104 GLN CA C 53.376 0.100 1
1276 575 104 GLN CB C 32.743 0.100 1
1277 575 104 GLN CG C 33.447 0.100 1
1278 575 104 GLN N N 117.032 0.050 1
1279 575 104 GLN NE2 N 111.117 0.050 1
1280 576 105 ASP H H 8.173 0.003 1
1281 576 105 ASP HA H 4.992 0.003 1
1282 576 105 ASP HB2 H 2.951 0.003 2
1283 576 105 ASP HB3 H 2.585 0.003 2
1284 576 105 ASP C C 173.387 0.100 1
1285 576 105 ASP CA C 50.094 0.100 1
1286 576 105 ASP CB C 41.301 0.100 1
1287 576 105 ASP N N 118.953 0.050 1
1288 577 106 PRO HA H 4.629 0.003 1
1289 577 106 PRO HB2 H 2.204 0.003 2
1290 577 106 PRO HB3 H 2.204 0.003 2
1291 577 106 PRO HG2 H 2.16 0.003 2
1292 577 106 PRO HG3 H 1.941 0.003 2
1293 577 106 PRO HD2 H 4.074 0.003 2
1294 577 106 PRO HD3 H 3.918 0.003 2
1295 577 106 PRO CA C 63.212 0.100 1
1296 577 106 PRO CB C 31.806 0.100 1
1297 577 106 PRO CG C 26.413 0.100 1
1298 577 106 PRO CD C 49.859 0.100 1
1299 578 107 SER H H 8.387 0.003 1
1300 578 107 SER HA H 4.82 0.003 1
1301 578 107 SER HB2 H 4.065 0.003 2
1302 578 107 SER HB3 H 4.025 0.003 2
1303 578 107 SER C C 176.301 0.100 1
1304 578 107 SER CA C 58.054 0.100 1
1305 578 107 SER CB C 63.447 0.100 1
1306 578 107 SER N N 114.986 0.050 1
1307 579 108 GLY H H 8.554 0.003 1
1308 579 108 GLY HA2 H 4.035 0.003 2
1309 579 108 GLY HA3 H 4.035 0.003 2
1310 579 108 GLY C C 175.262 0.100 1
1311 579 108 GLY CA C 44.935 0.100 1
1312 579 108 GLY N N 111.279 0.050 1
1313 580 109 ASP H H 8.386 0.003 1
1314 580 109 ASP HA H 4.7 0.003 1
1315 580 109 ASP HB2 H 2.844 0.003 2
1316 580 109 ASP HB3 H 2.607 0.003 2
1317 580 109 ASP C C 174.329 0.100 1
1318 580 109 ASP CA C 53.845 0.100 1
1319 580 109 ASP CB C 40.012 0.100 1
1320 580 109 ASP N N 121.402 0.050 1
1321 581 110 SER H H 8.015 0.003 1
1322 581 110 SER HA H 4.421 0.003 1
1323 581 110 SER HB2 H 3.91 0.003 2
1324 581 110 SER HB3 H 3.91 0.003 2
1325 581 110 SER C C 176.108 0.100 1
1326 581 110 SER CA C 58.054 0.100 1
1327 581 110 SER CB C 63.212 0.100 1
1328 581 110 SER N N 115.668 0.050 1
1329 582 111 LYS H H 8.453 0.003 1
1330 582 111 LYS HA H 4.329 0.003 1
1331 582 111 LYS HB2 H 1.895 0.003 2
1332 582 111 LYS HB3 H 1.84 0.003 2
1333 582 111 LYS HG2 H 1.451 0.003 2
1334 582 111 LYS HG3 H 1.424 0.003 2
1335 582 111 LYS HD2 H 1.668 0.003 2
1336 582 111 LYS HD3 H 1.632 0.003 2
1337 582 111 LYS HE2 H 2.949 0.003 2
1338 582 111 LYS HE3 H 2.949 0.003 2
1339 582 111 LYS C C 174.302 0.100 1
1340 582 111 LYS CA C 55.944 0.100 1
1341 582 111 LYS CB C 30.868 0.100 1
1342 582 111 LYS CG C 23.845 0.100 1
1343 582 111 LYS CD C 28.054 0.100 1
1344 582 111 LYS CE C 41.184 0.100 1
1345 582 111 LYS N N 120.544 0.050 1
1346 583 112 LEU H H 8.391 0.003 1
1347 583 112 LEU HA H 4.458 0.003 1
1348 583 112 LEU HB2 H 1.92 0.003 2
1349 583 112 LEU HB3 H 1.764 0.003 2
1350 583 112 LEU HG H 1.764 0.003 1
1351 583 112 LEU HD1 H 0.876 0.003 1
1352 583 112 LEU HD2 H 0.823 0.003 1
1353 583 112 LEU C C 176.924 0.100 1
1354 583 112 LEU CA C 54.303 0.100 1
1355 583 112 LEU CB C 43.06 0.100 1
1356 583 112 LEU CG C 26.413 0.100 1
1357 583 112 LEU CD1 C 25.475 0.100 1
1358 583 112 LEU CD2 C 22.204 0.100 1
1359 583 112 LEU N N 119.514 0.050 1
1360 584 113 TYR H H 7.625 0.003 1
1361 584 113 TYR HA H 5.714 0.003 1
1362 584 113 TYR HB2 H 3.135 0.003 2
1363 584 113 TYR HB3 H 2.97 0.003 2
1364 584 113 TYR HD1 H 6.905 0.003 1
1365 584 113 TYR HD2 H 6.905 0.003 1
1366 584 113 TYR HE1 H 7.12 0.003 1
1367 584 113 TYR HE2 H 7.12 0.003 1
1368 584 113 TYR C C 175.675 0.100 1
1369 584 113 TYR CA C 54.303 0.100 1
1370 584 113 TYR CB C 42.42 0.100 1
1371 584 113 TYR CD1 C 130.246 0.100 1
1372 584 113 TYR CD2 C 130.246 0.100 1
1373 584 113 TYR CE1 C 117.585 0.100 1
1374 584 113 TYR CE2 C 117.585 0.100 1
1375 584 113 TYR N N 115.291 0.050 1
1376 585 114 ARG H H 9.141 0.003 1
1377 585 114 ARG HA H 4.407 0.003 1
1378 585 114 ARG HB2 H 1.65 0.003 2
1379 585 114 ARG HB3 H 1.561 0.003 2
1380 585 114 ARG HG2 H 1.26 0.003 2
1381 585 114 ARG HG3 H 0.945 0.003 2
1382 585 114 ARG HD2 H 2.986 0.003 2
1383 585 114 ARG HD3 H 2.941 0.003 2
1384 585 114 ARG C C 172.342 0.100 1
1385 585 114 ARG CA C 53.376 0.100 1
1386 585 114 ARG CB C 33.916 0.100 1
1387 585 114 ARG CG C 25.944 0.100 1
1388 585 114 ARG CD C 42.591 0.100 1
1389 585 114 ARG N N 120.321 0.050 1
1390 586 115 LEU H H 8.581 0.003 1
1391 586 115 LEU HA H 4.768 0.003 1
1392 586 115 LEU HB2 H 1.938 0.003 2
1393 586 115 LEU HB3 H 1.124 0.003 2
1394 586 115 LEU HG H 1.034 0.003 1
1395 586 115 LEU HD1 H 0.717 0.003 2
1396 586 115 LEU HD2 H -0.049 0.003 2
1397 586 115 LEU C C 173.449 0.100 1
1398 586 115 LEU CA C 52.438 0.100 1
1399 586 115 LEU CB C 41.653 0.100 1
1400 586 115 LEU CG C 25.71 0.100 1
1401 586 115 LEU CD1 C 22.204 0.100 1
1402 586 115 LEU CD2 C 21.5 0.100 1
1403 586 115 LEU N N 129.013 0.050 1
1404 587 116 HIS H H 9.132 0.003 1
1405 587 116 HIS HA H 4.65 0.003 1
1406 587 116 HIS HB2 H 3.159 0.003 2
1407 587 116 HIS HB3 H 2.952 0.003 2
1408 587 116 HIS HD2 H 7.176 0.003 1
1409 587 116 HIS HE1 H 7.893 0.003 1
1410 587 116 HIS C C 175.512 0.100 1
1411 587 116 HIS CA C 55.544 0.100 1
1412 587 116 HIS CB C 29.93 0.100 1
1413 587 116 HIS CD2 C 118.007 0.100 1
1414 587 116 HIS CE1 C 138.299 0.100 1
1415 587 116 HIS N N 127.447 0.050 1
1416 587 116 HIS ND1 N 235.363 0.050 1
1417 587 116 HIS NE2 N 168.675 0.050 1
1418 588 117 PRO HA H 4.441 0.003 1
1419 588 117 PRO HB2 H 2.347 0.003 2
1420 588 117 PRO HB3 H 1.781 0.003 2
1421 588 117 PRO HG2 H 2.114 0.003 2
1422 588 117 PRO HG3 H 1.949 0.003 2
1423 588 117 PRO HD2 H 3.967 0.003 2
1424 588 117 PRO HD3 H 3.849 0.003 2
1425 588 117 PRO CA C 62.509 0.100 1
1426 588 117 PRO CB C 31.688 0.100 1
1427 588 117 PRO CG C 27.351 0.100 1
1428 588 117 PRO CD C 50.328 0.100 1
1429 589 118 CYS H H 9.475 0.003 1
1430 589 118 CYS HA H 4.275 0.003 1
1431 589 118 CYS HB2 H 2.81 0.003 2
1432 589 118 CYS HB3 H 2.692 0.003 2
1433 589 118 CYS C C 174.401 0.100 1
1434 589 118 CYS CA C 58.289 0.100 1
1435 589 118 CYS CB C 26.413 0.100 1
1436 589 118 CYS N N 124.057 0.050 1
1437 590 119 ARG H H 11.220 0.003 1
1438 590 119 ARG HA H 4.689 0.003 1
1439 590 119 ARG HB2 H 1.952 0.003 2
1440 590 119 ARG HB3 H 1.755 0.003 2
1441 590 119 ARG HG2 H 1.755 0.003 2
1442 590 119 ARG HG3 H 1.663 0.003 2
1443 590 119 ARG HD2 H 3.17 0.003 2
1444 590 119 ARG HD3 H 3.17 0.003 2
1445 590 119 ARG C C 175.091 0.100 1
1446 590 119 ARG CA C 55.241 0.100 1
1447 590 119 ARG CB C 30.633 0.100 1
1448 590 119 ARG CG C 26.647 0.100 1
1449 590 119 ARG CD C 42.356 0.100 1
1450 590 119 ARG N N 130.942 0.050 1
1451 591 120 SER H H 9.571 0.003 1
1452 591 120 SER HA H 4.342 0.003 1
1453 591 120 SER HB2 H 4.046 0.003 2
1454 591 120 SER HB3 H 3.854 0.003 2
1455 591 120 SER C C 178.367 0.100 1
1456 591 120 SER CA C 59.695 0.100 1
1457 591 120 SER CB C 61.923 0.100 1
1458 591 120 SER N N 117.243 0.050 1
1459 592 121 LEU H H 7.369 0.003 1
1460 592 121 LEU HA H 4.778 0.003 1
1461 592 121 LEU HB2 H 1.787 0.003 2
1462 592 121 LEU HB3 H 1.591 0.003 2
1463 592 121 LEU HD1 H 1.119 0.003 2
1464 592 121 LEU HD2 H 1.006 0.003 2
1465 592 121 LEU C C 173.260 0.100 1
1466 592 121 LEU CA C 52.846 0.100 1
1467 592 121 LEU CB C 45.404 0.100 1
1468 592 121 LEU CD1 C 23.142 0.100 1
1469 592 121 LEU CD2 C 27.983 0.100 1
1470 592 121 LEU N N 121.308 0.050 1
1471 593 122 GLN H H 8.599 0.003 1
1472 593 122 GLN HA H 4.564 0.003 1
1473 593 122 GLN HB2 H 2.132 0.003 2
1474 593 122 GLN HB3 H 2.015 0.003 2
1475 593 122 GLN HG2 H 2.338 0.003 2
1476 593 122 GLN HG3 H 2.342 0.003 2
1477 593 122 GLN HE21 H 7.612 0.003 2
1478 593 122 GLN HE22 H 6.836 0.003 2
1479 593 122 GLN C C 175.827 0.100 1
1480 593 122 GLN CA C 54.303 0.100 1
1481 593 122 GLN CB C 26.882 0.100 1
1482 593 122 GLN CG C 33.212 0.100 1
1483 593 122 GLN N N 122.109 0.050 1
1484 593 122 GLN NE2 N 112.789 0.050 1
1485 594 123 ILE H H 7.635 0.003 1
1486 594 123 ILE HA H 4.755 0.003 1
1487 594 123 ILE HB H 2.039 0.003 1
1488 594 123 ILE HG12 H 1.433 0.003 2
1489 594 123 ILE HG13 H 0.84 0.003 2
1490 594 123 ILE HG2 H 1.004 0.003 1
1491 594 123 ILE HD1 H 0.998 0.003 1
1492 594 123 ILE C C 175.093 0.100 1
1493 594 123 ILE CA C 58.831 0.100 1
1494 594 123 ILE CB C 42.591 0.100 1
1495 594 123 ILE CG1 C 23.61 0.100 1
1496 594 123 ILE CG2 C 17.983 0.100 1
1497 594 123 ILE CD1 C 13.529 0.100 1
1498 594 123 ILE N N 118.085 0.050 1
1499 595 124 ARG H H 9.075 0.003 1
1500 595 124 ARG HA H 4.038 0.003 1
1501 595 124 ARG HB2 H 1.869 0.003 2
1502 595 124 ARG HB3 H 1.435 0.003 2
1503 595 124 ARG HG2 H 1.57 0.003 2
1504 595 124 ARG HG3 H 1.157 0.003 2
1505 595 124 ARG HD2 H 3.214 0.003 2
1506 595 124 ARG HD3 H 3.085 0.003 2
1507 595 124 ARG HE H 6.697 0.003 1
1508 595 124 ARG C C 175.440 0.100 1
1509 595 124 ARG CA C 56.386 0.100 1
1510 595 124 ARG CB C 30.516 0.100 1
1511 595 124 ARG CG C 25.71 0.100 1
1512 595 124 ARG N N 123.800 0.050 1
1513 595 124 ARG NE N 85.065 0.050 1
1514 596 125 GLN H H 8.495 0.003 1
1515 596 125 GLN HA H 4.42 0.003 1
1516 596 125 GLN HB2 H 1.998 0.003 2
1517 596 125 GLN HB3 H 1.998 0.003 2
1518 596 125 GLN HG2 H 2.436 0.003 2
1519 596 125 GLN HG3 H 2.428 0.003 2
1520 596 125 GLN HE21 H 7.671 0.003 2
1521 596 125 GLN HE22 H 6.909 0.003 2
1522 596 125 GLN C C 174.630 0.100 1
1523 596 125 GLN CA C 52.907 0.100 1
1524 596 125 GLN CB C 30.164 0.100 1
1525 596 125 GLN CG C 32.978 0.100 1
1526 596 125 GLN N N 124.290 0.050 1
1527 596 125 GLN NE2 N 113.273 0.050 1
1528 597 126 TYR H H 7.966 0.003 1
1529 597 126 TYR HA H 4.767 0.003 1
1530 597 126 TYR HB2 H 2.979 0.003 2
1531 597 126 TYR HB3 H 2.414 0.003 2
1532 597 126 TYR HD1 H 7.348 0.003 1
1533 597 126 TYR HD2 H 7.348 0.003 1
1534 597 126 TYR HE1 H 6.975 0.003 1
1535 597 126 TYR HE2 H 6.975 0.003 1
1536 597 126 TYR C C 175.453 0.100 1
1537 597 126 TYR CA C 57.467 0.100 1
1538 597 126 TYR CB C 38.839 0.100 1
1539 597 126 TYR CD1 C 132.823 0.100 1
1540 597 126 TYR CD2 C 132.823 0.100 1
1541 597 126 TYR CE1 C 117.605 0.100 1
1542 597 126 TYR CE2 C 117.605 0.100 1
1543 597 126 TYR N N 121.829 0.050 1
1544 598 127 ALA H H 9.54 0.003 1
1545 598 127 ALA HA H 4.191 0.003 1
1546 598 127 ALA HB H 1.549 0.003 1
1547 598 127 ALA C C 177.425 0.100 1
1548 598 127 ALA CA C 54.04 0.100 1
1549 598 127 ALA CB C 17.749 0.100 1
1550 598 127 ALA N N 129.272 0.050 1
1551 599 128 TYR H H 8.496 0.003 1
1552 599 128 TYR HA H 4.56 0.003 1
1553 599 128 TYR HB2 H 3.224 0.003 2
1554 599 128 TYR HB3 H 3.015 0.003 2
1555 599 128 TYR HD1 H 7.136 0.003 1
1556 599 128 TYR HD2 H 7.136 0.003 1
1557 599 128 TYR HE1 H 6.494 0.003 1
1558 599 128 TYR HE2 H 6.494 0.003 1
1559 599 128 TYR C C 173.276 0.100 1
1560 599 128 TYR CA C 58.172 0.100 1
1561 599 128 TYR CB C 36.432 0.100 1
1562 599 128 TYR CD1 C 132.782 0.100 1
1563 599 128 TYR CD2 C 132.782 0.100 1
1564 599 128 TYR CE1 C 117.262 0.100 1
1565 599 128 TYR CE2 C 117.262 0.100 1
1566 599 128 TYR N N 115.845 0.050 1
1567 600 129 LEU H H 7.299 0.003 1
1568 600 129 LEU HA H 4.26 0.003 1
1569 600 129 LEU HB2 H 1.736 0.003 2
1570 600 129 LEU HB3 H 1.384 0.003 2
1571 600 129 LEU HG H 1.093 0.003 1
1572 600 129 LEU HD1 H 0.856 0.003 1
1573 600 129 LEU HD2 H 0.728 0.003 1
1574 600 129 LEU C C 176.164 0.100 1
1575 600 129 LEU CA C 54.303 0.100 1
1576 600 129 LEU CB C 41.419 0.100 1
1577 600 129 LEU CG C 25.71 0.100 1
1578 600 129 LEU CD1 C 25.475 0.100 1
1579 600 129 LEU CD2 C 22.204 0.100 1
1580 600 129 LEU N N 120.764 0.050 1
1581 601 130 SER H H 7.896 0.003 1
1582 601 130 SER HA H 4.418 0.003 1
1583 601 130 SER HB2 H 3.94 0.003 2
1584 601 130 SER HB3 H 3.901 0.003 2
1585 601 130 SER C C 177.754 0.100 1
1586 601 130 SER CA C 58.054 0.100 1
1587 601 130 SER CB C 63.212 0.100 1
1588 601 130 SER N N 114.419 0.050 1
1589 602 131 ASP H H 8.257 0.003 1
1590 602 131 ASP HA H 4.651 0.003 1
1591 602 131 ASP HB2 H 2.762 0.003 2
1592 602 131 ASP HB3 H 2.699 0.003 2
1593 602 131 ASP C C 174.087 0.100 1
1594 602 131 ASP CA C 53.845 0.100 1
1595 602 131 ASP CB C 40.481 0.100 1
1596 602 131 ASP N N 122.293 0.050 1
1597 603 132 ARG H H 8.234 0.003 1
1598 603 132 ARG HA H 4.454 0.003 1
1599 603 132 ARG HB2 H 1.968 0.003 2
1600 603 132 ARG HB3 H 1.797 0.003 2
1601 603 132 ARG HG2 H 1.69 0.003 2
1602 603 132 ARG HG3 H 1.669 0.003 2
1603 603 132 ARG HD2 H 3.22 0.003 2
1604 603 132 ARG HD3 H 3.22 0.003 2
1605 603 132 ARG C C 176.111 0.100 1
1606 603 132 ARG CA C 55.241 0.100 1
1607 603 132 ARG CB C 30.164 0.100 1
1608 603 132 ARG CG C 26.179 0.100 1
1609 603 132 ARG CD C 42.825 0.100 1
1610 603 132 ARG N N 121.398 0.050 1
1611 604 133 SER H H 8.047 0.003 1
1612 604 133 SER HA H 4.268 0.003 1
1613 604 133 SER HB2 H 3.89 0.003 2
1614 604 133 SER HB3 H 3.89 0.003 2
1615 604 133 SER C C 175.545 0.100 1
1616 604 133 SER CA C 59.461 0.100 1
1617 604 133 SER CB C 64.15 0.100 1
1618 604 133 SER N N 122.800 0.050 1
stop_
save_