data_27747
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Assignment of the ARC4 domain of human Tankyrase
;
_BMRB_accession_number 27747
_BMRB_flat_file_name bmr27747.str
_Entry_type original
_Submission_date 2019-01-07
_Accession_date 2019-01-07
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details Assignment
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Pfuhl Mark . .
2 Guettler Sebastian . .
3 Zaleska Mariola . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 186
"15N chemical shifts" 174
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2019-04-12 original BMRB .
stop_
_Original_release_date 2019-01-07
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Assignment of the ARC4 domain of human Tankyrase
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 30847846
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Zaleska Mariola . .
2 Pollock Katie . .
3 Collins Ian . .
4 Guettler Sebastian . .
5 Pfuhl Mark . .
stop_
_Journal_abbreviation 'Biomol. NMR Assign.'
_Journal_name_full 'Biomolecular NMR assignments'
_Journal_volume 13
_Journal_issue 1
_Journal_ISSN 1874-270X
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 255
_Page_last 260
_Year 2019
_Details .
loop_
_Keyword
'ADP ribosylation'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'ARC4 domain of human Tankyrase'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'ARC4 domain of human Tankyrase' $ARC4
stop_
_System_molecular_weight 17830
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_ARC4
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common ARC4
_Molecular_mass 17830
_Mol_thiol_state 'all free'
loop_
_Biological_function
'ADP ribosylation'
'protein-protein interaction'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 165
_Mol_residue_sequence
;
GAMGNSEADRQLLEAAKAGD
VETVKKLCTVQSVNCRDIEG
RQSTPLHFAAGYNRVSVVEY
LLQHGADVHAKDKGGLVPLH
NACSYGHYEVAELLVKHGAV
VNVADLWKFTPLHEAAAKGK
YEICKLLLQHGADPTKKNRD
GNTPLDLVKDGDTDIQDLLR
GDAAL
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 485 GLY 2 486 ALA 3 487 MET 4 488 GLY 5 489 ASN
6 490 SER 7 491 GLU 8 492 ALA 9 493 ASP 10 494 ARG
11 495 GLN 12 496 LEU 13 497 LEU 14 498 GLU 15 499 ALA
16 500 ALA 17 501 LYS 18 502 ALA 19 503 GLY 20 504 ASP
21 505 VAL 22 506 GLU 23 507 THR 24 508 VAL 25 509 LYS
26 510 LYS 27 511 LEU 28 512 CYS 29 513 THR 30 514 VAL
31 515 GLN 32 516 SER 33 517 VAL 34 518 ASN 35 519 CYS
36 520 ARG 37 521 ASP 38 522 ILE 39 523 GLU 40 524 GLY
41 525 ARG 42 526 GLN 43 527 SER 44 528 THR 45 529 PRO
46 530 LEU 47 531 HIS 48 532 PHE 49 533 ALA 50 534 ALA
51 535 GLY 52 536 TYR 53 537 ASN 54 538 ARG 55 539 VAL
56 540 SER 57 541 VAL 58 542 VAL 59 543 GLU 60 544 TYR
61 545 LEU 62 546 LEU 63 547 GLN 64 548 HIS 65 549 GLY
66 550 ALA 67 551 ASP 68 552 VAL 69 553 HIS 70 554 ALA
71 555 LYS 72 556 ASP 73 557 LYS 74 558 GLY 75 559 GLY
76 560 LEU 77 561 VAL 78 562 PRO 79 563 LEU 80 564 HIS
81 565 ASN 82 566 ALA 83 567 CYS 84 568 SER 85 569 TYR
86 570 GLY 87 571 HIS 88 572 TYR 89 573 GLU 90 574 VAL
91 575 ALA 92 576 GLU 93 577 LEU 94 578 LEU 95 579 VAL
96 580 LYS 97 581 HIS 98 582 GLY 99 583 ALA 100 584 VAL
101 585 VAL 102 586 ASN 103 587 VAL 104 588 ALA 105 589 ASP
106 590 LEU 107 591 TRP 108 592 LYS 109 593 PHE 110 594 THR
111 595 PRO 112 596 LEU 113 597 HIS 114 598 GLU 115 599 ALA
116 600 ALA 117 601 ALA 118 602 LYS 119 603 GLY 120 604 LYS
121 605 TYR 122 606 GLU 123 607 ILE 124 608 CYS 125 609 LYS
126 610 LEU 127 611 LEU 128 612 LEU 129 613 GLN 130 614 HIS
131 615 GLY 132 616 ALA 133 617 ASP 134 618 PRO 135 619 THR
136 620 LYS 137 621 LYS 138 622 ASN 139 623 ARG 140 624 ASP
141 625 GLY 142 626 ASN 143 627 THR 144 628 PRO 145 629 LEU
146 630 ASP 147 631 LEU 148 632 VAL 149 633 LYS 150 634 ASP
151 635 GLY 152 636 ASP 153 637 THR 154 638 ASP 155 639 ILE
156 640 GLN 157 641 ASP 158 642 LEU 159 643 LEU 160 644 ARG
161 645 GLY 162 646 ASP 163 647 ALA 164 648 ALA 165 649 LEU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$ARC4 Human 9606 Eukaryota Metazoa Homo sapiens TNKS2
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
$ARC4 'recombinant technology' . Escherichia coli BL21 pETM30
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
$ARC4 1 mM '[U-98% 15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ARC4 1 mM '[U-95% 13C; U-95% 15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 3.5
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_CCPnmr
_Saveframe_category software
_Name CCPnmr
_Version 2.4
loop_
_Vendor
_Address
_Electronic_address
CCPN . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
'peak picking'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Avance700
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 700
_Details .
save_
save_Avance800
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_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_2
save_
save_3D_HNCACB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_2
save_
save_3D_HNCO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_2
save_
save_3D_HN(CA)CO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_Sample_label $sample_2
save_
save_3D_(H)C(CCO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D (H)C(CCO)NH'
_Sample_label $sample_2
save_
save_3D_1H-15N_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.05 . M
pH 7.0 . pH
pressure 1 . atm
temperature 293 . 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_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCACB'
'3D HNCO'
'3D (H)C(CCO)NH'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'ARC4 domain of human Tankyrase'
_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
1 487 3 MET H H 8.483 0.007 1
2 487 3 MET N N 120.917 0.107 1
3 488 4 GLY H H 8.312 0.005 1
4 488 4 GLY N N 109.700 0.018 1
5 489 5 ASN H H 8.650 0.003 1
6 489 5 ASN HD21 H 7.770 0.000 1
7 489 5 ASN N N 119.857 0.014 1
8 489 5 ASN ND2 N 112.103 0.000 1
9 490 6 SER H H 8.857 0.003 1
10 490 6 SER N N 118.229 0.008 1
11 491 7 GLU H H 8.664 0.002 1
12 491 7 GLU N N 123.664 0.011 1
13 492 8 ALA H H 8.167 0.002 1
14 492 8 ALA N N 122.430 0.012 1
15 493 9 ASP H H 7.783 0.002 1
16 493 9 ASP N N 120.801 0.013 1
17 494 10 ARG H H 8.038 0.002 1
18 494 10 ARG HE H 7.510 0.002 1
19 494 10 ARG N N 119.719 0.009 1
20 494 10 ARG NE N 84.070 0.574 1
21 495 11 GLN H H 8.199 0.002 1
22 495 11 GLN HE21 H 6.622 0.000 1
23 495 11 GLN HE22 H 7.405 0.000 1
24 495 11 GLN N N 117.872 0.016 1
25 495 11 GLN NE2 N 111.218 0.000 1
26 496 12 LEU H H 8.184 0.012 1
27 496 12 LEU N N 124.398 0.026 1
28 497 13 LEU H H 8.331 0.006 1
29 497 13 LEU N N 121.237 0.015 1
30 498 14 GLU H H 8.035 0.001 1
31 498 14 GLU N N 116.513 0.014 1
32 499 15 ALA H H 8.231 0.002 1
33 499 15 ALA N N 123.726 0.012 1
34 500 16 ALA H H 8.448 0.002 1
35 500 16 ALA N N 122.144 0.014 1
36 501 17 LYS H H 7.334 0.001 1
37 501 17 LYS N N 115.400 0.013 1
38 502 18 ALA H H 7.760 0.002 1
39 502 18 ALA N N 118.146 0.014 1
40 503 19 GLY H H 7.657 0.002 1
41 503 19 GLY N N 106.581 0.019 1
42 504 20 ASP H H 8.135 0.002 1
43 504 20 ASP N N 120.570 0.009 1
44 505 21 VAL H H 7.756 0.002 1
45 505 21 VAL N N 126.354 0.013 1
46 506 22 GLU H H 8.360 0.002 1
47 506 22 GLU N N 120.481 0.015 1
48 507 23 THR H H 7.300 0.002 1
49 507 23 THR N N 118.827 0.015 1
50 508 24 VAL H H 7.618 0.002 1
51 508 24 VAL N N 122.169 0.013 1
52 509 25 LYS H H 8.064 0.002 1
53 509 25 LYS N N 117.338 0.021 1
54 510 26 LYS H H 7.139 0.001 1
55 510 26 LYS N N 117.649 0.013 1
56 511 27 LEU H H 7.454 0.001 1
57 511 27 LEU N N 115.654 0.010 1
58 512 28 CYS H H 8.166 0.001 1
59 512 28 CYS N N 121.769 0.034 1
60 513 29 THR H H 8.371 0.005 1
61 513 29 THR N N 123.265 0.274 1
62 514 30 VAL H H 8.720 0.001 1
63 514 30 VAL N N 119.290 0.003 1
64 515 31 GLN H H 7.815 0.002 1
65 515 31 GLN HE21 H 6.878 0.000 1
66 515 31 GLN HE22 H 7.580 0.000 1
67 515 31 GLN N N 116.787 0.018 1
68 515 31 GLN NE2 N 112.929 0.000 1
69 516 32 SER H H 8.117 0.002 1
70 516 32 SER N N 116.930 0.019 1
71 517 33 VAL H H 8.113 0.012 1
72 517 33 VAL N N 122.799 0.022 1
73 518 34 ASN H H 7.635 0.002 1
74 518 34 ASN HD21 H 7.744 0.000 1
75 518 34 ASN HD22 H 6.503 0.000 1
76 518 34 ASN N N 116.328 0.013 1
77 518 34 ASN ND2 N 114.664 0.000 1
78 519 35 CYS H H 7.499 0.002 1
79 519 35 CYS N N 118.411 0.012 1
80 520 36 ARG H H 7.846 0.002 1
81 520 36 ARG N N 113.265 0.011 1
82 521 37 ASP H H 8.679 0.006 1
83 521 37 ASP N N 120.289 0.025 1
84 522 38 ILE H H 8.216 0.002 1
85 522 38 ILE N N 126.776 0.013 1
86 523 39 GLU H H 8.064 0.002 1
87 523 39 GLU N N 119.792 0.012 1
88 524 40 GLY H H 7.591 0.002 1
89 524 40 GLY N N 109.186 0.010 1
90 526 42 GLN H H 8.357 0.002 1
91 526 42 GLN HE21 H 6.696 0.000 1
92 526 42 GLN HE22 H 7.376 0.000 1
93 526 42 GLN N N 113.122 0.012 1
94 526 42 GLN NE2 N 111.782 0.000 1
95 527 43 SER H H 7.429 0.002 1
96 527 43 SER N N 112.667 0.018 1
97 528 44 THR H H 8.213 0.004 1
98 528 44 THR N N 115.105 0.020 1
99 530 46 LEU H H 8.897 0.003 1
100 530 46 LEU N N 117.299 0.013 1
101 531 47 HIS H H 7.899 0.002 1
102 531 47 HIS HE2 H 12.055 0.004 1
103 531 47 HIS N N 118.030 0.014 1
104 531 47 HIS NE2 N 169.16 0.566 1
105 532 48 PHE H H 7.532 0.001 1
106 532 48 PHE N N 118.002 0.013 1
107 533 49 ALA H H 8.969 0.003 1
108 533 49 ALA N N 121.668 0.005 1
109 534 50 ALA H H 8.399 0.001 1
110 534 50 ALA N N 117.604 0.011 1
111 535 51 GLY H H 8.226 0.003 1
112 535 51 GLY N N 103.475 0.022 1
113 536 52 TYR H H 7.823 0.002 1
114 536 52 TYR N N 115.946 0.015 1
115 537 53 ASN H H 7.349 0.001 1
116 537 53 ASN HD21 H 6.563 0.000 1
117 537 53 ASN HD22 H 7.119 0.000 1
118 537 53 ASN N N 117.346 0.016 1
119 537 53 ASN ND2 N 107.053 0.000 1
120 538 54 ARG H H 8.774 0.003 1
121 538 54 ARG HE H 6.654 0.002 1
122 538 54 ARG N N 117.567 0.014 1
123 538 54 ARG NE N 86.051 0.565 1
124 539 55 VAL H H 7.490 0.001 1
125 539 55 VAL N N 123.554 0.013 1
126 540 56 SER H H 8.548 0.002 1
127 540 56 SER N N 114.085 0.018 1
128 541 57 VAL H H 7.148 0.002 1
129 541 57 VAL N N 122.664 0.018 1
130 542 58 VAL H H 8.557 0.002 1
131 542 58 VAL N N 121.668 0.010 1
132 543 59 GLU H H 8.359 0.011 1
133 543 59 GLU N N 117.310 0.027 1
134 544 60 TYR H H 7.554 0.002 1
135 544 60 TYR N N 118.748 0.008 1
136 545 61 LEU H H 9.063 0.003 1
137 545 61 LEU N N 119.766 0.028 1
138 546 62 LEU H H 8.334 0.002 1
139 546 62 LEU N N 119.352 0.020 1
140 547 63 GLN H H 7.499 0.001 1
141 547 63 GLN HE21 H 6.759 0.000 1
142 547 63 GLN HE22 H 7.423 0.000 1
143 547 63 GLN N N 117.219 0.013 1
144 547 63 GLN NE2 N 111.957 0.000 1
145 548 64 HIS H H 7.406 0.002 1
146 548 64 HIS N N 117.161 0.006 1
147 549 65 GLY H H 7.388 0.002 1
148 549 65 GLY N N 103.949 0.025 1
149 550 66 ALA H H 7.964 0.002 1
150 550 66 ALA N N 123.527 0.010 1
151 551 67 ASP H H 9.018 0.004 1
152 551 67 ASP N N 121.670 0.011 1
153 552 68 VAL H H 8.449 0.003 1
154 552 68 VAL N N 125.093 0.025 1
155 553 69 HIS H H 7.970 0.001 1
156 553 69 HIS N N 118.047 0.008 1
157 554 70 ALA H H 6.748 0.001 1
158 554 70 ALA N N 124.326 0.014 1
159 555 71 LYS H H 8.554 0.003 1
160 555 71 LYS N N 120.394 0.008 1
161 556 72 ASP H H 8.656 0.002 1
162 556 72 ASP N N 125.316 0.016 1
163 557 73 LYS H H 8.400 0.003 1
164 557 73 LYS N N 117.406 0.047 1
165 558 74 GLY H H 8.247 0.002 1
166 558 74 GLY N N 106.725 0.014 1
167 559 75 GLY H H 8.339 0.002 1
168 559 75 GLY N N 110.108 0.022 1
169 560 76 LEU H H 8.354 0.003 1
170 560 76 LEU N N 121.278 0.010 1
171 561 77 VAL H H 10.283 0.003 1
172 561 77 VAL N N 122.420 0.015 1
173 563 79 LEU H H 8.587 0.002 1
174 563 79 LEU N N 114.696 0.016 1
175 564 80 HIS H H 8.119 0.001 1
176 564 80 HIS N N 118.983 0.026 1
177 565 81 ASN H H 7.129 0.001 1
178 565 81 ASN HD21 H 6.825 0.000 1
179 565 81 ASN HD22 H 7.140 0.000 1
180 565 81 ASN N N 116.035 0.015 1
181 565 81 ASN ND2 N 106.615 0.000 1
182 566 82 ALA H H 7.811 0.002 1
183 566 82 ALA N N 118.608 0.014 1
184 567 83 CYS H H 7.646 0.002 1
185 567 83 CYS N N 113.906 0.008 1
186 568 84 SER H H 8.397 0.002 1
187 568 84 SER N N 113.421 0.019 1
188 569 85 TYR H H 6.940 0.001 1
189 569 85 TYR N N 112.815 0.016 1
190 570 86 GLY H H 7.245 0.002 1
191 570 86 GLY N N 107.331 0.017 1
192 571 87 HIS H H 8.271 0.004 1
193 571 87 HIS N N 122.664 0.010 1
194 572 88 TYR H H 8.633 0.002 1
195 572 88 TYR N N 128.424 0.012 1
196 573 89 GLU H H 9.096 0.002 1
197 573 89 GLU N N 118.706 0.014 1
198 574 90 VAL H H 7.841 0.003 1
199 574 90 VAL N N 117.579 0.018 1
200 575 91 ALA H H 8.115 0.008 1
201 575 91 ALA N N 122.789 0.050 1
202 576 92 GLU H H 8.484 0.002 1
203 576 92 GLU N N 117.152 0.013 1
204 577 93 LEU H H 7.633 0.002 1
205 577 93 LEU N N 120.666 0.016 1
206 578 94 LEU H H 8.141 0.002 1
207 578 94 LEU N N 117.883 0.016 1
208 579 95 VAL H H 8.100 0.002 1
209 579 95 VAL N N 119.071 0.017 1
210 580 96 LYS H H 8.341 0.002 1
211 580 96 LYS N N 123.064 0.009 1
212 581 97 HIS H H 7.514 0.001 1
213 581 97 HIS N N 117.386 0.026 1
214 582 98 GLY H H 7.424 0.001 1
215 582 98 GLY N N 104.745 0.018 1
216 583 99 ALA H H 8.067 0.001 1
217 583 99 ALA N N 122.507 0.010 1
218 585 101 VAL H H 8.228 0.004 1
219 585 101 VAL N N 120.732 0.110 1
220 586 102 ASN H H 7.609 0.002 1
221 586 102 ASN HD21 H 6.846 0.000 1
222 586 102 ASN HD22 H 7.807 0.000 1
223 586 102 ASN N N 118.404 0.012 1
224 586 102 ASN ND2 N 115.887 0.000 1
225 587 103 VAL H H 6.751 0.001 1
226 587 103 VAL N N 120.114 0.012 1
227 588 104 ALA H H 8.227 0.002 1
228 588 104 ALA N N 125.957 0.013 1
229 589 105 ASP H H 8.210 0.003 1
230 589 105 ASP N N 122.650 0.013 1
231 590 106 LEU H H 7.596 0.002 1
232 590 106 LEU N N 117.481 0.017 1
233 591 107 TRP H H 8.396 0.002 1
234 591 107 TRP HE1 H 9.959 0.003 1
235 591 107 TRP N N 122.089 0.014 1
236 591 107 TRP NE1 N 128.837 0.008 1
237 592 108 LYS H H 8.451 0.002 1
238 592 108 LYS N N 114.549 0.015 1
239 593 109 PHE H H 9.705 0.004 1
240 593 109 PHE N N 121.000 0.014 1
241 594 110 THR H H 9.684 0.005 1
242 594 110 THR N N 122.454 0.012 1
243 596 112 LEU H H 8.595 0.002 1
244 596 112 LEU N N 117.372 0.014 1
245 597 113 HIS H H 7.980 0.002 1
246 597 113 HIS HE2 H 11.606 0.005 1
247 597 113 HIS N N 117.744 0.008 1
248 597 113 HIS NE2 N 168.31 0.529 1
249 598 114 GLU H H 7.468 0.002 1
250 598 114 GLU N N 116.406 0.010 1
251 599 115 ALA H H 8.457 0.002 1
252 599 115 ALA N N 120.442 0.014 1
253 600 116 ALA H H 8.193 0.012 1
254 600 116 ALA N N 120.818 0.079 1
255 601 117 ALA H H 8.085 0.003 1
256 601 117 ALA N N 120.742 0.024 1
257 602 118 LYS H H 7.690 0.002 1
258 602 118 LYS N N 114.078 0.013 1
259 603 119 GLY H H 7.721 0.002 1
260 603 119 GLY N N 109.683 0.015 1
261 604 120 LYS H H 8.299 0.003 1
262 604 120 LYS N N 119.187 0.012 1
263 605 121 TYR H H 8.502 0.002 1
264 605 121 TYR N N 129.165 0.015 1
265 606 122 GLU H H 9.350 0.002 1
266 606 122 GLU N N 117.911 0.010 1
267 607 123 ILE H H 7.470 0.002 1
268 607 123 ILE N N 117.949 0.014 1
269 608 124 CYS H H 7.970 0.002 1
270 608 124 CYS N N 118.435 0.017 1
271 609 125 LYS H H 7.925 0.002 1
272 609 125 LYS N N 119.131 0.014 1
273 610 126 LEU H H 7.721 0.002 1
274 610 126 LEU N N 121.842 0.016 1
275 611 127 LEU H H 8.384 0.004 1
276 611 127 LEU N N 117.272 0.016 1
277 612 128 LEU H H 8.404 0.006 1
278 612 128 LEU N N 117.105 0.034 1
279 613 129 GLN H H 8.387 0.002 1
280 613 129 GLN HE21 H 7.339 0.000 1
281 613 129 GLN HE22 H 6.765 0.000 1
282 613 129 GLN N N 121.417 0.018 1
283 613 129 GLN NE2 N 111.716 0.000 1
284 614 130 HIS H H 7.382 0.002 1
285 614 130 HIS N N 116.740 0.008 1
286 615 131 GLY H H 7.580 0.001 1
287 615 131 GLY N N 105.638 0.019 1
288 616 132 ALA H H 8.355 0.002 1
289 616 132 ALA N N 124.860 0.020 1
290 617 133 ASP H H 8.702 0.003 1
291 617 133 ASP N N 122.100 0.012 1
292 619 135 THR H H 8.646 0.002 1
293 619 135 THR N N 111.360 0.016 1
294 620 136 LYS H H 6.476 0.001 1
295 620 136 LYS N N 122.113 0.012 1
296 621 137 LYS H H 8.519 0.001 1
297 621 137 LYS N N 121.989 0.025 1
298 622 138 ASN H H 8.159 0.002 1
299 622 138 ASN HD21 H 8.330 0.000 1
300 622 138 ASN HD22 H 3.594 0.000 1
301 622 138 ASN N N 121.467 0.008 1
302 622 138 ASN ND2 N 112.736 0.000 1
303 623 139 ARG H H 7.965 0.001 1
304 623 139 ARG N N 117.662 0.010 1
305 624 140 ASP H H 7.122 0.001 1
306 624 140 ASP N N 117.354 0.006 1
307 625 141 GLY H H 8.028 0.002 1
308 625 141 GLY N N 106.835 0.016 1
309 626 142 ASN H H 7.427 0.002 1
310 626 142 ASN HD21 H 7.062 0.000 1
311 626 142 ASN HD22 H 8.221 0.000 1
312 626 142 ASN N N 116.452 0.014 1
313 626 142 ASN ND2 N 115.514 0.000 1
314 627 143 THR H H 10.263 0.003 1
315 627 143 THR N N 121.538 0.018 1
316 629 145 LEU H H 7.629 0.002 1
317 629 145 LEU N N 115.098 0.016 1
318 630 146 ASP H H 7.295 0.002 1
319 630 146 ASP N N 117.825 0.013 1
320 631 147 LEU H H 7.323 0.002 1
321 631 147 LEU N N 115.931 0.013 1
322 632 148 VAL H H 7.088 0.002 1
323 632 148 VAL N N 120.023 0.015 1
324 633 149 LYS H H 8.971 0.003 1
325 633 149 LYS N N 130.592 0.016 1
326 634 150 ASP H H 8.536 0.005 1
327 634 150 ASP N N 122.172 0.005 1
328 635 151 GLY H H 8.427 0.002 1
329 635 151 GLY N N 109.400 0.018 1
330 636 152 ASP H H 7.717 0.002 1
331 636 152 ASP N N 124.404 0.014 1
332 637 153 THR H H 8.017 0.002 1
333 637 153 THR N N 116.771 0.012 1
334 638 154 ASP H H 8.497 0.002 1
335 638 154 ASP N N 121.673 0.009 1
336 639 155 ILE H H 7.930 0.002 1
337 639 155 ILE N N 121.608 0.016 1
338 640 156 GLN H H 7.884 0.002 1
339 640 156 GLN HE21 H 6.815 0.000 1
340 640 156 GLN HE22 H 6.957 0.000 1
341 640 156 GLN N N 119.703 0.008 1
342 640 156 GLN NE2 N 111.620 0.000 1
343 641 157 ASP H H 8.388 0.001 1
344 641 157 ASP N N 117.812 0.008 1
345 642 158 LEU H H 7.606 0.002 1
346 642 158 LEU N N 121.293 0.017 1
347 643 159 LEU H H 7.903 0.002 1
348 643 159 LEU N N 116.592 0.012 1
349 644 160 ARG H H 8.014 0.002 1
350 644 160 ARG N N 119.313 0.010 1
351 645 161 GLY H H 7.676 0.002 1
352 645 161 GLY N N 107.459 0.013 1
353 646 162 ASP H H 8.107 0.002 1
354 646 162 ASP N N 121.106 0.008 1
355 647 163 ALA H H 8.032 0.002 1
356 647 163 ALA N N 124.634 0.013 1
357 648 164 ALA H H 8.292 0.027 1
358 648 164 ALA N N 125.612 0.012 1
359 649 165 LEU H H 7.872 0.002 1
360 649 165 LEU N N 128.840 0.010 1
stop_
save_