data_25716
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
PltL-holo
;
_BMRB_accession_number 25716
_BMRB_flat_file_name bmr25716.str
_Entry_type original
_Submission_date 2015-07-17
_Accession_date 2015-07-17
_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 Jaremko Matt J. .
2 Lee D. John .
3 Burkart Michael D. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 567
"13C chemical shifts" 402
"15N chemical shifts" 92
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2016-08-09 update BMRB 'update entry citation'
2015-09-16 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
25717 .
stop_
_Original_release_date 2015-09-14
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structure and Substrate Sequestration in the Pyoluteorin Type II Peptidyl Carrier Protein PltL
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 26340431
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Jaremko Matt J. .
2 Lee D. John .
3 Beld Joris J. .
4 Opella Stanley J. .
5 Burkart Michael D. .
stop_
_Journal_abbreviation 'J. Am. Chem. Soc.'
_Journal_volume 137
_Journal_issue 36
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 11546
_Page_last 11549
_Year 2015
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'pyoluteorin type II pep-tidyl carrier protein PltL, holo form'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
4'-PHOSPHOPANTETHEINE $entity_PNS
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_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass 10653.210
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 90
_Mol_residue_sequence
;
MDGEEVKEKIRRYIMEDLIG
PSAKEDELDDQTPLLEWGIL
NSMNIVKLMVYIRDEMGVSI
PSTHITGKYFKDLNAISRTV
EQLKAESALE
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 MET 2 2 ASP 3 3 GLY 4 4 GLU 5 5 GLU
6 6 VAL 7 7 LYS 8 8 GLU 9 9 LYS 10 10 ILE
11 11 ARG 12 12 ARG 13 13 TYR 14 14 ILE 15 15 MET
16 16 GLU 17 17 ASP 18 18 LEU 19 19 ILE 20 20 GLY
21 21 PRO 22 22 SER 23 23 ALA 24 24 LYS 25 25 GLU
26 26 ASP 27 27 GLU 28 28 LEU 29 29 ASP 30 30 ASP
31 31 GLN 32 32 THR 33 33 PRO 34 34 LEU 35 35 LEU
36 36 GLU 37 37 TRP 38 38 GLY 39 39 ILE 40 40 LEU
41 41 ASN 42 42 SER 43 43 MET 44 44 ASN 45 45 ILE
46 46 VAL 47 47 LYS 48 48 LEU 49 49 MET 50 50 VAL
51 51 TYR 52 52 ILE 53 53 ARG 54 54 ASP 55 55 GLU
56 56 MET 57 57 GLY 58 58 VAL 59 59 SER 60 60 ILE
61 61 PRO 62 62 SER 63 63 THR 64 64 HIS 65 65 ILE
66 66 THR 67 67 GLY 68 68 LYS 69 69 TYR 70 70 PHE
71 71 LYS 72 72 ASP 73 73 LEU 74 74 ASN 75 75 ALA
76 76 ILE 77 77 SER 78 78 ARG 79 79 THR 80 80 VAL
81 81 GLU 82 82 GLN 83 83 LEU 84 84 LYS 85 85 ALA
86 86 GLU 87 87 SER 88 88 ALA 89 89 LEU 90 90 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
#############
# Ligands #
#############
save_PNS
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 4'-PHOSPHOPANTETHEINE
_BMRB_code PNS
_PDB_code PNS
_Molecular_mass 358.348
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
O23 O23 O . 0 . ?
P24 P24 P . 0 . ?
O25 O25 O . 0 . ?
O26 O26 O . 0 . ?
O27 O27 O . 0 . ?
C28 C28 C . 0 . ?
C29 C29 C . 0 . ?
C30 C30 C . 0 . ?
C31 C31 C . 0 . ?
C32 C32 C . 0 . ?
O33 O33 O . 0 . ?
C34 C34 C . 0 . ?
O35 O35 O . 0 . ?
N36 N36 N . 0 . ?
C37 C37 C . 0 . ?
C38 C38 C . 0 . ?
C39 C39 C . 0 . ?
O40 O40 O . 0 . ?
N41 N41 N . 0 . ?
C42 C42 C . 0 . ?
C43 C43 C . 0 . ?
S44 S44 S . 0 . ?
HOP1 HOP1 H . 0 . ?
HOP2 HOP2 H . 0 . ?
H282 H282 H . 0 . ?
H281 H281 H . 0 . ?
H303 H303 H . 0 . ?
H302 H302 H . 0 . ?
H301 H301 H . 0 . ?
H313 H313 H . 0 . ?
H312 H312 H . 0 . ?
H311 H311 H . 0 . ?
H32 H32 H . 0 . ?
H33 H33 H . 0 . ?
H36 H36 H . 0 . ?
H372 H372 H . 0 . ?
H371 H371 H . 0 . ?
H382 H382 H . 0 . ?
H381 H381 H . 0 . ?
H41 H41 H . 0 . ?
H422 H422 H . 0 . ?
H421 H421 H . 0 . ?
H431 H431 H . 0 . ?
H432 H432 H . 0 . ?
H44 H44 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING O23 P24 ? ?
SING O23 HOP1 ? ?
SING P24 O25 ? ?
DOUB P24 O26 ? ?
SING P24 O27 ? ?
SING O25 HOP2 ? ?
SING O27 C28 ? ?
SING C28 C29 ? ?
SING C28 H282 ? ?
SING C28 H281 ? ?
SING C29 C30 ? ?
SING C29 C31 ? ?
SING C29 C32 ? ?
SING C30 H303 ? ?
SING C30 H302 ? ?
SING C30 H301 ? ?
SING C31 H313 ? ?
SING C31 H312 ? ?
SING C31 H311 ? ?
SING C32 O33 ? ?
SING C32 C34 ? ?
SING C32 H32 ? ?
SING O33 H33 ? ?
DOUB C34 O35 ? ?
SING C34 N36 ? ?
SING N36 C37 ? ?
SING N36 H36 ? ?
SING C37 C38 ? ?
SING C37 H372 ? ?
SING C37 H371 ? ?
SING C38 C39 ? ?
SING C38 H382 ? ?
SING C38 H381 ? ?
DOUB C39 O40 ? ?
SING C39 N41 ? ?
SING N41 C42 ? ?
SING N41 H41 ? ?
SING C42 C43 ? ?
SING C42 H422 ? ?
SING C42 H421 ? ?
SING C43 S44 ? ?
SING C43 H431 ? ?
SING C43 H432 ? ?
SING S44 H44 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 g-proteobacteria 220664 Bacteria . . .
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
$entity_1 'recombinant technology' . Escherichia coli . pet22b
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 50 mM 'natural abundance'
TCEP 5 mM 'natural abundance'
'sodium azide' 0.1 % 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model 'VS 500'
_Field_strength 500
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'Avance 600'
_Field_strength 600
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model 'VS 800'
_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_1
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aromatic_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_1
save_
save_3D_HCCH-COSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.4 . pH
pressure 1 . atm
temperature 298.15 . 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 H 1 'methyl carbons' ppm 0 internal indirect . . . 1
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_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D CBCA(CO)NH'
'3D HNCO'
'3D HNCACB'
'3D HCCH-TOCSY'
'3D 1H-13C NOESY aliphatic'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name entity_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 2 2 ASP HA H 4.704 0.004 .
2 2 2 ASP HB2 H 2.771 0.006 .
3 2 2 ASP HB3 H 2.771 0.006 .
4 2 2 ASP C C 173.822 0.000 .
5 2 2 ASP CA C 54.130 0.004 .
6 2 2 ASP CB C 41.601 0.029 .
7 3 3 GLY H H 8.712 0.005 .
8 3 3 GLY HA2 H 3.986 0.004 .
9 3 3 GLY HA3 H 3.797 0.006 .
10 3 3 GLY C C 172.786 0.000 .
11 3 3 GLY CA C 46.704 0.027 .
12 3 3 GLY N N 109.376 0.012 .
13 4 4 GLU H H 8.280 0.005 .
14 4 4 GLU HA H 4.207 0.003 .
15 4 4 GLU HB2 H 2.113 0.002 .
16 4 4 GLU HB3 H 2.061 0.003 .
17 4 4 GLU HG2 H 2.331 0.001 .
18 4 4 GLU HG3 H 2.255 0.002 .
19 4 4 GLU C C 175.198 0.000 .
20 4 4 GLU CA C 58.159 0.086 .
21 4 4 GLU CB C 29.793 0.026 .
22 4 4 GLU CG C 36.493 0.037 .
23 4 4 GLU N N 120.623 0.023 .
24 5 5 GLU H H 8.254 0.002 .
25 5 5 GLU HA H 4.173 0.004 .
26 5 5 GLU HB2 H 2.111 0.000 .
27 5 5 GLU HB3 H 2.111 0.000 .
28 5 5 GLU HG2 H 2.389 0.005 .
29 5 5 GLU HG3 H 2.389 0.005 .
30 5 5 GLU C C 175.720 0.000 .
31 5 5 GLU CA C 58.648 0.018 .
32 5 5 GLU CB C 29.819 0.000 .
33 5 5 GLU CG C 36.423 0.000 .
34 5 5 GLU N N 121.684 0.001 .
35 6 6 VAL H H 8.137 0.007 .
36 6 6 VAL HA H 3.594 0.008 .
37 6 6 VAL HB H 2.219 0.003 .
38 6 6 VAL HG1 H 1.055 0.005 .
39 6 6 VAL HG2 H 0.953 0.006 .
40 6 6 VAL C C 174.638 0.000 .
41 6 6 VAL CA C 66.621 0.030 .
42 6 6 VAL CB C 32.041 0.060 .
43 6 6 VAL CG1 C 22.769 0.098 .
44 6 6 VAL CG2 C 21.624 0.042 .
45 6 6 VAL N N 120.195 0.015 .
46 7 7 LYS H H 8.099 0.006 .
47 7 7 LYS HA H 3.776 0.007 .
48 7 7 LYS HB2 H 1.930 0.006 .
49 7 7 LYS HB3 H 1.861 0.004 .
50 7 7 LYS HG2 H 1.403 0.003 .
51 7 7 LYS HG3 H 1.403 0.003 .
52 7 7 LYS HD2 H 1.739 0.007 .
53 7 7 LYS HD3 H 1.667 0.002 .
54 7 7 LYS HE2 H 2.917 0.002 .
55 7 7 LYS HE3 H 2.882 0.002 .
56 7 7 LYS C C 175.192 0.000 .
57 7 7 LYS CA C 60.903 0.032 .
58 7 7 LYS CB C 32.251 0.041 .
59 7 7 LYS CG C 25.097 0.053 .
60 7 7 LYS CD C 29.388 0.081 .
61 7 7 LYS CE C 41.608 0.050 .
62 7 7 LYS N N 118.688 0.005 .
63 8 8 GLU H H 7.875 0.006 .
64 8 8 GLU HA H 4.188 0.008 .
65 8 8 GLU HB2 H 2.131 0.003 .
66 8 8 GLU HB3 H 2.067 0.001 .
67 8 8 GLU HG2 H 2.392 0.003 .
68 8 8 GLU HG3 H 2.369 0.003 .
69 8 8 GLU C C 176.405 0.000 .
70 8 8 GLU CA C 58.635 0.067 .
71 8 8 GLU CB C 29.149 0.007 .
72 8 8 GLU CG C 35.489 0.028 .
73 8 8 GLU N N 117.138 0.004 .
74 9 9 LYS H H 8.102 0.007 .
75 9 9 LYS HA H 4.072 0.003 .
76 9 9 LYS HB2 H 2.145 0.008 .
77 9 9 LYS HB3 H 1.981 0.005 .
78 9 9 LYS HG2 H 1.762 0.006 .
79 9 9 LYS HG3 H 1.522 0.004 .
80 9 9 LYS HD2 H 1.685 0.007 .
81 9 9 LYS HD3 H 1.685 0.007 .
82 9 9 LYS HE2 H 2.978 0.010 .
83 9 9 LYS HE3 H 2.978 0.010 .
84 9 9 LYS C C 177.376 0.000 .
85 9 9 LYS CA C 59.994 0.028 .
86 9 9 LYS CB C 32.471 0.022 .
87 9 9 LYS CG C 26.331 0.039 .
88 9 9 LYS CD C 29.718 0.025 .
89 9 9 LYS CE C 42.011 0.014 .
90 9 9 LYS N N 119.639 0.003 .
91 10 10 ILE H H 8.210 0.010 .
92 10 10 ILE HA H 3.713 0.011 .
93 10 10 ILE HB H 1.922 0.003 .
94 10 10 ILE HG12 H 1.988 0.005 .
95 10 10 ILE HG13 H 1.040 0.004 .
96 10 10 ILE HG2 H 0.924 0.006 .
97 10 10 ILE HD1 H 0.796 0.005 .
98 10 10 ILE C C 174.153 0.000 .
99 10 10 ILE CA C 65.549 0.058 .
100 10 10 ILE CB C 37.522 0.019 .
101 10 10 ILE CG1 C 29.741 0.031 .
102 10 10 ILE CG2 C 18.182 0.028 .
103 10 10 ILE CD1 C 13.832 0.041 .
104 10 10 ILE N N 119.456 0.009 .
105 11 11 ARG H H 8.851 0.007 .
106 11 11 ARG HA H 3.608 0.004 .
107 11 11 ARG HB2 H 2.013 0.003 .
108 11 11 ARG HB3 H 1.947 0.004 .
109 11 11 ARG HG2 H 1.516 0.004 .
110 11 11 ARG HG3 H 1.450 0.003 .
111 11 11 ARG HD2 H 3.292 0.003 .
112 11 11 ARG HD3 H 3.183 0.003 .
113 11 11 ARG HE H 7.059 0.006 .
114 11 11 ARG HH11 H 7.629 0.000 .
115 11 11 ARG HH12 H 7.744 0.000 .
116 11 11 ARG C C 174.925 0.000 .
117 11 11 ARG CA C 60.617 0.061 .
118 11 11 ARG CB C 30.480 0.055 .
119 11 11 ARG CG C 27.611 0.026 .
120 11 11 ARG CD C 42.913 0.029 .
121 11 11 ARG N N 121.172 0.007 .
122 12 12 ARG H H 8.126 0.004 .
123 12 12 ARG HA H 3.935 0.004 .
124 12 12 ARG HB2 H 1.960 0.000 .
125 12 12 ARG HB3 H 1.898 0.002 .
126 12 12 ARG HG2 H 1.780 0.001 .
127 12 12 ARG HG3 H 1.641 0.004 .
128 12 12 ARG HD2 H 3.216 0.002 .
129 12 12 ARG HD3 H 3.216 0.002 .
130 12 12 ARG HH11 H 7.502 0.000 .
131 12 12 ARG HH12 H 7.608 0.000 .
132 12 12 ARG C C 174.817 0.000 .
133 12 12 ARG CA C 59.162 0.045 .
134 12 12 ARG CB C 29.476 0.025 .
135 12 12 ARG CG C 26.958 0.070 .
136 12 12 ARG CD C 43.073 0.050 .
137 12 12 ARG N N 116.578 0.022 .
138 13 13 TYR H H 7.758 0.011 .
139 13 13 TYR HA H 4.047 0.004 .
140 13 13 TYR HB2 H 2.513 0.003 .
141 13 13 TYR HB3 H 2.472 0.004 .
142 13 13 TYR HD1 H 6.410 0.006 .
143 13 13 TYR HD2 H 6.410 0.006 .
144 13 13 TYR HE1 H 6.374 0.007 .
145 13 13 TYR HE2 H 6.374 0.007 .
146 13 13 TYR C C 175.273 0.000 .
147 13 13 TYR CA C 61.856 0.032 .
148 13 13 TYR CB C 38.459 0.068 .
149 13 13 TYR CD1 C 132.475 0.079 .
150 13 13 TYR CE1 C 118.154 0.083 .
151 13 13 TYR N N 119.994 0.025 .
152 14 14 ILE H H 8.464 0.010 .
153 14 14 ILE HA H 3.239 0.012 .
154 14 14 ILE HB H 1.874 0.005 .
155 14 14 ILE HG12 H 2.181 0.004 .
156 14 14 ILE HG13 H 0.888 0.003 .
157 14 14 ILE HG2 H 0.768 0.000 .
158 14 14 ILE HD1 H 0.796 0.002 .
159 14 14 ILE C C 175.425 0.000 .
160 14 14 ILE CA C 65.826 0.024 .
161 14 14 ILE CB C 37.782 0.011 .
162 14 14 ILE CG1 C 29.434 0.051 .
163 14 14 ILE CG2 C 17.367 0.054 .
164 14 14 ILE CD1 C 14.420 0.058 .
165 14 14 ILE N N 117.754 0.007 .
166 15 15 MET H H 8.265 0.010 .
167 15 15 MET HA H 3.939 0.002 .
168 15 15 MET HB2 H 2.102 0.004 .
169 15 15 MET HB3 H 2.102 0.004 .
170 15 15 MET HG2 H 2.720 0.006 .
171 15 15 MET HG3 H 2.434 0.003 .
172 15 15 MET HE H 2.023 0.007 .
173 15 15 MET C C 174.676 0.000 .
174 15 15 MET CA C 59.276 0.062 .
175 15 15 MET CB C 32.885 0.056 .
176 15 15 MET CG C 32.263 0.014 .
177 15 15 MET CE C 16.371 0.010 .
178 15 15 MET N N 116.173 0.004 .
179 16 16 GLU H H 8.619 0.005 .
180 16 16 GLU HA H 3.980 0.004 .
181 16 16 GLU HB2 H 1.981 0.009 .
182 16 16 GLU HB3 H 1.850 0.004 .
183 16 16 GLU HG2 H 2.421 0.002 .
184 16 16 GLU HG3 H 2.180 0.006 .
185 16 16 GLU C C 175.158 0.000 .
186 16 16 GLU CA C 58.767 0.028 .
187 16 16 GLU CB C 30.078 0.045 .
188 16 16 GLU CG C 36.708 0.020 .
189 16 16 GLU N N 116.398 0.006 .
190 17 17 ASP H H 8.119 0.010 .
191 17 17 ASP HA H 4.591 0.003 .
192 17 17 ASP HB2 H 1.783 0.002 .
193 17 17 ASP HB3 H 1.783 0.002 .
194 17 17 ASP C C 174.240 0.000 .
195 17 17 ASP CA C 55.438 0.032 .
196 17 17 ASP CB C 42.657 0.015 .
197 17 17 ASP N N 116.973 0.010 .
198 18 18 LEU H H 7.162 0.008 .
199 18 18 LEU HA H 4.488 0.002 .
200 18 18 LEU HB2 H 2.089 0.004 .
201 18 18 LEU HB3 H 1.399 0.003 .
202 18 18 LEU HG H 1.404 0.001 .
203 18 18 LEU HD1 H 0.859 0.002 .
204 18 18 LEU HD2 H 0.808 0.003 .
205 18 18 LEU C C 175.062 0.000 .
206 18 18 LEU CA C 56.075 0.022 .
207 18 18 LEU CB C 41.096 0.039 .
208 18 18 LEU CG C 26.531 0.029 .
209 18 18 LEU CD1 C 26.257 0.021 .
210 18 18 LEU CD2 C 23.177 0.021 .
211 18 18 LEU N N 115.667 0.008 .
212 19 19 ILE H H 8.017 0.008 .
213 19 19 ILE HA H 3.979 0.008 .
214 19 19 ILE HB H 2.072 0.002 .
215 19 19 ILE HG12 H 1.548 0.002 .
216 19 19 ILE HG13 H 1.024 0.002 .
217 19 19 ILE HG2 H 0.908 0.013 .
218 19 19 ILE HD1 H 0.850 0.001 .
219 19 19 ILE C C 174.557 0.000 .
220 19 19 ILE CA C 63.809 0.020 .
221 19 19 ILE CB C 38.044 0.009 .
222 19 19 ILE CG1 C 27.705 0.034 .
223 19 19 ILE CG2 C 17.538 0.006 .
224 19 19 ILE CD1 C 13.868 0.016 .
225 19 19 ILE N N 120.763 0.017 .
226 20 20 GLY H H 8.126 0.006 .
227 20 20 GLY HA2 H 4.372 0.002 .
228 20 20 GLY HA3 H 3.823 0.003 .
229 20 20 GLY CA C 44.560 0.020 .
230 20 20 GLY N N 108.619 0.001 .
231 21 21 PRO HA H 4.385 0.004 .
232 21 21 PRO HB2 H 1.975 0.012 .
233 21 21 PRO HB3 H 2.324 0.003 .
234 21 21 PRO HG2 H 2.018 0.005 .
235 21 21 PRO HG3 H 2.018 0.005 .
236 21 21 PRO HD2 H 3.700 0.004 .
237 21 21 PRO HD3 H 3.659 0.002 .
238 21 21 PRO C C 174.855 0.000 .
239 21 21 PRO CA C 64.406 0.047 .
240 21 21 PRO CB C 32.027 0.060 .
241 21 21 PRO CG C 27.166 0.044 .
242 21 21 PRO CD C 50.022 0.022 .
243 22 22 SER H H 8.279 0.006 .
244 22 22 SER HA H 4.394 0.002 .
245 22 22 SER HB2 H 3.927 0.001 .
246 22 22 SER HB3 H 3.837 0.002 .
247 22 22 SER C C 171.708 0.000 .
248 22 22 SER CA C 58.871 0.035 .
249 22 22 SER CB C 63.473 0.027 .
250 22 22 SER N N 114.165 0.005 .
251 23 23 ALA H H 8.040 0.011 .
252 23 23 ALA HA H 4.250 0.006 .
253 23 23 ALA HB H 1.410 0.003 .
254 23 23 ALA C C 174.903 0.000 .
255 23 23 ALA CA C 52.851 0.018 .
256 23 23 ALA CB C 19.376 0.006 .
257 23 23 ALA N N 125.151 0.017 .
258 24 24 LYS H H 8.306 0.005 .
259 24 24 LYS HA H 4.346 0.002 .
260 24 24 LYS HB2 H 1.867 0.003 .
261 24 24 LYS HB3 H 1.706 0.008 .
262 24 24 LYS HG2 H 1.477 0.001 .
263 24 24 LYS HG3 H 1.422 0.003 .
264 24 24 LYS HD2 H 1.651 0.001 .
265 24 24 LYS HD3 H 1.651 0.001 .
266 24 24 LYS HE2 H 2.962 0.002 .
267 24 24 LYS HE3 H 2.962 0.002 .
268 24 24 LYS C C 174.522 0.000 .
269 24 24 LYS CA C 55.938 0.035 .
270 24 24 LYS CB C 33.187 0.011 .
271 24 24 LYS CG C 24.687 0.032 .
272 24 24 LYS CD C 28.885 0.035 .
273 24 24 LYS CE C 42.032 0.019 .
274 24 24 LYS N N 120.823 0.014 .
275 25 25 GLU H H 8.569 0.005 .
276 25 25 GLU HA H 4.114 0.002 .
277 25 25 GLU HB2 H 2.074 0.004 .
278 25 25 GLU HB3 H 1.953 0.004 .
279 25 25 GLU HG2 H 2.274 0.002 .
280 25 25 GLU HG3 H 2.274 0.002 .
281 25 25 GLU C C 173.808 0.000 .
282 25 25 GLU CA C 58.023 0.044 .
283 25 25 GLU CB C 29.769 0.025 .
284 25 25 GLU CG C 36.061 0.034 .
285 25 25 GLU N N 121.186 0.008 .
286 26 26 ASP H H 8.139 0.008 .
287 26 26 ASP HA H 4.569 0.004 .
288 26 26 ASP HB2 H 2.664 0.001 .
289 26 26 ASP HB3 H 2.664 0.001 .
290 26 26 ASP C C 173.265 0.000 .
291 26 26 ASP CA C 54.061 0.003 .
292 26 26 ASP CB C 40.742 0.031 .
293 26 26 ASP N N 117.111 0.013 .
294 27 27 GLU H H 7.859 0.005 .
295 27 27 GLU HA H 4.239 0.002 .
296 27 27 GLU HB2 H 2.072 0.001 .
297 27 27 GLU HB3 H 2.019 0.005 .
298 27 27 GLU HG2 H 2.261 0.014 .
299 27 27 GLU HG3 H 2.261 0.014 .
300 27 27 GLU C C 172.838 0.000 .
301 27 27 GLU CA C 56.645 0.019 .
302 27 27 GLU CB C 30.703 0.036 .
303 27 27 GLU CG C 36.140 0.000 .
304 27 27 GLU N N 118.932 0.004 .
305 28 28 LEU H H 7.671 0.007 .
306 28 28 LEU HA H 4.570 0.003 .
307 28 28 LEU HB2 H 1.674 0.005 .
308 28 28 LEU HB3 H 1.463 0.005 .
309 28 28 LEU HG H 1.570 0.001 .
310 28 28 LEU HD1 H 0.918 0.000 .
311 28 28 LEU HD2 H 0.884 0.002 .
312 28 28 LEU C C 172.438 0.000 .
313 28 28 LEU CA C 54.503 0.058 .
314 28 28 LEU CB C 43.342 0.034 .
315 28 28 LEU CG C 27.351 0.041 .
316 28 28 LEU CD1 C 24.961 0.005 .
317 28 28 LEU CD2 C 26.082 0.031 .
318 28 28 LEU N N 121.726 0.011 .
319 29 29 ASP H H 8.950 0.006 .
320 29 29 ASP HA H 4.822 0.005 .
321 29 29 ASP HB2 H 2.946 0.002 .
322 29 29 ASP HB3 H 2.698 0.002 .
323 29 29 ASP C C 173.732 0.000 .
324 29 29 ASP CA C 52.855 0.000 .
325 29 29 ASP CB C 43.124 0.016 .
326 29 29 ASP N N 126.685 0.009 .
327 30 30 ASP H H 8.500 0.006 .
328 30 30 ASP HA H 4.247 0.005 .
329 30 30 ASP HB2 H 2.722 0.003 .
330 30 30 ASP HB3 H 2.607 0.003 .
331 30 30 ASP C C 172.143 0.000 .
332 30 30 ASP CA C 57.352 0.036 .
333 30 30 ASP CB C 40.160 0.021 .
334 30 30 ASP N N 120.317 0.008 .
335 31 31 GLN H H 8.234 0.007 .
336 31 31 GLN HA H 4.590 0.004 .
337 31 31 GLN HB2 H 2.182 0.006 .
338 31 31 GLN HB3 H 1.920 0.005 .
339 31 31 GLN HG2 H 2.243 0.003 .
340 31 31 GLN HG3 H 2.243 0.003 .
341 31 31 GLN HE21 H 6.780 0.000 .
342 31 31 GLN HE22 H 7.689 0.009 .
343 31 31 GLN C C 174.343 0.000 .
344 31 31 GLN CA C 54.437 0.026 .
345 31 31 GLN CB C 30.038 0.036 .
346 31 31 GLN CG C 34.639 0.010 .
347 31 31 GLN N N 111.109 0.013 .
348 31 31 GLN NE2 N 112.594 0.001 .
349 32 32 THR H H 7.663 0.006 .
350 32 32 THR HA H 3.856 0.003 .
351 32 32 THR HB H 3.856 0.002 .
352 32 32 THR HG2 H 0.793 0.002 .
353 32 32 THR CA C 62.805 0.064 .
354 32 32 THR CB C 69.907 0.043 .
355 32 32 THR CG2 C 21.389 0.027 .
356 32 32 THR N N 123.333 0.006 .
357 33 33 PRO HA H 4.823 0.008 .
358 33 33 PRO HB2 H 1.900 0.001 .
359 33 33 PRO HB3 H 1.981 0.002 .
360 33 33 PRO HG2 H 1.569 0.006 .
361 33 33 PRO HG3 H 1.345 0.006 .
362 33 33 PRO HD2 H 3.527 0.004 .
363 33 33 PRO HD3 H 2.006 0.006 .
364 33 33 PRO C C 172.190 0.000 .
365 33 33 PRO CA C 61.670 0.000 .
366 33 33 PRO CB C 29.880 0.020 .
367 33 33 PRO CG C 26.960 0.033 .
368 33 33 PRO CD C 50.873 0.056 .
369 34 34 LEU H H 7.988 0.008 .
370 34 34 LEU HA H 3.820 0.006 .
371 34 34 LEU HB2 H 1.889 0.006 .
372 34 34 LEU HB3 H 1.239 0.005 .
373 34 34 LEU HG H 1.923 0.002 .
374 34 34 LEU HD1 H 0.743 0.003 .
375 34 34 LEU HD2 H 0.803 0.001 .
376 34 34 LEU C C 176.590 0.000 .
377 34 34 LEU CA C 57.808 0.062 .
378 34 34 LEU CB C 42.569 0.044 .
379 34 34 LEU CG C 27.046 0.024 .
380 34 34 LEU CD1 C 26.288 0.017 .
381 34 34 LEU CD2 C 23.223 0.042 .
382 34 34 LEU N N 126.562 0.004 .
383 35 35 LEU H H 8.184 0.010 .
384 35 35 LEU HA H 4.539 0.008 .
385 35 35 LEU HB2 H 1.904 0.002 .
386 35 35 LEU HB3 H 1.543 0.002 .
387 35 35 LEU HG H 1.722 0.005 .
388 35 35 LEU HD1 H 0.814 0.005 .
389 35 35 LEU HD2 H 0.721 0.001 .
390 35 35 LEU C C 178.411 0.000 .
391 35 35 LEU CA C 56.531 0.018 .
392 35 35 LEU CB C 41.338 0.039 .
393 35 35 LEU CG C 26.784 0.039 .
394 35 35 LEU CD1 C 26.110 0.025 .
395 35 35 LEU CD2 C 23.308 0.025 .
396 35 35 LEU N N 117.687 0.007 .
397 36 36 GLU H H 7.857 0.007 .
398 36 36 GLU HA H 4.118 0.004 .
399 36 36 GLU HB2 H 2.188 0.001 .
400 36 36 GLU HB3 H 2.063 0.001 .
401 36 36 GLU HG2 H 2.402 0.003 .
402 36 36 GLU HG3 H 2.372 0.004 .
403 36 36 GLU C C 175.984 0.000 .
404 36 36 GLU CA C 59.264 0.042 .
405 36 36 GLU CB C 29.608 0.044 .
406 36 36 GLU CG C 36.330 0.062 .
407 36 36 GLU N N 121.488 0.036 .
408 37 37 TRP H H 8.180 0.006 .
409 37 37 TRP HA H 4.950 0.003 .
410 37 37 TRP HB2 H 3.555 0.004 .
411 37 37 TRP HB3 H 3.126 0.004 .
412 37 37 TRP HD1 H 6.977 0.009 .
413 37 37 TRP HE1 H 10.213 0.007 .
414 37 37 TRP HE3 H 7.477 0.006 .
415 37 37 TRP HZ2 H 7.494 0.005 .
416 37 37 TRP HZ3 H 7.195 0.007 .
417 37 37 TRP HH2 H 7.273 0.013 .
418 37 37 TRP C C 174.270 0.000 .
419 37 37 TRP CA C 56.075 0.046 .
420 37 37 TRP CB C 29.050 0.049 .
421 37 37 TRP CD1 C 123.649 0.053 .
422 37 37 TRP CE3 C 120.732 0.054 .
423 37 37 TRP CZ2 C 114.435 0.062 .
424 37 37 TRP CZ3 C 122.306 0.074 .
425 37 37 TRP CH2 C 124.896 0.094 .
426 37 37 TRP N N 115.319 0.008 .
427 37 37 TRP NE1 N 127.793 0.000 .
428 38 38 GLY H H 7.704 0.005 .
429 38 38 GLY HA2 H 4.122 0.001 .
430 38 38 GLY HA3 H 3.919 0.004 .
431 38 38 GLY C C 171.784 0.000 .
432 38 38 GLY CA C 46.275 0.014 .
433 38 38 GLY N N 106.793 0.003 .
434 39 39 ILE H H 7.697 0.004 .
435 39 39 ILE HA H 3.753 0.004 .
436 39 39 ILE HB H 1.861 0.006 .
437 39 39 ILE HG12 H 1.658 0.002 .
438 39 39 ILE HG13 H 1.224 0.004 .
439 39 39 ILE HG2 H 0.822 0.005 .
440 39 39 ILE HD1 H 1.017 0.002 .
441 39 39 ILE C C 174.148 0.000 .
442 39 39 ILE CA C 63.934 0.026 .
443 39 39 ILE CB C 38.673 0.026 .
444 39 39 ILE CG1 C 29.127 0.022 .
445 39 39 ILE CG2 C 17.569 0.012 .
446 39 39 ILE CD1 C 14.131 0.007 .
447 39 39 ILE N N 120.597 0.003 .
448 40 40 LEU H H 7.307 0.004 .
449 40 40 LEU HA H 4.934 0.008 .
450 40 40 LEU HB2 H 1.398 0.003 .
451 40 40 LEU HB3 H 1.225 0.004 .
452 40 40 LEU HG H 1.497 0.000 .
453 40 40 LEU HD1 H 0.949 0.004 .
454 40 40 LEU HD2 H 0.795 0.003 .
455 40 40 LEU C C 172.286 0.000 .
456 40 40 LEU CA C 52.249 0.096 .
457 40 40 LEU CB C 43.454 0.034 .
458 40 40 LEU CG C 27.345 0.015 .
459 40 40 LEU CD1 C 26.676 0.020 .
460 40 40 LEU CD2 C 23.548 0.059 .
461 40 40 LEU N N 115.102 0.031 .
462 41 41 ASN H H 8.466 0.012 .
463 41 41 ASN HA H 4.589 0.003 .
464 41 41 ASN HB2 H 3.141 0.004 .
465 41 41 ASN HB3 H 2.856 0.004 .
466 41 41 ASN HD21 H 6.795 0.005 .
467 41 41 ASN HD22 H 7.503 0.003 .
468 41 41 ASN C C 171.807 0.000 .
469 41 41 ASN CA C 52.017 0.068 .
470 41 41 ASN CB C 39.872 0.054 .
471 41 41 ASN N N 117.306 0.020 .
472 41 41 ASN ND2 N 114.966 0.017 .
473 42 42 SER H H 9.138 0.003 .
474 42 42 SER HA H 4.116 0.005 .
475 42 42 SER HB2 H 4.133 0.005 .
476 42 42 SER HB3 H 4.185 0.007 .
477 42 42 SER C C 171.631 0.000 .
478 42 42 SER CA C 60.951 0.034 .
479 42 42 SER CB C 65.868 0.072 .
480 42 42 SER N N 113.236 0.023 .
481 43 43 MET H H 8.292 0.009 .
482 43 43 MET HA H 4.467 0.006 .
483 43 43 MET HB2 H 2.156 0.001 .
484 43 43 MET HB3 H 2.084 0.002 .
485 43 43 MET HG2 H 2.619 0.002 .
486 43 43 MET HG3 H 2.544 0.002 .
487 43 43 MET HE H 2.091 0.001 .
488 43 43 MET CA C 57.429 0.068 .
489 43 43 MET CB C 32.494 0.030 .
490 43 43 MET CG C 32.325 0.033 .
491 43 43 MET CE C 17.009 0.028 .
492 43 43 MET N N 118.797 0.018 .
493 44 44 ASN H H 8.299 0.011 .
494 44 44 ASN HA H 4.686 0.004 .
495 44 44 ASN HB2 H 3.112 0.004 .
496 44 44 ASN HB3 H 2.830 0.005 .
497 44 44 ASN HD21 H 7.236 0.004 .
498 44 44 ASN HD22 H 7.649 0.012 .
499 44 44 ASN C C 175.889 0.000 .
500 44 44 ASN CA C 53.826 0.040 .
501 44 44 ASN CB C 38.484 0.030 .
502 44 44 ASN N N 117.701 0.034 .
503 44 44 ASN ND2 N 107.933 0.007 .
504 45 45 ILE H H 8.417 0.007 .
505 45 45 ILE HA H 3.783 0.006 .
506 45 45 ILE HB H 1.773 0.002 .
507 45 45 ILE HG12 H 1.386 0.006 .
508 45 45 ILE HG13 H 0.731 0.003 .
509 45 45 ILE HG2 H 0.636 0.006 .
510 45 45 ILE HD1 H 0.269 0.007 .
511 45 45 ILE C C 174.370 0.000 .
512 45 45 ILE CA C 64.892 0.026 .
513 45 45 ILE CB C 37.778 0.021 .
514 45 45 ILE CG1 C 30.691 0.019 .
515 45 45 ILE CG2 C 17.663 0.030 .
516 45 45 ILE CD1 C 13.564 0.019 .
517 45 45 ILE N N 122.124 0.000 .
518 46 46 VAL H H 7.394 0.012 .
519 46 46 VAL HA H 3.714 0.004 .
520 46 46 VAL HB H 2.152 0.008 .
521 46 46 VAL HG1 H 1.033 0.006 .
522 46 46 VAL HG2 H 0.949 0.003 .
523 46 46 VAL C C 175.129 0.000 .
524 46 46 VAL CA C 66.227 0.041 .
525 46 46 VAL CB C 31.294 0.045 .
526 46 46 VAL CG1 C 22.582 0.030 .
527 46 46 VAL CG2 C 21.223 0.081 .
528 46 46 VAL N N 120.176 0.000 .
529 47 47 LYS H H 7.221 0.005 .
530 47 47 LYS HA H 4.005 0.006 .
531 47 47 LYS HB2 H 2.258 0.004 .
532 47 47 LYS HB3 H 2.051 0.004 .
533 47 47 LYS HG2 H 1.697 0.002 .
534 47 47 LYS HG3 H 1.532 0.005 .
535 47 47 LYS HD2 H 1.744 0.002 .
536 47 47 LYS HD3 H 1.693 0.003 .
537 47 47 LYS HE2 H 3.003 0.004 .
538 47 47 LYS HE3 H 3.003 0.004 .
539 47 47 LYS CA C 60.033 0.030 .
540 47 47 LYS CB C 32.093 0.040 .
541 47 47 LYS CG C 25.974 0.017 .
542 47 47 LYS CD C 29.704 0.028 .
543 47 47 LYS CE C 41.979 0.028 .
544 47 47 LYS N N 118.640 0.037 .
545 48 48 LEU H H 7.812 0.011 .
546 48 48 LEU HA H 4.261 0.004 .
547 48 48 LEU HB2 H 2.241 0.004 .
548 48 48 LEU HB3 H 1.550 0.004 .
549 48 48 LEU HG H 1.757 0.004 .
550 48 48 LEU HD1 H 1.085 0.002 .
551 48 48 LEU HD2 H 1.119 0.006 .
552 48 48 LEU C C 175.105 0.000 .
553 48 48 LEU CA C 57.717 0.016 .
554 48 48 LEU CB C 41.683 0.042 .
555 48 48 LEU CG C 27.322 0.027 .
556 48 48 LEU CD1 C 27.538 0.054 .
557 48 48 LEU CD2 C 24.114 0.017 .
558 48 48 LEU N N 119.812 0.000 .
559 49 49 MET H H 8.583 0.005 .
560 49 49 MET HA H 3.919 0.007 .
561 49 49 MET HB2 H 2.166 0.009 .
562 49 49 MET HB3 H 2.166 0.009 .
563 49 49 MET HG2 H 2.826 0.005 .
564 49 49 MET HG3 H 2.325 0.006 .
565 49 49 MET HE H 1.929 0.001 .
566 49 49 MET C C 176.673 0.000 .
567 49 49 MET CA C 60.304 0.034 .
568 49 49 MET CB C 33.071 0.045 .
569 49 49 MET CG C 32.508 0.104 .
570 49 49 MET CE C 16.855 0.006 .
571 49 49 MET N N 118.031 0.004 .
572 50 50 VAL H H 8.246 0.017 .
573 50 50 VAL HA H 3.497 0.005 .
574 50 50 VAL HB H 2.164 0.006 .
575 50 50 VAL HG1 H 1.049 0.003 .
576 50 50 VAL HG2 H 0.945 0.003 .
577 50 50 VAL C C 173.639 0.000 .
578 50 50 VAL CA C 67.182 0.031 .
579 50 50 VAL CB C 31.551 0.004 .
580 50 50 VAL CG1 C 23.241 0.039 .
581 50 50 VAL CG2 C 21.285 0.027 .
582 50 50 VAL N N 122.370 0.091 .
583 51 51 TYR H H 7.774 0.011 .
584 51 51 TYR HA H 4.110 0.008 .
585 51 51 TYR HB2 H 2.582 0.003 .
586 51 51 TYR HB3 H 2.508 0.002 .
587 51 51 TYR HD1 H 6.566 0.002 .
588 51 51 TYR HD2 H 6.566 0.002 .
589 51 51 TYR HE1 H 6.466 0.009 .
590 51 51 TYR HE2 H 6.466 0.009 .
591 51 51 TYR C C 174.688 0.000 .
592 51 51 TYR CA C 61.795 0.089 .
593 51 51 TYR CB C 38.036 0.056 .
594 51 51 TYR CD1 C 132.757 0.061 .
595 51 51 TYR CE1 C 117.557 0.011 .
596 51 51 TYR N N 121.444 0.038 .
597 52 52 ILE H H 8.388 0.004 .
598 52 52 ILE HA H 3.283 0.006 .
599 52 52 ILE HB H 1.820 0.007 .
600 52 52 ILE HG12 H 2.021 0.006 .
601 52 52 ILE HG13 H 0.958 0.003 .
602 52 52 ILE HG2 H 0.964 0.002 .
603 52 52 ILE HD1 H 0.757 0.002 .
604 52 52 ILE C C 175.421 0.000 .
605 52 52 ILE CA C 65.477 0.025 .
606 52 52 ILE CB C 38.703 0.053 .
607 52 52 ILE CG1 C 29.951 0.034 .
608 52 52 ILE CG2 C 17.829 0.029 .
609 52 52 ILE CD1 C 13.788 0.015 .
610 52 52 ILE N N 118.347 0.010 .
611 53 53 ARG H H 7.831 0.009 .
612 53 53 ARG HA H 3.920 0.007 .
613 53 53 ARG HB2 H 2.071 0.001 .
614 53 53 ARG HB3 H 1.848 0.002 .
615 53 53 ARG HG2 H 1.518 0.006 .
616 53 53 ARG HG3 H 1.325 0.009 .
617 53 53 ARG HD2 H 3.164 0.006 .
618 53 53 ARG HD3 H 2.975 0.006 .
619 53 53 ARG C C 176.463 0.000 .
620 53 53 ARG CA C 59.458 0.040 .
621 53 53 ARG CB C 30.296 0.061 .
622 53 53 ARG CG C 26.218 0.059 .
623 53 53 ARG CD C 43.506 0.044 .
624 53 53 ARG N N 121.323 0.034 .
625 54 54 ASP H H 8.760 0.008 .
626 54 54 ASP HA H 4.319 0.005 .
627 54 54 ASP HB2 H 2.657 0.007 .
628 54 54 ASP HB3 H 2.576 0.003 .
629 54 54 ASP C C 175.314 0.000 .
630 54 54 ASP CA C 57.126 0.010 .
631 54 54 ASP CB C 40.074 0.051 .
632 54 54 ASP N N 119.945 0.007 .
633 55 55 GLU H H 8.701 0.011 .
634 55 55 GLU HA H 4.239 0.007 .
635 55 55 GLU HB2 H 1.351 0.005 .
636 55 55 GLU HB3 H 1.230 0.005 .
637 55 55 GLU HG2 H 1.968 0.003 .
638 55 55 GLU HG3 H 1.834 0.006 .
639 55 55 GLU C C 175.224 0.000 .
640 55 55 GLU CA C 56.852 0.041 .
641 55 55 GLU CB C 29.329 0.055 .
642 55 55 GLU CG C 35.383 0.037 .
643 55 55 GLU N N 117.530 0.013 .
644 56 56 MET H H 7.464 0.013 .
645 56 56 MET HA H 4.566 0.009 .
646 56 56 MET HB2 H 2.506 0.007 .
647 56 56 MET HB3 H 2.185 0.008 .
648 56 56 MET HG2 H 2.332 0.005 .
649 56 56 MET HG3 H 2.086 0.003 .
650 56 56 MET HE H 2.107 0.006 .
651 56 56 MET C C 173.968 0.000 .
652 56 56 MET CA C 55.539 0.085 .
653 56 56 MET CB C 34.094 0.041 .
654 56 56 MET CG C 32.848 0.075 .
655 56 56 MET CE C 19.468 0.010 .
656 56 56 MET N N 113.874 0.029 .
657 57 57 GLY H H 7.291 0.010 .
658 57 57 GLY HA2 H 3.910 0.002 .
659 57 57 GLY HA3 H 3.910 0.002 .
660 57 57 GLY C C 171.496 0.000 .
661 57 57 GLY CA C 46.561 0.041 .
662 57 57 GLY N N 107.900 0.015 .
663 58 58 VAL H H 6.970 0.007 .
664 58 58 VAL HA H 4.283 0.003 .
665 58 58 VAL HB H 1.603 0.009 .
666 58 58 VAL HG1 H 0.729 0.004 .
667 58 58 VAL HG2 H 0.720 0.002 .
668 58 58 VAL C C 171.116 0.000 .
669 58 58 VAL CA C 60.487 0.041 .
670 58 58 VAL CB C 34.837 0.024 .
671 58 58 VAL CG1 C 20.780 0.022 .
672 58 58 VAL CG2 C 21.673 0.046 .
673 58 58 VAL N N 117.126 0.000 .
674 59 59 SER H H 8.609 0.009 .
675 59 59 SER HA H 4.432 0.003 .
676 59 59 SER HB2 H 3.672 0.001 .
677 59 59 SER HB3 H 3.575 0.006 .
678 59 59 SER C C 170.766 0.000 .
679 59 59 SER CA C 56.563 0.005 .
680 59 59 SER CB C 63.106 0.022 .
681 59 59 SER N N 122.188 0.017 .
682 60 60 ILE H H 8.257 0.005 .
683 60 60 ILE HA H 4.033 0.004 .
684 60 60 ILE HB H 1.800 0.004 .
685 60 60 ILE HG12 H 1.535 0.008 .
686 60 60 ILE HG13 H 1.079 0.006 .
687 60 60 ILE HG2 H 0.857 0.003 .
688 60 60 ILE HD1 H 0.780 0.002 .
689 60 60 ILE CA C 58.127 0.009 .
690 60 60 ILE CB C 38.217 0.044 .
691 60 60 ILE CG1 C 27.592 0.026 .
692 60 60 ILE CG2 C 16.852 0.035 .
693 60 60 ILE CD1 C 12.521 0.013 .
694 60 60 ILE N N 128.230 0.012 .
695 61 61 PRO HA H 4.501 0.006 .
696 61 61 PRO HB2 H 1.960 0.005 .
697 61 61 PRO HB3 H 2.213 0.006 .
698 61 61 PRO HG2 H 1.642 0.002 .
699 61 61 PRO HG3 H 1.587 0.002 .
700 61 61 PRO HD2 H 3.762 0.002 .
701 61 61 PRO HD3 H 2.893 0.005 .
702 61 61 PRO CA C 62.352 0.026 .
703 61 61 PRO CB C 32.469 0.084 .
704 61 61 PRO CG C 26.700 0.040 .
705 61 61 PRO CD C 51.099 0.037 .
706 62 62 SER HA H 4.058 0.001 .
707 62 62 SER HB2 H 3.963 0.003 .
708 62 62 SER HB3 H 3.963 0.003 .
709 62 62 SER C C 173.269 0.000 .
710 62 62 SER CA C 61.511 0.053 .
711 62 62 SER CB C 62.646 0.023 .
712 63 63 THR H H 7.307 0.004 .
713 63 63 THR HA H 4.066 0.004 .
714 63 63 THR HB H 4.389 0.003 .
715 63 63 THR HG2 H 1.268 0.001 .
716 63 63 THR C C 172.917 0.000 .
717 63 63 THR CA C 63.007 0.066 .
718 63 63 THR CB C 69.323 0.041 .
719 63 63 THR CG2 C 21.802 0.052 .
720 63 63 THR N N 110.178 0.028 .
721 64 64 HIS H H 8.132 0.004 .
722 64 64 HIS HA H 4.495 0.007 .
723 64 64 HIS HB2 H 2.848 0.005 .
724 64 64 HIS HB3 H 2.723 0.005 .
725 64 64 HIS HD2 H 6.000 0.013 .
726 64 64 HIS C C 171.495 0.000 .
727 64 64 HIS CA C 56.203 0.052 .
728 64 64 HIS CB C 29.814 0.035 .
729 64 64 HIS CD2 C 117.160 0.016 .
730 64 64 HIS N N 121.862 0.023 .
731 65 65 ILE H H 7.223 0.010 .
732 65 65 ILE HA H 4.165 0.003 .
733 65 65 ILE HB H 1.894 0.007 .
734 65 65 ILE HG12 H 1.546 0.004 .
735 65 65 ILE HG13 H 0.904 0.006 .
736 65 65 ILE HG2 H 0.655 0.006 .
737 65 65 ILE HD1 H 0.728 0.004 .
738 65 65 ILE C C 172.049 0.000 .
739 65 65 ILE CA C 60.576 0.051 .
740 65 65 ILE CB C 35.561 0.016 .
741 65 65 ILE CG1 C 26.599 0.046 .
742 65 65 ILE CG2 C 18.121 0.049 .
743 65 65 ILE CD1 C 13.424 0.068 .
744 65 65 ILE N N 118.536 0.055 .
745 66 66 THR H H 7.943 0.013 .
746 66 66 THR HA H 4.635 0.005 .
747 66 66 THR HB H 4.433 0.007 .
748 66 66 THR HG2 H 1.212 0.006 .
749 66 66 THR C C 172.176 0.000 .
750 66 66 THR CA C 59.827 0.054 .
751 66 66 THR CB C 70.679 0.050 .
752 66 66 THR CG2 C 21.251 0.015 .
753 66 66 THR N N 114.529 0.067 .
754 67 67 GLY H H 8.736 0.005 .
755 67 67 GLY HA2 H 3.903 0.008 .
756 67 67 GLY HA3 H 3.645 0.005 .
757 67 67 GLY C C 172.080 0.000 .
758 67 67 GLY CA C 47.245 0.056 .
759 67 67 GLY N N 109.454 0.026 .
760 68 68 LYS H H 7.968 0.005 .
761 68 68 LYS HA H 3.851 0.003 .
762 68 68 LYS HB2 H 1.524 0.006 .
763 68 68 LYS HB3 H 1.165 0.005 .
764 68 68 LYS HG2 H 0.781 0.005 .
765 68 68 LYS HG3 H 0.572 0.004 .
766 68 68 LYS HD2 H 1.333 0.002 .
767 68 68 LYS HD3 H 1.264 0.005 .
768 68 68 LYS HE2 H 2.675 0.004 .
769 68 68 LYS HE3 H 2.675 0.004 .
770 68 68 LYS C C 174.455 0.000 .
771 68 68 LYS CA C 58.697 0.082 .
772 68 68 LYS CB C 32.350 0.034 .
773 68 68 LYS CG C 24.081 0.031 .
774 68 68 LYS CD C 29.248 0.034 .
775 68 68 LYS CE C 41.896 0.026 .
776 68 68 LYS N N 118.551 0.021 .
777 69 69 TYR H H 6.826 0.010 .
778 69 69 TYR HA H 4.213 0.004 .
779 69 69 TYR HB2 H 3.207 0.008 .
780 69 69 TYR HB3 H 3.009 0.009 .
781 69 69 TYR HD1 H 7.335 0.007 .
782 69 69 TYR HD2 H 7.335 0.007 .
783 69 69 TYR HE1 H 6.586 0.008 .
784 69 69 TYR HE2 H 6.586 0.008 .
785 69 69 TYR C C 171.772 0.000 .
786 69 69 TYR CA C 59.212 0.037 .
787 69 69 TYR CB C 38.555 0.041 .
788 69 69 TYR CD1 C 133.609 0.039 .
789 69 69 TYR CE1 C 117.567 0.061 .
790 69 69 TYR N N 115.203 0.024 .
791 70 70 PHE H H 7.327 0.011 .
792 70 70 PHE HA H 4.629 0.008 .
793 70 70 PHE HB2 H 3.436 0.010 .
794 70 70 PHE HB3 H 2.503 0.009 .
795 70 70 PHE HD1 H 7.317 0.006 .
796 70 70 PHE HD2 H 7.317 0.006 .
797 70 70 PHE HE1 H 7.210 0.005 .
798 70 70 PHE HE2 H 7.210 0.005 .
799 70 70 PHE HZ H 6.998 0.007 .
800 70 70 PHE C C 171.998 0.000 .
801 70 70 PHE CA C 57.245 0.062 .
802 70 70 PHE CB C 40.329 0.020 .
803 70 70 PHE CD2 C 131.977 0.094 .
804 70 70 PHE CE2 C 130.521 0.079 .
805 70 70 PHE CZ C 128.306 0.070 .
806 70 70 PHE N N 112.140 0.001 .
807 71 71 LYS H H 6.925 0.003 .
808 71 71 LYS HA H 3.875 0.003 .
809 71 71 LYS HB2 H 1.987 0.005 .
810 71 71 LYS HB3 H 1.731 0.005 .
811 71 71 LYS HG2 H 1.331 0.003 .
812 71 71 LYS HG3 H 1.299 0.003 .
813 71 71 LYS HD2 H 1.630 0.001 .
814 71 71 LYS HD3 H 1.583 0.001 .
815 71 71 LYS HE2 H 2.955 0.008 .
816 71 71 LYS HE3 H 2.955 0.008 .
817 71 71 LYS C C 172.963 0.000 .
818 71 71 LYS CA C 59.667 0.036 .
819 71 71 LYS CB C 33.074 0.070 .
820 71 71 LYS CG C 23.728 0.024 .
821 71 71 LYS CD C 29.468 0.035 .
822 71 71 LYS CE C 42.001 0.032 .
823 71 71 LYS N N 113.603 0.007 .
824 72 72 ASP H H 7.363 0.007 .
825 72 72 ASP HA H 4.441 0.002 .
826 72 72 ASP HB2 H 3.138 0.005 .
827 72 72 ASP HB3 H 3.017 0.008 .
828 72 72 ASP C C 172.750 0.000 .
829 72 72 ASP CA C 52.378 0.079 .
830 72 72 ASP CB C 42.426 0.060 .
831 72 72 ASP N N 110.434 0.017 .
832 73 73 LEU H H 9.983 0.006 .
833 73 73 LEU HA H 3.920 0.005 .
834 73 73 LEU HB2 H 1.771 0.002 .
835 73 73 LEU HB3 H 1.539 0.004 .
836 73 73 LEU HG H 1.775 0.004 .
837 73 73 LEU HD1 H 0.855 0.002 .
838 73 73 LEU HD2 H 0.868 0.002 .
839 73 73 LEU C C 176.648 0.000 .
840 73 73 LEU CA C 58.120 0.052 .
841 73 73 LEU CB C 42.574 0.018 .
842 73 73 LEU CG C 27.162 0.014 .
843 73 73 LEU CD1 C 24.800 0.023 .
844 73 73 LEU CD2 C 24.794 0.025 .
845 73 73 LEU N N 120.273 0.005 .
846 74 74 ASN H H 7.893 0.008 .
847 74 74 ASN HA H 4.405 0.004 .
848 74 74 ASN HB2 H 2.839 0.004 .
849 74 74 ASN HB3 H 2.643 0.003 .
850 74 74 ASN HD21 H 6.901 0.006 .
851 74 74 ASN HD22 H 7.717 0.007 .
852 74 74 ASN C C 174.659 0.000 .
853 74 74 ASN CA C 56.287 0.035 .
854 74 74 ASN CB C 37.579 0.027 .
855 74 74 ASN N N 119.506 0.028 .
856 74 74 ASN ND2 N 111.337 0.008 .
857 75 75 ALA H H 8.951 0.009 .
858 75 75 ALA HA H 4.097 0.003 .
859 75 75 ALA HB H 1.449 0.003 .
860 75 75 ALA C C 177.809 0.000 .
861 75 75 ALA CA C 55.365 0.045 .
862 75 75 ALA CB C 18.572 0.026 .
863 75 75 ALA N N 125.068 0.000 .
864 76 76 ILE H H 8.386 0.006 .
865 76 76 ILE HA H 3.615 0.007 .
866 76 76 ILE HB H 1.637 0.003 .
867 76 76 ILE HG12 H 1.869 0.007 .
868 76 76 ILE HG13 H 0.754 0.005 .
869 76 76 ILE HG2 H 0.779 0.002 .
870 76 76 ILE HD1 H 0.679 0.002 .
871 76 76 ILE C C 175.344 0.000 .
872 76 76 ILE CA C 65.272 0.056 .
873 76 76 ILE CB C 39.056 0.038 .
874 76 76 ILE CG1 C 29.569 0.050 .
875 76 76 ILE CG2 C 17.670 0.025 .
876 76 76 ILE CD1 C 14.576 0.032 .
877 76 76 ILE N N 119.561 0.017 .
878 77 77 SER H H 8.250 0.008 .
879 77 77 SER HA H 3.878 0.007 .
880 77 77 SER HB2 H 3.927 0.002 .
881 77 77 SER HB3 H 3.884 0.004 .
882 77 77 SER C C 173.592 0.000 .
883 77 77 SER CA C 62.733 0.029 .
884 77 77 SER CB C 62.864 0.057 .
885 77 77 SER N N 114.090 0.011 .
886 78 78 ARG H H 8.086 0.011 .
887 78 78 ARG HA H 4.129 0.005 .
888 78 78 ARG HB2 H 1.970 0.005 .
889 78 78 ARG HB3 H 1.970 0.005 .
890 78 78 ARG HG2 H 1.785 0.001 .
891 78 78 ARG HG3 H 1.672 0.002 .
892 78 78 ARG HD2 H 3.209 0.002 .
893 78 78 ARG HD3 H 3.209 0.002 .
894 78 78 ARG C C 176.111 0.000 .
895 78 78 ARG CA C 59.328 0.011 .
896 78 78 ARG CB C 29.814 0.027 .
897 78 78 ARG CG C 27.344 0.068 .
898 78 78 ARG CD C 43.289 0.026 .
899 78 78 ARG N N 121.670 0.005 .
900 79 79 THR H H 8.351 0.012 .
901 79 79 THR HA H 4.525 0.005 .
902 79 79 THR HB H 3.914 0.004 .
903 79 79 THR HG2 H 1.064 0.003 .
904 79 79 THR C C 173.364 0.000 .
905 79 79 THR CA C 68.289 0.017 .
906 79 79 THR CB C 67.268 0.038 .
907 79 79 THR CG2 C 21.049 0.017 .
908 79 79 THR N N 118.928 0.000 .
909 80 80 VAL H H 8.242 0.004 .
910 80 80 VAL HA H 3.339 0.003 .
911 80 80 VAL HB H 2.161 0.002 .
912 80 80 VAL HG1 H 0.978 0.007 .
913 80 80 VAL HG2 H 0.873 0.004 .
914 80 80 VAL C C 174.438 0.000 .
915 80 80 VAL CA C 67.603 0.019 .
916 80 80 VAL CB C 31.532 0.034 .
917 80 80 VAL CG1 C 23.838 0.015 .
918 80 80 VAL CG2 C 21.556 0.013 .
919 80 80 VAL N N 120.643 0.026 .
920 81 81 GLU H H 8.296 0.009 .
921 81 81 GLU HA H 3.943 0.003 .
922 81 81 GLU HB2 H 2.183 0.004 .
923 81 81 GLU HB3 H 2.107 0.008 .
924 81 81 GLU HG2 H 2.431 0.001 .
925 81 81 GLU HG3 H 2.244 0.003 .
926 81 81 GLU C C 176.961 0.000 .
927 81 81 GLU CA C 59.974 0.092 .
928 81 81 GLU CB C 29.817 0.040 .
929 81 81 GLU CG C 36.673 0.022 .
930 81 81 GLU N N 118.067 0.002 .
931 82 82 GLN H H 8.444 0.005 .
932 82 82 GLN HA H 4.110 0.001 .
933 82 82 GLN HB2 H 2.287 0.002 .
934 82 82 GLN HB3 H 2.168 0.002 .
935 82 82 GLN HG2 H 2.540 0.003 .
936 82 82 GLN HG3 H 2.385 0.003 .
937 82 82 GLN HE21 H 6.817 0.005 .
938 82 82 GLN HE22 H 7.707 0.013 .
939 82 82 GLN C C 176.023 0.000 .
940 82 82 GLN CA C 58.991 0.030 .
941 82 82 GLN CB C 28.136 0.020 .
942 82 82 GLN CG C 33.792 0.021 .
943 82 82 GLN N N 119.947 0.004 .
944 82 82 GLN NE2 N 111.838 0.001 .
945 83 83 LEU H H 8.149 0.009 .
946 83 83 LEU HA H 4.075 0.004 .
947 83 83 LEU HB2 H 1.778 0.004 .
948 83 83 LEU HB3 H 1.316 0.003 .
949 83 83 LEU HG H 1.775 0.004 .
950 83 83 LEU HD1 H 0.618 0.006 .
951 83 83 LEU HD2 H 0.604 0.002 .
952 83 83 LEU C C 177.753 0.000 .
953 83 83 LEU CA C 57.453 0.057 .
954 83 83 LEU CB C 41.673 0.038 .
955 83 83 LEU CG C 27.197 0.057 .
956 83 83 LEU CD1 C 27.406 0.030 .
957 83 83 LEU CD2 C 22.080 0.031 .
958 83 83 LEU N N 119.916 0.000 .
959 84 84 LYS H H 8.373 0.006 .
960 84 84 LYS HA H 3.951 0.009 .
961 84 84 LYS HB2 H 1.911 0.003 .
962 84 84 LYS HB3 H 1.832 0.002 .
963 84 84 LYS HG2 H 1.537 0.006 .
964 84 84 LYS HG3 H 1.390 0.011 .
965 84 84 LYS HD2 H 1.607 0.003 .
966 84 84 LYS HD3 H 1.582 0.002 .
967 84 84 LYS HE2 H 2.915 0.001 .
968 84 84 LYS HE3 H 2.915 0.001 .
969 84 84 LYS C C 176.055 0.000 .
970 84 84 LYS CA C 59.328 0.008 .
971 84 84 LYS CB C 32.291 0.021 .
972 84 84 LYS CG C 25.058 0.026 .
973 84 84 LYS CD C 29.365 0.054 .
974 84 84 LYS CE C 41.716 0.029 .
975 84 84 LYS N N 121.059 0.011 .
976 85 85 ALA H H 7.854 0.010 .
977 85 85 ALA HA H 4.188 0.004 .
978 85 85 ALA HB H 1.522 0.001 .
979 85 85 ALA C C 177.240 0.000 .
980 85 85 ALA CA C 54.423 0.017 .
981 85 85 ALA CB C 18.193 0.009 .
982 85 85 ALA N N 122.134 0.002 .
983 86 86 GLU H H 8.059 0.005 .
984 86 86 GLU HA H 4.115 0.000 .
985 86 86 GLU HB2 H 2.092 0.001 .
986 86 86 GLU HB3 H 2.066 0.001 .
987 86 86 GLU HG2 H 2.478 0.002 .
988 86 86 GLU HG3 H 2.272 0.004 .
989 86 86 GLU C C 175.547 0.000 .
990 86 86 GLU CA C 58.199 0.009 .
991 86 86 GLU CB C 29.841 0.019 .
992 86 86 GLU CG C 36.573 0.062 .
993 86 86 GLU N N 117.813 0.001 .
994 87 87 SER H H 7.908 0.005 .
995 87 87 SER HA H 4.362 0.003 .
996 87 87 SER HB2 H 3.976 0.002 .
997 87 87 SER HB3 H 3.976 0.002 .
998 87 87 SER C C 172.405 0.000 .
999 87 87 SER CA C 59.806 0.038 .
1000 87 87 SER CB C 63.528 0.010 .
1001 87 87 SER N N 114.771 0.002 .
1002 88 88 ALA H H 7.812 0.012 .
1003 88 88 ALA HA H 4.284 0.002 .
1004 88 88 ALA HB H 1.437 0.001 .
1005 88 88 ALA C C 175.489 0.000 .
1006 88 88 ALA CA C 53.087 0.010 .
1007 88 88 ALA CB C 18.792 0.005 .
1008 88 88 ALA N N 124.277 0.019 .
1009 89 89 LEU H H 7.769 0.006 .
1010 89 89 LEU HA H 4.219 0.002 .
1011 89 89 LEU HB2 H 1.671 0.004 .
1012 89 89 LEU HB3 H 1.517 0.005 .
1013 89 89 LEU HG H 1.668 0.002 .
1014 89 89 LEU HD1 H 0.899 0.000 .
1015 89 89 LEU HD2 H 0.845 0.009 .
1016 89 89 LEU C C 175.025 0.000 .
1017 89 89 LEU CA C 55.608 0.012 .
1018 89 89 LEU CB C 42.213 0.031 .
1019 89 89 LEU CG C 26.801 0.017 .
1020 89 89 LEU CD1 C 24.999 0.000 .
1021 89 89 LEU CD2 C 23.230 0.013 .
1022 89 89 LEU N N 119.411 0.007 .
1023 90 90 GLU H H 8.059 0.007 .
1024 90 90 GLU HA H 4.139 0.003 .
1025 90 90 GLU HB2 H 1.909 0.004 .
1026 90 90 GLU HB3 H 1.909 0.004 .
1027 90 90 GLU HG2 H 2.210 0.004 .
1028 90 90 GLU HG3 H 2.115 0.008 .
1029 90 90 GLU CA C 56.918 0.043 .
1030 90 90 GLU CB C 30.016 0.000 .
1031 90 90 GLU CG C 36.107 0.032 .
1032 90 90 GLU N N 119.962 0.004 .
stop_
save_
save_assigned_chem_shift_list_1_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D CBCA(CO)NH'
'3D HNCO'
'3D HNCACB'
'3D HCCH-TOCSY'
'3D 1H-13C NOESY aliphatic'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 4'-PHOSPHOPANTETHEINE
_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
1 101 1 PNS C28 C 73.965 0.025 .
2 101 1 PNS C30 C 21.791 0.061 .
3 101 1 PNS C31 C 23.459 0.075 .
4 101 1 PNS C32 C 76.859 0.041 .
5 101 1 PNS C37 C 38.273 0.046 .
6 101 1 PNS C38 C 38.156 0.040 .
7 101 1 PNS C42 C 45.135 0.021 .
8 101 1 PNS C43 C 26.030 0.027 .
9 101 1 PNS H282 H 3.453 0.007 .
10 101 1 PNS H283 H 3.717 0.002 .
11 101 1 PNS H32 H 4.003 0.005 .
12 101 1 PNS H36 H 8.053 0.005 .
13 101 1 PNS H372 H 3.469 0.003 .
14 101 1 PNS H373 H 3.523 0.002 .
15 101 1 PNS H41 H 8.192 0.020 .
16 101 1 PNS N36 N 120.064 0.000 .
17 101 1 PNS N41 N 123.943 0.000 .
18 101 1 PNS H381 H 2.493 0.012 .
19 101 1 PNS H382 H 2.493 0.012 .
20 101 1 PNS H421 H 3.283 0.005 .
21 101 1 PNS H422 H 3.283 0.005 .
22 101 1 PNS H431 H 2.548 0.005 .
23 101 1 PNS H432 H 2.548 0.005 .
24 101 1 PNS H301 H 0.828 0.005 .
25 101 1 PNS H302 H 0.828 0.005 .
26 101 1 PNS H303 H 0.828 0.005 .
27 101 1 PNS H311 H 0.864 0.001 .
28 101 1 PNS H312 H 0.864 0.001 .
29 101 1 PNS H313 H 0.864 0.001 .
stop_
save_