data_19916
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Backbone 1H, 13C, and 15N Chemical Shift Assignments for cold shock protein, TaCsp with dT7
;
_BMRB_accession_number 19916
_BMRB_flat_file_name bmr19916.str
_Entry_type original
_Submission_date 2014-04-17
_Accession_date 2014-04-17
_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 Jin Bonghwan . .
2 Jeong Ki-woong . .
3 Kim Yangmee . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 348
"13C chemical shifts" 155
"15N chemical shifts" 66
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-09-29 update BMRB 'update entry citation'
2014-08-25 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
19915 'cold shock protein, TaCsp'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structure and flexibility of the thermophilic cold-shock protein of Thermus aquaticus.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 25101648
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Jin Bonghwan . .
2 Jeong Ki-Woong W. .
3 Kim Yangmee . .
stop_
_Journal_abbreviation 'Biochem. Biophys. Res. Commun.'
_Journal_name_full 'Biochemical and biophysical research communications'
_Journal_volume 451
_Journal_issue 3
_Journal_ISSN 1090-2104
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 402
_Page_last 407
_Year 2014
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'cold shock protein, TaCsp with dT7'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity $protein
entity_DT7 $entity_DT7
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_protein
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity
_Molecular_mass 7692.736
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 68
_Mol_residue_sequence
;
MKKGTVKWFNAEKGYGFIQQ
EEGPDVFVHFTAIEADGFRT
LNEGEHVEFEVEPGRGGKGP
QAKKVRRI
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 MET 2 2 LYS 3 3 LYS 4 4 GLY 5 5 THR
6 6 VAL 7 7 LYS 8 8 TRP 9 9 PHE 10 10 ASN
11 11 ALA 12 12 GLU 13 13 LYS 14 14 GLY 15 15 TYR
16 16 GLY 17 17 PHE 18 18 ILE 19 19 GLN 20 20 GLN
21 21 GLU 22 22 GLU 23 23 GLY 24 24 PRO 25 25 ASP
26 26 VAL 27 27 PHE 28 28 VAL 29 29 HIS 30 30 PHE
31 31 THR 32 32 ALA 33 33 ILE 34 34 GLU 35 35 ALA
36 36 ASP 37 37 GLY 38 38 PHE 39 39 ARG 40 40 THR
41 41 LEU 42 42 ASN 43 43 GLU 44 44 GLY 45 45 GLU
46 46 HIS 47 47 VAL 48 48 GLU 49 49 PHE 50 50 GLU
51 51 VAL 52 52 GLU 53 53 PRO 54 54 GLY 55 55 ARG
56 56 GLY 57 57 GLY 58 58 LYS 59 59 GLY 60 60 PRO
61 61 GLN 62 62 ALA 63 63 LYS 64 64 LYS 65 65 VAL
66 66 ARG 67 67 ARG 68 68 ILE
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-11-25
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 19915 entity 100.00 68 100.00 100.00 5.25e-40
PDB 2MO0 "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Cold Shock Protein, Tacsp" 100.00 68 100.00 100.00 5.25e-40
PDB 2MO1 "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Cold Shock Protein, Tacsp With Dt7" 100.00 68 100.00 100.00 5.25e-40
GB ALJ89896 "cold shock protein CspA [Thermus aquaticus Y51MC23]" 100.00 68 100.00 100.00 5.25e-40
GB EED09135 "cold-shock DNA-binding domain protein [Thermus aquaticus Y51MC23]" 100.00 68 100.00 100.00 5.25e-40
GB KOX89549 "Cold shock protein CspC [Thermus aquaticus]" 100.00 73 98.53 98.53 3.76e-39
REF WP_003049060 "cold-shock protein [Thermus aquaticus]" 100.00 68 100.00 100.00 5.25e-40
REF WP_018110812 "cold-shock protein [Thermus igniterrae]" 100.00 68 97.06 98.53 1.65e-38
REF WP_022797725 "cold-shock protein [Thermus islandicus]" 100.00 68 97.06 98.53 3.98e-38
REF WP_053768577 "cold-shock protein [Thermus aquaticus]" 100.00 68 98.53 98.53 4.98e-39
stop_
save_
#############
# Ligands #
#############
save_DT7
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
_BMRB_code DT7
_PDB_code DT7
_Molecular_mass 272.321
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic yes
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
CAA CAA C . 0 . ?
CAB CAB C . 0 . ?
NAD NAD N . 0 . ?
OAE OAE O . 0 . ?
OAF OAF O . 0 . ?
CAG CAG C . 0 . ?
CAH CAH C . 0 . ?
CAI CAI C . 0 . ?
CAJ CAJ C . 0 . ?
OAK OAK O . 0 . ?
OAL OAL O . 0 . ?
CAM CAM C . 0 . ?
CAN CAN C . 0 . ?
CAO CAO C . 0 . ?
CAP CAP C . 0 . ?
CAQ CAQ C . 0 . ?
NAR NAR N . 0 . ?
SAS SAS S . 0 . ?
HAA HAA H . 0 . ?
HAAA HAAA H . 0 . ?
HAAB HAAB H . 0 . ?
HAB HAB H . 0 . ?
HABA HABA H . 0 . ?
HABB HABB H . 0 . ?
HNAD HNAD H . 0 . ?
HNAA HNAA H . 0 . ?
HAG HAG H . 0 . ?
HAH HAH H . 0 . ?
HAI HAI H . 0 . ?
HAIA HAIA H . 0 . ?
HAJ HAJ H . 0 . ?
HAJA HAJA H . 0 . ?
HAQ HAQ H . 0 . ?
HAQA HAQA 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 CAA OAK ? ?
SING CAB OAL ? ?
SING NAD SAS ? ?
DOUB OAE SAS ? ?
DOUB OAF SAS ? ?
DOUB CAG CAM ? ?
SING CAG CAN ? ?
SING CAH CAO ? ?
DOUB CAH CAP ? ?
SING CAI CAJ ? ?
SING CAI CAM ? ?
SING CAJ NAR ? ?
SING OAK CAN ? ?
SING OAL CAO ? ?
SING CAM CAP ? ?
DOUB CAN CAO ? ?
SING CAP CAQ ? ?
SING CAQ NAR ? ?
SING NAR SAS ? ?
SING CAA HAA ? ?
SING CAA HAAA ? ?
SING CAA HAAB ? ?
SING CAB HAB ? ?
SING CAB HABA ? ?
SING CAB HABB ? ?
SING NAD HNAD ? ?
SING NAD HNAA ? ?
SING CAG HAG ? ?
SING CAH HAH ? ?
SING CAI HAI ? ?
SING CAI HAIA ? ?
SING CAJ HAJ ? ?
SING CAJ HAJA ? ?
SING CAQ HAQ ? ?
SING CAQ HAQA ? ?
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
$protein 'thermophilic bacteria' 271 Bacteria . Thermus aquaticus
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
$protein 'recombinant technology' . Escherichia coli . pET-11a
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_tacspcom
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
'potassium phosphate' 50 mM 'natural abundance'
KCl 100 mM 'natural abundance'
EDTA 0.1 mM 'natural abundance'
$protein 0.8 mM '[U-99% 13C; U-99% 15N]'
heptathymidine 0.8 mM '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
'chemical shift calculation'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_HNCO_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $tacspcom
save_
save_3D_HN(CA)CO_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_Sample_label $tacspcom
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $tacspcom
save_
save_3D_HN(CO)CA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $tacspcom
save_
save_3D_HBHA(CO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $tacspcom
save_
save_3D_HNHA_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $tacspcom
save_
save_3D_HCCH-TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $tacspcom
save_
save_3D_1H-15N_NOESY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $tacspcom
save_
save_3D_1H-13C_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $tacspcom
save_
save_2D_1H-15N_HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $tacspcom
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 1.0
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
'3D HNCO'
'3D HN(CA)CO'
'3D CBCA(CO)NH'
'3D HN(CO)CA'
'3D HBHA(CO)NH'
'3D HNHA'
'3D HCCH-TOCSY'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
'2D 1H-15N HSQC'
stop_
loop_
_Sample_label
$tacspcom
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name entity
_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 LYS H H 8.631 0.007 .
2 2 2 LYS HA H 4.581 0.002 .
3 2 2 LYS HB2 H 1.325 0.005 .
4 2 2 LYS HB3 H 1.099 0.001 .
5 2 2 LYS HG3 H 1.093 0.005 .
6 2 2 LYS HD2 H 2.372 0.006 .
7 2 2 LYS HD3 H 2.239 0.003 .
8 2 2 LYS CA C 53.431 0.057 .
9 2 2 LYS CB C 33.967 0.059 .
10 2 2 LYS CD C 31.444 0.052 .
11 2 2 LYS N N 123.113 0.122 .
12 3 3 LYS H H 7.628 0.005 .
13 3 3 LYS HA H 5.439 0.005 .
14 3 3 LYS HB2 H 1.402 0.003 .
15 3 3 LYS HG2 H 1.510 0.000 .
16 3 3 LYS HG3 H 1.088 0.011 .
17 3 3 LYS HD2 H 1.669 0.015 .
18 3 3 LYS HD3 H 1.724 0.000 .
19 3 3 LYS CA C 59.908 0.013 .
20 3 3 LYS CB C 31.588 0.096 .
21 3 3 LYS CG C 21.609 0.041 .
22 3 3 LYS N N 107.836 0.022 .
23 4 4 GLY H H 8.906 0.008 .
24 4 4 GLY HA2 H 4.549 0.001 .
25 4 4 GLY HA3 H 3.963 0.004 .
26 4 4 GLY CA C 46.333 0.106 .
27 4 4 GLY N N 108.617 0.038 .
28 5 5 THR H H 8.174 0.008 .
29 5 5 THR HA H 5.071 0.009 .
30 5 5 THR HB H 4.636 0.008 .
31 5 5 THR HG2 H 1.098 0.003 .
32 5 5 THR CA C 58.661 0.071 .
33 5 5 THR CB C 71.890 0.033 .
34 5 5 THR CG2 C 27.476 0.059 .
35 5 5 THR N N 119.761 0.026 .
36 6 6 VAL H H 8.852 0.004 .
37 6 6 VAL HA H 3.528 0.008 .
38 6 6 VAL HB H 2.368 0.004 .
39 6 6 VAL HG2 H 0.820 0.001 .
40 6 6 VAL HG2 H 0.461 0.003 .
41 6 6 VAL CA C 64.982 0.034 .
42 6 6 VAL CB C 31.519 0.029 .
43 6 6 VAL CG1 C 24.355 0.028 .
44 6 6 VAL CG2 C 21.107 0.026 .
45 6 6 VAL N N 126.750 0.037 .
46 7 7 LYS H H 9.168 0.005 .
47 7 7 LYS HA H 4.165 0.012 .
48 7 7 LYS HB2 H 2.071 0.012 .
49 7 7 LYS HB3 H 1.582 0.012 .
50 7 7 LYS HG2 H 1.579 0.012 .
51 7 7 LYS HG3 H 1.579 0.012 .
52 7 7 LYS HD2 H 1.758 0.025 .
53 7 7 LYS HD3 H 1.758 0.025 .
54 7 7 LYS HE2 H 3.124 0.006 .
55 7 7 LYS HE3 H 3.124 0.006 .
56 7 7 LYS CA C 58.873 0.067 .
57 7 7 LYS CB C 34.175 0.072 .
58 7 7 LYS CG C 25.149 0.037 .
59 7 7 LYS CD C 29.913 0.024 .
60 7 7 LYS CE C 42.186 0.064 .
61 7 7 LYS N N 105.153 0.668 .
62 8 8 TRP H H 7.407 0.009 .
63 8 8 TRP HA H 4.581 0.002 .
64 8 8 TRP HB2 H 3.525 0.006 .
65 8 8 TRP HB3 H 3.278 0.003 .
66 8 8 TRP HD1 H 7.122 0.005 .
67 8 8 TRP HE1 H 9.734 0.002 .
68 8 8 TRP HE3 H 6.851 0.005 .
69 8 8 TRP CA C 55.935 0.104 .
70 8 8 TRP CB C 30.650 0.071 .
71 8 8 TRP N N 110.143 0.026 .
72 8 8 TRP NE1 N 127.681 0.023 .
73 9 9 PHE H H 9.258 0.004 .
74 9 9 PHE HA H 4.145 0.010 .
75 9 9 PHE HB2 H 2.842 0.006 .
76 9 9 PHE HB3 H 2.335 0.003 .
77 9 9 PHE HD1 H 6.696 0.005 .
78 9 9 PHE HD2 H 6.696 0.005 .
79 9 9 PHE CA C 59.379 0.032 .
80 9 9 PHE CB C 42.214 0.052 .
81 9 9 PHE N N 120.125 0.027 .
82 10 10 ASN H H 8.230 0.012 .
83 10 10 ASN HA H 4.942 0.008 .
84 10 10 ASN HB2 H 2.661 0.019 .
85 10 10 ASN HB3 H 2.573 0.005 .
86 10 10 ASN HD21 H 7.703 0.002 .
87 10 10 ASN HD22 H 7.361 0.003 .
88 10 10 ASN CA C 51.906 0.046 .
89 10 10 ASN CB C 39.100 0.021 .
90 10 10 ASN N N 127.516 0.021 .
91 10 10 ASN ND2 N 112.872 0.041 .
92 11 11 ALA H H 9.091 0.001 .
93 11 11 ALA HA H 4.233 0.006 .
94 11 11 ALA HB H 1.598 0.007 .
95 11 11 ALA CA C 54.086 0.059 .
96 11 11 ALA CB C 18.747 0.055 .
97 11 11 ALA N N 129.268 0.039 .
98 12 12 GLU H H 7.987 0.004 .
99 12 12 GLU HA H 4.476 0.004 .
100 12 12 GLU HB2 H 2.824 0.006 .
101 12 12 GLU HB3 H 2.648 0.003 .
102 12 12 GLU CA C 56.706 0.095 .
103 12 12 GLU CB C 30.691 0.047 .
104 12 12 GLU N N 116.380 0.031 .
105 13 13 LYS H H 7.309 0.012 .
106 13 13 LYS HA H 4.274 0.009 .
107 13 13 LYS HB2 H 1.923 0.005 .
108 13 13 LYS HB3 H 1.143 0.008 .
109 13 13 LYS HG2 H 1.394 0.009 .
110 13 13 LYS HG3 H 1.324 0.017 .
111 13 13 LYS HD2 H 1.622 0.029 .
112 13 13 LYS HD3 H 1.622 0.029 .
113 13 13 LYS HE2 H 3.062 0.032 .
114 13 13 LYS HE3 H 3.062 0.032 .
115 13 13 LYS CA C 56.386 0.096 .
116 13 13 LYS CB C 34.559 0.034 .
117 13 13 LYS CG C 25.652 0.063 .
118 13 13 LYS CD C 29.374 0.084 .
119 13 13 LYS CE C 42.191 0.081 .
120 13 13 LYS N N 114.392 0.021 .
121 14 14 GLY H H 8.278 0.004 .
122 14 14 GLY HA2 H 4.108 0.005 .
123 14 14 GLY HA3 H 3.787 0.004 .
124 14 14 GLY CA C 46.658 0.041 .
125 14 14 GLY N N 105.948 0.020 .
126 15 15 TYR H H 6.569 0.003 .
127 15 15 TYR HA H 4.934 0.006 .
128 15 15 TYR HB2 H 2.888 0.003 .
129 15 15 TYR HB3 H 2.854 0.005 .
130 15 15 TYR HD1 H 7.041 0.031 .
131 15 15 TYR HD2 H 7.041 0.031 .
132 15 15 TYR HE1 H 6.900 0.011 .
133 15 15 TYR HE2 H 6.900 0.011 .
134 15 15 TYR CA C 55.327 0.029 .
135 15 15 TYR CB C 42.372 0.024 .
136 15 15 TYR N N 111.785 0.018 .
137 16 16 GLY H H 7.830 0.006 .
138 16 16 GLY HA2 H 3.672 0.007 .
139 16 16 GLY HA3 H 2.329 0.006 .
140 16 16 GLY CA C 44.883 0.043 .
141 16 16 GLY N N 105.418 0.029 .
142 17 17 PHE H H 7.454 0.004 .
143 17 17 PHE HA H 5.035 0.006 .
144 17 17 PHE HB2 H 2.499 0.004 .
145 17 17 PHE HB3 H 2.100 0.005 .
146 17 17 PHE HD1 H 6.598 0.004 .
147 17 17 PHE HD2 H 6.598 0.004 .
148 17 17 PHE CA C 56.843 0.041 .
149 17 17 PHE CB C 45.454 0.152 .
150 17 17 PHE N N 114.432 0.064 .
151 18 18 ILE H H 9.396 0.009 .
152 18 18 ILE HA H 4.129 0.007 .
153 18 18 ILE HB H 0.907 0.013 .
154 18 18 ILE HG12 H 1.118 0.006 .
155 18 18 ILE HG13 H 0.250 0.009 .
156 18 18 ILE HG2 H 0.099 0.004 .
157 18 18 ILE HD1 H -0.202 0.003 .
158 18 18 ILE CA C 59.659 0.051 .
159 18 18 ILE CB C 42.158 0.021 .
160 18 18 ILE CG1 C 27.773 0.029 .
161 18 18 ILE CG2 C 18.022 0.029 .
162 18 18 ILE CD1 C 13.601 0.051 .
163 18 18 ILE N N 121.518 0.014 .
164 19 19 GLN H H 9.361 0.002 .
165 19 19 GLN HA H 4.167 0.012 .
166 19 19 GLN HB2 H 1.586 0.000 .
167 19 19 GLN HB3 H 1.374 0.000 .
168 19 19 GLN HG2 H 2.059 0.000 .
169 19 19 GLN HG3 H 2.059 0.000 .
170 19 19 GLN HE21 H 7.574 0.003 .
171 19 19 GLN HE22 H 6.856 0.004 .
172 19 19 GLN CA C 59.693 0.000 .
173 19 19 GLN CB C 30.170 0.000 .
174 19 19 GLN N N 126.502 0.016 .
175 19 19 GLN NE2 N 115.361 0.039 .
176 20 20 GLN HA H 4.717 0.000 .
177 20 20 GLN HB2 H 2.085 0.010 .
178 20 20 GLN HB3 H 1.903 0.000 .
179 20 20 GLN HG2 H 2.247 0.000 .
180 20 20 GLN HG3 H 2.247 0.000 .
181 20 20 GLN HE21 H 7.130 0.000 .
182 20 20 GLN HE22 H 6.870 0.000 .
183 20 20 GLN NE2 N 113.611 0.001 .
184 21 21 GLU H H 9.160 0.002 .
185 21 21 GLU HA H 4.630 0.001 .
186 21 21 GLU HB2 H 2.355 0.000 .
187 21 21 GLU HB3 H 2.481 0.010 .
188 21 21 GLU HG2 H 2.744 0.007 .
189 21 21 GLU HG3 H 2.744 0.007 .
190 21 21 GLU CA C 56.686 0.066 .
191 21 21 GLU CB C 30.680 0.028 .
192 21 21 GLU N N 122.894 0.048 .
193 22 22 GLU H H 7.926 0.004 .
194 22 22 GLU HA H 4.543 0.003 .
195 22 22 GLU HB2 H 2.360 0.001 .
196 22 22 GLU HB3 H 2.254 0.000 .
197 22 22 GLU HG2 H 3.088 0.006 .
198 22 22 GLU HG3 H 2.630 0.006 .
199 22 22 GLU CA C 53.828 0.078 .
200 22 22 GLU CG C 40.613 0.129 .
201 22 22 GLU N N 117.061 0.010 .
202 23 23 GLY H H 7.729 0.004 .
203 23 23 GLY HA2 H 4.166 0.004 .
204 23 23 GLY HA3 H 3.914 0.002 .
205 23 23 GLY CA C 45.988 0.067 .
206 23 23 GLY N N 107.682 0.037 .
207 24 24 PRO HA H 4.137 0.007 .
208 24 24 PRO HB2 H 1.912 0.003 .
209 24 24 PRO HB3 H 1.912 0.003 .
210 24 24 PRO HG2 H 1.672 0.009 .
211 24 24 PRO HG3 H 1.634 0.005 .
212 24 24 PRO HD2 H 3.524 0.012 .
213 24 24 PRO HD3 H 3.883 0.000 .
214 24 24 PRO CA C 57.122 0.032 .
215 24 24 PRO CB C 33.407 0.034 .
216 24 24 PRO CG C 24.383 0.030 .
217 25 25 ASP H H 8.072 0.003 .
218 25 25 ASP HA H 4.790 0.011 .
219 25 25 ASP HB2 H 2.502 0.004 .
220 25 25 ASP HB3 H 2.502 0.004 .
221 25 25 ASP CA C 55.450 0.047 .
222 25 25 ASP CB C 41.367 0.061 .
223 25 25 ASP N N 118.596 0.025 .
224 26 26 VAL H H 9.284 0.003 .
225 26 26 VAL HA H 4.301 0.003 .
226 26 26 VAL HB H 1.551 0.004 .
227 26 26 VAL HG2 H 1.028 0.003 .
228 26 26 VAL HG2 H 0.745 0.004 .
229 26 26 VAL CA C 60.962 0.043 .
230 26 26 VAL CB C 34.708 0.046 .
231 26 26 VAL CG1 C 21.884 0.103 .
232 26 26 VAL N N 120.823 0.030 .
233 27 27 PHE H H 8.424 0.002 .
234 27 27 PHE HA H 3.414 0.004 .
235 27 27 PHE HB2 H 2.809 0.006 .
236 27 27 PHE HB3 H 2.561 0.005 .
237 27 27 PHE HD1 H 6.492 0.005 .
238 27 27 PHE HD2 H 6.492 0.005 .
239 27 27 PHE CA C 58.799 0.057 .
240 27 27 PHE CB C 40.113 0.081 .
241 27 27 PHE N N 130.612 0.014 .
242 28 28 VAL H H 7.451 0.003 .
243 28 28 VAL HA H 4.363 0.005 .
244 28 28 VAL HB H 1.308 0.005 .
245 28 28 VAL HG2 H 0.454 0.005 .
246 28 28 VAL HG2 H 0.300 0.002 .
247 28 28 VAL CA C 57.827 0.039 .
248 28 28 VAL CB C 34.377 0.063 .
249 28 28 VAL CG1 C 22.650 0.044 .
250 28 28 VAL CG2 C 17.970 0.037 .
251 28 28 VAL N N 124.051 0.029 .
252 29 29 HIS H H 8.538 0.010 .
253 29 29 HIS HA H 4.588 0.005 .
254 29 29 HIS HB2 H 3.087 0.006 .
255 29 29 HIS HB3 H 2.620 0.006 .
256 29 29 HIS HD2 H 6.886 0.001 .
257 29 29 HIS CA C 55.827 0.092 .
258 29 29 HIS CB C 33.640 0.057 .
259 29 29 HIS N N 127.054 0.029 .
260 30 30 PHE H H 8.075 0.002 .
261 30 30 PHE HA H 3.918 0.003 .
262 30 30 PHE HB2 H 3.088 0.004 .
263 30 30 PHE HB3 H 2.755 0.003 .
264 30 30 PHE HD1 H 6.918 0.015 .
265 30 30 PHE HD2 H 6.918 0.015 .
266 30 30 PHE CA C 59.878 0.050 .
267 30 30 PHE CB C 36.370 0.055 .
268 30 30 PHE N N 122.786 0.044 .
269 31 31 THR H H 6.996 0.021 .
270 31 31 THR HA H 3.654 0.004 .
271 31 31 THR HB H 3.341 0.010 .
272 31 31 THR CA C 60.134 0.107 .
273 31 31 THR CB C 62.685 0.036 .
274 31 31 THR CG2 C 23.699 0.000 .
275 31 31 THR N N 116.432 0.040 .
276 32 32 ALA H H 7.955 0.002 .
277 32 32 ALA HA H 4.393 0.005 .
278 32 32 ALA HB H 1.537 0.004 .
279 32 32 ALA CA C 52.621 0.043 .
280 32 32 ALA CB C 21.069 0.040 .
281 32 32 ALA N N 124.577 0.025 .
282 33 33 ILE H H 7.660 0.008 .
283 33 33 ILE HA H 3.885 0.009 .
284 33 33 ILE HB H 1.876 0.006 .
285 33 33 ILE HG12 H 1.485 0.005 .
286 33 33 ILE HG13 H 0.295 0.005 .
287 33 33 ILE HG2 H 0.735 0.004 .
288 33 33 ILE HD1 H 0.320 0.004 .
289 33 33 ILE CA C 62.796 0.035 .
290 33 33 ILE CB C 37.821 0.065 .
291 33 33 ILE CG1 C 27.865 0.040 .
292 33 33 ILE CG2 C 17.089 0.019 .
293 33 33 ILE CD1 C 14.270 0.028 .
294 33 33 ILE N N 121.037 0.029 .
295 34 34 GLU H H 8.910 0.002 .
296 34 34 GLU HA H 4.305 0.003 .
297 34 34 GLU HB2 H 2.069 0.004 .
298 34 34 GLU HB3 H 1.820 0.003 .
299 34 34 GLU HG2 H 2.248 0.004 .
300 34 34 GLU HG3 H 2.248 0.004 .
301 34 34 GLU CA C 54.822 0.044 .
302 34 34 GLU CB C 28.145 0.055 .
303 34 34 GLU CG C 33.591 0.026 .
304 34 34 GLU N N 127.241 0.043 .
305 35 35 ALA H H 7.462 0.003 .
306 35 35 ALA HA H 4.623 0.003 .
307 35 35 ALA HB H 1.626 0.009 .
308 35 35 ALA CA C 53.525 0.062 .
309 35 35 ALA CB C 20.402 0.066 .
310 35 35 ALA N N 120.119 0.025 .
311 36 36 ASP H H 8.570 0.002 .
312 36 36 ASP HA H 4.582 0.013 .
313 36 36 ASP HB2 H 2.664 0.010 .
314 36 36 ASP HB3 H 2.576 0.002 .
315 36 36 ASP CA C 54.932 0.064 .
316 36 36 ASP CB C 41.105 0.039 .
317 36 36 ASP N N 122.296 0.038 .
318 37 37 GLY H H 8.330 0.005 .
319 37 37 GLY HA2 H 4.770 0.000 .
320 37 37 GLY HA3 H 3.924 0.004 .
321 37 37 GLY CA C 44.566 0.004 .
322 37 37 GLY N N 109.695 0.033 .
323 38 38 PHE H H 8.351 0.003 .
324 38 38 PHE HA H 4.046 0.006 .
325 38 38 PHE HB2 H 2.876 0.004 .
326 38 38 PHE HB3 H 2.665 0.004 .
327 38 38 PHE HD1 H 6.781 0.002 .
328 38 38 PHE HD2 H 6.781 0.002 .
329 38 38 PHE CA C 59.880 0.038 .
330 38 38 PHE CB C 38.434 0.029 .
331 38 38 PHE N N 123.422 0.017 .
332 40 40 THR H H 7.802 0.001 .
333 40 40 THR HA H 3.777 0.003 .
334 40 40 THR HB H 3.564 0.010 .
335 40 40 THR CA C 56.809 0.060 .
336 40 40 THR CB C 64.518 0.016 .
337 41 41 LEU H H 5.742 0.006 .
338 41 41 LEU HA H 4.431 0.007 .
339 41 41 LEU HB2 H 0.979 0.004 .
340 41 41 LEU HB3 H 0.233 0.008 .
341 41 41 LEU HG H 0.711 0.013 .
342 41 41 LEU HD1 H 0.457 0.004 .
343 41 41 LEU HD2 H 0.457 0.004 .
344 41 41 LEU CA C 52.594 0.038 .
345 41 41 LEU CB C 46.718 0.058 .
346 41 41 LEU CG C 25.726 0.067 .
347 41 41 LEU CD1 C 22.598 0.045 .
348 41 41 LEU N N 118.152 0.015 .
349 42 42 ASN H H 8.192 0.004 .
350 42 42 ASN HA H 4.944 0.007 .
351 42 42 ASN HB2 H 2.603 0.007 .
352 42 42 ASN HB3 H 2.326 0.003 .
353 42 42 ASN HD21 H 7.583 0.003 .
354 42 42 ASN HD22 H 6.833 0.001 .
355 42 42 ASN CA C 52.316 0.084 .
356 42 42 ASN CB C 43.392 0.159 .
357 42 42 ASN N N 118.219 0.025 .
358 42 42 ASN ND2 N 112.632 0.041 .
359 43 43 GLU H H 8.686 0.004 .
360 43 43 GLU HA H 3.557 0.003 .
361 43 43 GLU HB2 H 2.209 0.005 .
362 43 43 GLU HB3 H 2.016 0.010 .
363 43 43 GLU HG2 H 2.581 0.006 .
364 43 43 GLU HG3 H 2.240 0.003 .
365 43 43 GLU CA C 58.368 0.012 .
366 43 43 GLU CB C 29.362 0.048 .
367 43 43 GLU CG C 35.548 0.076 .
368 43 43 GLU N N 121.201 0.036 .
369 44 44 GLY H H 9.050 0.002 .
370 44 44 GLY HA2 H 4.320 0.006 .
371 44 44 GLY HA3 H 3.548 0.003 .
372 44 44 GLY CA C 45.262 0.018 .
373 44 44 GLY N N 114.085 0.016 .
374 45 45 GLU H H 7.732 0.003 .
375 45 45 GLU HA H 4.169 0.004 .
376 45 45 GLU HB2 H 2.179 0.005 .
377 45 45 GLU HB3 H 1.946 0.006 .
378 45 45 GLU HG2 H 2.357 0.015 .
379 45 45 GLU HG3 H 2.302 0.003 .
380 45 45 GLU CA C 56.376 0.161 .
381 45 45 GLU CB C 30.262 0.046 .
382 45 45 GLU CG C 33.506 0.060 .
383 45 45 GLU N N 121.062 0.020 .
384 46 46 HIS H H 8.779 0.005 .
385 46 46 HIS HA H 5.019 0.006 .
386 46 46 HIS HB3 H 1.870 0.004 .
387 46 46 HIS HD2 H 7.403 0.011 .
388 46 46 HIS CA C 56.638 0.075 .
389 46 46 HIS CB C 33.163 0.023 .
390 46 46 HIS N N 126.237 0.049 .
391 47 47 VAL H H 8.542 0.010 .
392 47 47 VAL HA H 5.353 0.005 .
393 47 47 VAL HB H 2.128 0.005 .
394 47 47 VAL HG2 H 0.572 0.004 .
395 47 47 VAL HG2 H 0.474 0.005 .
396 47 47 VAL CA C 58.866 0.055 .
397 47 47 VAL CB C 37.051 0.052 .
398 47 47 VAL CG1 C 22.992 0.028 .
399 47 47 VAL CG2 C 18.307 0.028 .
400 47 47 VAL N N 115.625 0.023 .
401 48 48 GLU H H 9.064 0.007 .
402 48 48 GLU HA H 4.638 0.006 .
403 48 48 GLU HB2 H 2.798 0.010 .
404 48 48 GLU HB3 H 2.719 0.005 .
405 48 48 GLU CA C 55.993 0.063 .
406 48 48 GLU CB C 26.162 0.171 .
407 48 48 GLU N N 114.841 0.016 .
408 49 49 PHE H H 8.625 0.007 .
409 49 49 PHE HA H 5.225 0.004 .
410 49 49 PHE HB2 H 3.230 0.011 .
411 49 49 PHE HB3 H 3.168 0.008 .
412 49 49 PHE HD1 H 6.787 0.002 .
413 49 49 PHE HD2 H 6.787 0.002 .
414 49 49 PHE CA C 56.659 0.095 .
415 49 49 PHE CB C 40.430 0.083 .
416 49 49 PHE N N 117.577 0.015 .
417 50 50 GLU H H 8.987 0.003 .
418 50 50 GLU HA H 5.059 0.007 .
419 50 50 GLU HB2 H 2.194 0.009 .
420 50 50 GLU HG2 H 2.121 0.005 .
421 50 50 GLU HG3 H 2.121 0.005 .
422 50 50 GLU CA C 60.010 0.091 .
423 50 50 GLU CB C 30.479 0.082 .
424 50 50 GLU CG C 32.591 0.061 .
425 50 50 GLU N N 110.691 0.049 .
426 51 51 VAL H H 8.666 0.004 .
427 51 51 VAL HA H 4.697 0.009 .
428 51 51 VAL HB H 1.784 0.011 .
429 51 51 VAL HG2 H 0.952 0.004 .
430 51 51 VAL HG2 H 1.121 0.000 .
431 51 51 VAL CA C 61.447 0.109 .
432 51 51 VAL CB C 39.068 0.026 .
433 51 51 VAL N N 121.237 0.072 .
434 52 52 GLU H H 9.288 0.005 .
435 52 52 GLU HA H 4.678 0.001 .
436 52 52 GLU HB2 H 2.037 0.007 .
437 52 52 GLU HB3 H 1.761 0.003 .
438 52 52 GLU HG2 H 2.147 0.021 .
439 52 52 GLU HG3 H 2.147 0.021 .
440 52 52 GLU CA C 53.653 0.115 .
441 52 52 GLU CB C 31.635 0.026 .
442 52 52 GLU N N 127.902 0.034 .
443 54 54 GLY H H 9.310 0.000 .
444 54 54 GLY HA2 H 4.680 0.000 .
445 54 54 GLY HA3 H 4.752 0.000 .
446 55 55 ARG H H 8.808 0.005 .
447 55 55 ARG HA H 4.518 0.005 .
448 55 55 ARG HB2 H 1.779 0.010 .
449 55 55 ARG HB3 H 1.843 0.014 .
450 55 55 ARG HG2 H 2.016 0.000 .
451 55 55 ARG HG3 H 1.756 0.000 .
452 55 55 ARG HD2 H 3.845 0.000 .
453 55 55 ARG HD3 H 3.845 0.000 .
454 55 55 ARG CA C 58.203 0.078 .
455 55 55 ARG CB C 33.244 0.043 .
456 55 55 ARG N N 118.579 0.012 .
457 56 56 GLY H H 7.784 0.002 .
458 56 56 GLY HA2 H 4.432 0.005 .
459 56 56 GLY HA3 H 4.016 0.008 .
460 56 56 GLY CA C 44.341 0.060 .
461 56 56 GLY N N 113.954 0.019 .
462 57 57 GLY H H 8.631 0.001 .
463 57 57 GLY HA2 H 4.042 0.014 .
464 57 57 GLY HA3 H 4.771 0.000 .
465 57 57 GLY CA C 44.903 0.083 .
466 57 57 GLY N N 123.476 0.031 .
467 58 58 LYS H H 8.155 0.006 .
468 58 58 LYS HA H 4.338 0.005 .
469 58 58 LYS HB2 H 1.704 0.008 .
470 58 58 LYS HB3 H 1.094 0.006 .
471 58 58 LYS HG2 H 1.119 0.008 .
472 58 58 LYS HD2 H 1.359 0.012 .
473 58 58 LYS HD3 H 1.293 0.018 .
474 58 58 LYS HE2 H 2.754 0.005 .
475 58 58 LYS HE3 H 2.754 0.005 .
476 58 58 LYS CA C 55.243 0.067 .
477 58 58 LYS CB C 32.503 0.083 .
478 58 58 LYS CG C 25.363 0.024 .
479 58 58 LYS CD C 29.206 0.091 .
480 58 58 LYS CE C 42.000 0.036 .
481 58 58 LYS N N 114.286 0.031 .
482 59 59 GLY H H 7.284 0.003 .
483 59 59 GLY HA2 H 3.822 0.004 .
484 59 59 GLY HA3 H 4.675 0.000 .
485 59 59 GLY CA C 44.348 0.042 .
486 59 59 GLY N N 107.822 0.035 .
487 60 60 PRO HA H 4.869 0.008 .
488 60 60 PRO HB2 H 2.337 0.003 .
489 60 60 PRO HB3 H 1.947 0.015 .
490 60 60 PRO HG2 H 2.327 0.002 .
491 60 60 PRO HG3 H 2.050 0.004 .
492 60 60 PRO HD2 H 3.844 0.011 .
493 60 60 PRO HD3 H 3.683 0.003 .
494 60 60 PRO CA C 63.185 0.031 .
495 60 60 PRO CB C 32.891 0.058 .
496 60 60 PRO CG C 27.381 0.039 .
497 60 60 PRO CD C 49.605 0.030 .
498 61 61 GLN H H 8.814 0.003 .
499 61 61 GLN HA H 5.181 0.005 .
500 61 61 GLN HB3 H 1.477 0.002 .
501 61 61 GLN HE21 H 7.406 0.003 .
502 61 61 GLN HE22 H 6.854 0.001 .
503 61 61 GLN CA C 50.924 0.025 .
504 61 61 GLN CB C 22.667 0.053 .
505 61 61 GLN N N 125.734 0.037 .
506 61 61 GLN NE2 N 110.711 0.023 .
507 62 62 ALA H H 8.976 0.005 .
508 62 62 ALA HA H 5.051 0.003 .
509 62 62 ALA HB H 0.860 0.003 .
510 62 62 ALA CA C 51.065 0.094 .
511 62 62 ALA CB C 20.215 0.050 .
512 62 62 ALA N N 122.339 0.023 .
513 63 63 LYS H H 9.213 0.020 .
514 63 63 LYS HA H 4.616 0.005 .
515 63 63 LYS HB2 H 2.119 0.000 .
516 63 63 LYS HB3 H 2.119 0.000 .
517 63 63 LYS HG2 H 1.524 0.000 .
518 63 63 LYS HG3 H 1.383 0.000 .
519 63 63 LYS HD2 H 1.118 0.000 .
520 63 63 LYS HD3 H 1.118 0.000 .
521 63 63 LYS HE2 H 3.537 0.003 .
522 63 63 LYS HE3 H 3.537 0.003 .
523 63 63 LYS CA C 53.434 0.008 .
524 63 63 LYS N N 108.503 0.020 .
525 64 64 LYS H H 9.294 0.004 .
526 64 64 LYS HA H 4.132 0.006 .
527 64 64 LYS HB2 H 2.763 0.005 .
528 64 64 LYS HB3 H 2.239 0.002 .
529 64 64 LYS HG3 H 1.522 0.008 .
530 64 64 LYS HE2 H 3.532 0.000 .
531 64 64 LYS HE3 H 3.532 0.000 .
532 64 64 LYS CA C 54.661 0.078 .
533 64 64 LYS CB C 38.255 0.031 .
534 64 64 LYS N N 116.634 0.019 .
535 65 65 VAL H H 8.124 0.006 .
536 65 65 VAL HA H 4.648 0.010 .
537 65 65 VAL HB H 1.718 0.004 .
538 65 65 VAL HG2 H 0.590 0.008 .
539 65 65 VAL HG2 H 0.633 0.009 .
540 65 65 VAL CA C 63.462 0.038 .
541 65 65 VAL CB C 31.514 0.040 .
542 65 65 VAL CG1 C 22.590 0.119 .
543 65 65 VAL CG2 C 21.643 0.073 .
544 65 65 VAL N N 118.143 0.019 .
545 66 66 ARG H H 9.062 0.002 .
546 66 66 ARG HA H 4.765 0.003 .
547 66 66 ARG HB2 H 2.148 0.004 .
548 66 66 ARG HG3 H 1.115 0.003 .
549 66 66 ARG CA C 59.673 0.030 .
550 66 66 ARG CB C 31.738 0.066 .
551 66 66 ARG CG C 21.556 0.035 .
552 66 66 ARG N N 120.977 0.020 .
553 67 67 ARG H H 8.651 0.004 .
554 67 67 ARG HA H 4.627 0.003 .
555 67 67 ARG HB2 H 1.815 0.005 .
556 67 67 ARG CA C 59.469 0.058 .
557 67 67 ARG CB C 33.863 0.096 .
558 67 67 ARG N N 119.118 0.015 .
559 68 68 ILE H H 7.969 0.002 .
560 68 68 ILE HA H 4.251 0.006 .
561 68 68 ILE HB H 1.573 0.004 .
562 68 68 ILE HG12 H 1.505 0.006 .
563 68 68 ILE HG13 H 0.855 0.006 .
564 68 68 ILE HG2 H 1.349 0.005 .
565 68 68 ILE HD1 H 0.563 0.000 .
566 68 68 ILE CA C 56.391 0.038 .
567 68 68 ILE CB C 43.585 0.072 .
568 68 68 ILE CG1 C 27.426 0.060 .
569 68 68 ILE N N 131.532 0.024 .
stop_
save_