data_17513
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Towards an atomistic level understanding of the unfolded state of Immunity protein 7 in non-denaturing conditions
;
_BMRB_accession_number 17513
_BMRB_flat_file_name bmr17513.str
_Entry_type original
_Submission_date 2011-03-07
_Accession_date 2011-03-07
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details
;
Destabilising amino acid substitutions (L18A, L19A and L37A) have been
introduced into the sequence of Im7, such that the unfolded state is
predominantly populated at equilbrium in the abscence of denaturant. The
structual properties this variant were studied by NMR in 0 M and 6 M urea to
investigate the conformational preferences of the protein in ambient and
denaturing conditions.
;
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Pashley Clare L. .
2 Morgan Gareth J. .
3 Kalverda Arnout P. .
4 Thompson Gary S. .
5 Radford Sheena E. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
coupling_constants 1
heteronucl_NOE 1
T2_relaxation 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 231
"13C chemical shifts" 472
"15N chemical shifts" 162
"coupling constants" 58
"T2 relaxation values" 60
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-03-08 update BMRB 'update entry citation'
2012-01-30 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Conformational properties of the unfolded state of Im7 in nondenaturing conditions.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 22226836
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Pashley Clare L. .
2 Morgan Gareth J. .
3 Kalverda Arnout P. .
4 Thompson Gary S. .
5 Kleanthous Colin . .
6 Radford Sheena E. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_name_full 'Journal of molecular biology'
_Journal_volume 416
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 300
_Page_last 318
_Year 2012
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Immunity protein 7'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Immunity protein 7' $Molecule_1
stop_
_System_molecular_weight 10717.6621
_System_physical_state unfolded
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Molecule_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Immunity protein 7'
_Molecular_mass 10717.6621
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 94
_Mol_residue_sequence
;
MEHHHHHHELKNSISDYTEA
EFVQAAKEIEKENVAATDDV
LDVALEHFVKITEHPDGTDL
IYYPSDNRDDSPEGIVKEIK
EWRAANGKPGFKQG
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLU 3 HIS 4 HIS 5 HIS
6 HIS 7 HIS 8 HIS 9 GLU 10 LEU
11 LYS 12 ASN 13 SER 14 ILE 15 SER
16 ASP 17 TYR 18 THR 19 GLU 20 ALA
21 GLU 22 PHE 23 VAL 24 GLN 25 ALA
26 ALA 27 LYS 28 GLU 29 ILE 30 GLU
31 LYS 32 GLU 33 ASN 34 VAL 35 ALA
36 ALA 37 THR 38 ASP 39 ASP 40 VAL
41 LEU 42 ASP 43 VAL 44 ALA 45 LEU
46 GLU 47 HIS 48 PHE 49 VAL 50 LYS
51 ILE 52 THR 53 GLU 54 HIS 55 PRO
56 ASP 57 GLY 58 THR 59 ASP 60 LEU
61 ILE 62 TYR 63 TYR 64 PRO 65 SER
66 ASP 67 ASN 68 ARG 69 ASP 70 ASP
71 SER 72 PRO 73 GLU 74 GLY 75 ILE
76 VAL 77 LYS 78 GLU 79 ILE 80 LYS
81 GLU 82 TRP 83 ARG 84 ALA 85 ALA
86 ASN 87 GLY 88 LYS 89 PRO 90 GLY
91 PHE 92 LYS 93 GLN 94 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
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 TmpAcc TmpAcc . . . . .
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Molecule_1 'E. coli' 562 Bacteria . Escherichia coli
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
$Molecule_1 'recombinant technology' 'Escherichia coli' Escherichia coli JM83 pTrc99a
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_0.5mM
_Saveframe_category sample
_Sample_type solution
_Details '50 mM sodium phosphate, 0.2 M sodium sulfate and 1 mM EDTA'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Molecule_1 0.5 mM '[U-13C; U-15N]'
'sodium phosphate' 50 mM 'natural abundance'
'sodium sulfate' 0.2 M 'natural abundance'
EDTA 1 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_urea
_Saveframe_category sample
_Sample_type solution
_Details '6 M urea, 50 mM sodium phosphate, 0.2 M sodium sulfate and 1 mM EDTA'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Molecule_1 0.5 mM '[U-13C; U-15N]'
urea 6 M 'natural abundance'
'sodium phosphate' 50 mM 'natural abundance'
'sodium sulfate' 0.2 M 'natural abundance'
EDTA 1 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CCPNMR_Analysis
_Saveframe_category software
_Name ANALYSIS
_Version 1.0
loop_
_Vendor
_Address
_Electronic_address
CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk
stop_
loop_
_Task
'Spectrum analysis'
'Spectrum display'
stop_
_Details 'The CCPN NMR assignment and data analysis application'
save_
save_nmrPipe
_Saveframe_category software
_Name NMRPipe
_Version any
loop_
_Vendor
_Address
_Electronic_address
'Frank Delagio, Stephan Grzesiek, Guang Zhu, Geerten W. Vuister, John Pfiefer and Ad Bax' 'Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Dieseases, National Institutes of Health, Bethesda, MD 20892, USA' http://spin.niddk.nih.gov/NMRpipe
stop_
loop_
_Task
'spectrum analysis'
'Spectrum processing'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model UnityInova
_Field_strength 500
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model UnityInova
_Field_strength 749
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_CBCA(CO)NH_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $0.5mM
save_
save_2D_1H-15N_HSQC/HMQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC/HMQC'
_Sample_label $0.5mM
save_
save_3D_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $0.5mM
save_
save_HNCACO_(H[N[ca[CO]]])_4
_Saveframe_category NMR_applied_experiment
_Experiment_name 'HNCACO (H[N[ca[CO]]])'
_Sample_label $0.5mM
save_
save_3D_HNCO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $0.5mM
save_
save_3D_HNCACB_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $0.5mM
save_
save_Expt_10_(h[N]_H[N].NOESY)_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 'Expt_10 (h[N]_H[N].NOESY)'
_Sample_label $0.5mM
save_
save_Expt_12_(H{[N]+[HA]})_8
_Saveframe_category NMR_applied_experiment
_Experiment_name 'Expt_12 (H{[N]+[HA]})'
_Sample_label $0.5mM
save_
save_Expt_13_(h[N]_H.NOESY)_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 'Expt_13 (h[N]_H.NOESY)'
_Sample_label $0.5mM
save_
save_2D_1H-15N_HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $urea
save_
save_3D_HNCA_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $urea
save_
save_3D_HNCO_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $urea
save_
save_3D_HNCACO_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACO'
_Sample_label $urea
save_
save_3D_CBCA(CO)NH_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $urea
save_
#######################
# Sample conditions #
#######################
save_Normal
_Saveframe_category sample_conditions
_Details '50 mM sodium phosphate, 0.2 M sodium sulfate and 1 mM EDTA'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.610 . M
pH 7.000 . pH
pressure 1.000 . atm
temperature 283.000 . K
stop_
save_
save_sample_conditions_urea
_Saveframe_category sample_conditions
_Details '6 M urea, 50 mM sodium phosphate, 0.2 M sod sulfate and 1 mM EDTA'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.610 . M
pH 7.000 . pH
pressure 1.000 . atm
temperature 283.000 . 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 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 . 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_0_m_urea_shifts
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D CBCA(CO)NH'
'2D 1H-15N HSQC/HMQC'
'3D HNCA'
'HNCACO (H[N[ca[CO]]])'
'3D HNCO'
'3D HNCACB'
'Expt_10 (h[N]_H[N].NOESY)'
'Expt_12 (H{[N]+[HA]})'
'Expt_13 (h[N]_H.NOESY)'
stop_
loop_
_Sample_label
$0.5mM
stop_
_Sample_conditions_label $Normal
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'Immunity protein 7'
_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 9 9 GLU H H 8.600 0.006 1
2 9 9 GLU HA H 4.236 . 1
3 9 9 GLU C C 176.314 0.01 1
4 9 9 GLU CA C 56.396 0.006 1
5 9 9 GLU CB C 30.117 . 1
6 9 9 GLU N N 122.405 0.058 1
7 10 10 LEU H H 8.442 0.009 1
8 10 10 LEU HA H 4.317 . 1
9 10 10 LEU C C 177.416 0.03 1
10 10 10 LEU CA C 55.123 0.017 1
11 10 10 LEU CB C 42.006 . 1
12 10 10 LEU N N 123.833 0.063 1
13 11 11 LYS H H 8.436 0.011 1
14 11 11 LYS C C 176.308 0.002 1
15 11 11 LYS CA C 56.409 0.032 1
16 11 11 LYS CB C 32.832 . 1
17 11 11 LYS N N 122.340 0.041 1
18 12 12 ASN H H 8.536 0.01 1
19 12 12 ASN HA H 4.710 . 1
20 12 12 ASN C C 175.139 0.005 1
21 12 12 ASN CA C 53.232 0.053 1
22 12 12 ASN CB C 38.820 . 1
23 12 12 ASN N N 119.717 0.101 1
24 13 13 SER H H 8.371 0.012 1
25 13 13 SER HA H 4.457 . 1
26 13 13 SER C C 174.581 0.001 1
27 13 13 SER CA C 58.385 0.039 1
28 13 13 SER CB C 63.684 . 1
29 13 13 SER N N 116.289 0.042 1
30 14 14 ILE H H 8.290 0.011 1
31 14 14 ILE HA H 4.186 . 1
32 14 14 ILE C C 176.454 0.013 1
33 14 14 ILE CA C 61.415 0.024 1
34 14 14 ILE CB C 38.506 . 1
35 14 14 ILE N N 122.450 0.025 1
36 15 15 SER H H 8.376 0.013 1
37 15 15 SER HA H 4.401 . 1
38 15 15 SER C C 174.094 0.007 1
39 15 15 SER CA C 58.468 0.04 1
40 15 15 SER CB C 63.834 . 1
41 15 15 SER N N 119.277 0.057 1
42 16 16 ASP H H 8.305 0.01 1
43 16 16 ASP HA H 4.576 . 1
44 16 16 ASP C C 175.882 0.03 1
45 16 16 ASP CA C 54.351 0.04 1
46 16 16 ASP CB C 41.165 . 1
47 16 16 ASP N N 122.341 0.062 1
48 17 17 TYR H H 8.139 0.013 1
49 17 17 TYR HA H 4.584 . 1
50 17 17 TYR C C 176.090 0.014 1
51 17 17 TYR CA C 58.014 0.012 1
52 17 17 TYR CB C 38.599 . 1
53 17 17 TYR N N 120.742 0.075 1
54 18 18 THR H H 8.195 0.013 1
55 18 18 THR C C 174.391 0.003 1
56 18 18 THR CA C 61.884 0.02 1
57 18 18 THR CB C 70.053 . 1
58 18 18 THR N N 116.751 0.015 1
59 19 19 GLU H H 8.471 0.011 1
60 19 19 GLU HA H 4.178 . 1
61 19 19 GLU C C 176.650 0.007 1
62 19 19 GLU CA C 57.198 0.044 1
63 19 19 GLU CB C 29.929 . 1
64 19 19 GLU N N 123.380 0.106 1
65 20 20 ALA H H 8.343 0.012 1
66 20 20 ALA HA H 4.196 . 1
67 20 20 ALA C C 178.366 0.001 1
68 20 20 ALA CA C 53.224 0.04 1
69 20 20 ALA CB C 19.193 . 1
70 20 20 ALA N N 124.160 0.058 1
71 21 21 GLU H H 8.308 0.011 1
72 21 21 GLU C C 176.804 0.012 1
73 21 21 GLU CA C 57.148 0.03 1
74 21 21 GLU CB C 30.016 . 1
75 21 21 GLU N N 119.592 0.111 1
76 22 22 PHE H H 8.249 0.013 1
77 22 22 PHE HA H 4.507 . 1
78 22 22 PHE C C 175.992 0.004 1
79 22 22 PHE CA C 58.440 0.01 1
80 22 22 PHE CB C 39.055 . 1
81 22 22 PHE N N 121.382 0.085 1
82 23 23 VAL H H 8.062 0.011 1
83 23 23 VAL HA H 3.896 . 1
84 23 23 VAL C C 176.200 0.002 1
85 23 23 VAL CA C 62.967 0.015 1
86 23 23 VAL CB C 32.659 . 1
87 23 23 VAL N N 123.114 0.054 1
88 24 24 GLN H H 8.337 0.015 1
89 24 24 GLN HA H 4.154 . 1
90 24 24 GLN C C 176.068 0.013 1
91 24 24 GLN CA C 56.251 0.014 1
92 24 24 GLN N N 123.761 0.055 1
93 25 25 ALA H H 8.366 0.013 1
94 25 25 ALA HA H 4.214 . 1
95 25 25 ALA C C 177.950 0.012 1
96 25 25 ALA CA C 52.708 . 1
97 25 25 ALA N N 125.474 0.055 1
98 26 26 ALA H H 8.267 0.013 1
99 26 26 ALA HA H 4.194 . 1
100 26 26 ALA C C 178.229 0.004 1
101 26 26 ALA CA C 52.767 0.006 1
102 26 26 ALA CB C 18.807 0.047 1
103 26 26 ALA N N 123.199 0.097 1
104 27 27 LYS H H 8.239 0.014 1
105 27 27 LYS C C 177.036 0.017 1
106 27 27 LYS CA C 56.641 0.04 1
107 27 27 LYS CB C 32.950 . 1
108 27 27 LYS N N 120.463 0.014 1
109 28 28 GLU H H 8.385 0.012 1
110 28 28 GLU C C 176.770 0.001 1
111 28 28 GLU CA C 56.685 0.047 1
112 28 28 GLU CB C 29.939 . 1
113 28 28 GLU N N 122.019 0.079 1
114 29 29 ILE H H 8.169 0.015 1
115 29 29 ILE HA H 4.073 . 1
116 29 29 ILE C C 176.519 0.0 1
117 29 29 ILE CA C 61.447 0.035 1
118 29 29 ILE CB C 38.542 . 1
119 29 29 ILE N N 121.944 0.04 1
120 30 30 GLU H H 8.453 0.014 1
121 30 30 GLU HA H 4.236 . 1
122 30 30 GLU C C 176.606 0.01 1
123 30 30 GLU CA C 56.789 0.005 1
124 30 30 GLU CB C 29.960 . 1
125 30 30 GLU N N 124.928 0.047 1
126 31 31 LYS H H 8.356 0.012 1
127 31 31 LYS HA H 4.245 . 1
128 31 31 LYS C C 176.682 0.03 1
129 31 31 LYS N N 122.536 0.097 1
130 32 32 GLU H H 8.465 0.014 1
131 32 32 GLU HA H 4.227 . 1
132 32 32 GLU C C 176.274 0.019 1
133 32 32 GLU CA C 56.740 0.062 1
134 32 32 GLU CB C 30.177 . 1
135 32 32 GLU N N 121.703 0.079 1
136 33 33 ASN H H 8.571 0.014 1
137 33 33 ASN HA H 4.709 . 1
138 33 33 ASN C C 175.114 0.001 1
139 33 33 ASN CA C 53.145 0.048 1
140 33 33 ASN CB C 38.809 0.079 1
141 33 33 ASN N N 120.342 0.107 1
142 34 34 VAL H H 8.171 0.016 1
143 34 34 VAL HA H 4.083 . 1
144 34 34 VAL C C 175.814 0.0 1
145 34 34 VAL CA C 62.224 0.013 1
146 34 34 VAL CB C 32.657 . 1
147 34 34 VAL N N 121.141 0.042 1
148 35 35 ALA H H 8.451 0.013 1
149 35 35 ALA HA H 4.303 . 1
150 35 35 ALA C C 177.449 0.004 1
151 35 35 ALA CA C 52.331 0.064 1
152 35 35 ALA N N 128.055 0.084 1
153 36 36 ALA H H 8.419 0.014 1
154 36 36 ALA HA H 4.352 . 1
155 36 36 ALA C C 178.028 0.007 1
156 36 36 ALA CB C 19.188 0.021 1
157 36 36 ALA N N 124.143 0.078 1
158 37 37 THR H H 8.211 0.014 1
159 37 37 THR HA H 4.340 . 1
160 37 37 THR C C 174.391 0.005 1
161 37 37 THR CA C 61.473 0.009 1
162 37 37 THR CB C 69.818 . 1
163 37 37 THR N N 113.061 0.039 1
164 38 38 ASP H H 8.381 0.016 1
165 38 38 ASP HA H 4.596 . 1
166 38 38 ASP C C 175.884 0.003 1
167 38 38 ASP CA C 54.327 0.09 1
168 38 38 ASP CB C 41.067 . 1
169 38 38 ASP N N 122.307 0.079 1
170 39 39 ASP H H 8.353 0.015 1
171 39 39 ASP HA H 4.574 . 1
172 39 39 ASP C C 176.185 0.002 1
173 39 39 ASP CA C 54.327 0.04 1
174 39 39 ASP CB C 41.018 . 1
175 39 39 ASP N N 120.978 0.046 1
176 40 40 VAL H H 8.134 0.016 1
177 40 40 VAL HA H 4.045 . 1
178 40 40 VAL C C 176.235 0.025 1
179 40 40 VAL CA C 62.446 0.01 1
180 40 40 VAL N N 120.634 0.065 1
181 41 41 LEU H H 8.376 0.013 1
182 41 41 LEU HA H 4.312 . 1
183 41 41 LEU C C 177.008 0.03 1
184 41 41 LEU CA C 55.036 0.007 1
185 41 41 LEU CB C 42.296 . 1
186 41 41 LEU N N 125.931 0.034 1
187 42 42 ASP H H 8.391 0.0 1
188 42 42 ASP C C 176.393 0.002 1
189 42 42 ASP CA C 54.266 0.015 1
190 42 42 ASP CB C 40.951 . 1
191 42 42 ASP N N 122.219 0.012 1
192 43 43 VAL H H 8.087 0.012 1
193 43 43 VAL HA H 4.042 . 1
194 43 43 VAL C C 176.069 0.002 1
195 43 43 VAL CA C 62.441 0.004 1
196 43 43 VAL CB C 32.342 . 1
197 43 43 VAL N N 120.896 0.079 1
198 44 44 ALA H H 8.404 0.013 1
199 44 44 ALA HA H 4.275 . 1
200 44 44 ALA C C 177.980 0.001 1
201 44 44 ALA CA C 52.648 0.007 1
202 44 44 ALA CB C 18.837 . 1
203 44 44 ALA N N 126.862 0.076 1
204 45 45 LEU H H 8.145 0.01 1
205 45 45 LEU HA H 4.585 . 1
206 45 45 LEU C C 177.601 0.009 1
207 45 45 LEU CA C 55.244 0.059 1
208 45 45 LEU CB C 42.056 . 1
209 45 45 LEU N N 121.119 0.058 1
210 46 46 GLU H H 8.306 0.017 1
211 46 46 GLU HA H 4.133 . 1
212 46 46 GLU C C 176.191 0.004 1
213 46 46 GLU CA C 56.775 0.004 1
214 46 46 GLU CB C 30.033 . 1
215 46 46 GLU N N 120.863 0.055 1
216 47 47 HIS H H 8.307 0.013 1
217 47 47 HIS HA H 4.113 . 1
218 47 47 HIS C C 174.491 0.03 1
219 47 47 HIS N N 119.540 0.103 1
220 48 48 PHE H H 8.214 0.009 1
221 48 48 PHE C C 175.343 0.003 1
222 48 48 PHE CA C 57.883 0.018 1
223 48 48 PHE CB C 39.600 . 1
224 48 48 PHE N N 121.808 0.026 1
225 49 49 VAL H H 8.109 0.011 1
226 49 49 VAL HA H 3.967 . 1
227 49 49 VAL C C 175.297 0.009 1
228 49 49 VAL CA C 62.132 . 1
229 49 49 VAL CB C 32.816 . 1
230 49 49 VAL N N 123.363 0.086 1
231 50 50 LYS H H 8.384 0.017 1
232 50 50 LYS HA H 4.312 . 1
233 50 50 LYS C C 176.389 0.03 1
234 50 50 LYS CA C 56.308 0.04 1
235 50 50 LYS CB C 33.015 0.028 1
236 50 50 LYS N N 125.913 0.018 1
237 51 51 ILE H H 8.415 0.013 1
238 51 51 ILE HA H 4.204 . 1
239 51 51 ILE C C 176.387 0.002 1
240 51 51 ILE CA C 61.066 0.008 1
241 51 51 ILE CB C 38.523 . 1
242 51 51 ILE N N 123.825 0.077 1
243 52 52 THR H H 8.301 0.012 1
244 52 52 THR HA H 4.289 . 1
245 52 52 THR C C 174.052 0.001 1
246 52 52 THR CA C 61.744 0.012 1
247 52 52 THR CB C 69.676 . 1
248 52 52 THR N N 119.105 0.056 1
249 53 53 GLU H H 8.422 0.011 1
250 53 53 GLU HA H 4.191 . 1
251 53 53 GLU C C 175.675 0.011 1
252 53 53 GLU CA C 56.167 0.04 1
253 53 53 GLU CB C 30.386 . 1
254 53 53 GLU N N 123.643 0.053 1
255 54 54 HIS H H 8.598 0.033 1
256 54 54 HIS HA H 4.913 . 1
257 54 54 HIS C C 173.977 0.704 1
258 54 54 HIS CA C 53.823 . 1
259 54 54 HIS N N 120.899 0.047 1
260 55 55 PRO C C 176.860 0.03 1
261 55 55 PRO CA C 63.495 0.04 1
262 55 55 PRO CB C 31.994 . 1
263 56 56 ASP H H 8.806 0.021 1
264 56 56 ASP HA H 4.629 . 1
265 56 56 ASP C C 176.933 0.014 1
266 56 56 ASP CA C 54.352 0.024 1
267 56 56 ASP CB C 41.108 . 1
268 56 56 ASP N N 120.785 0.047 1
269 57 57 GLY H H 8.457 0.028 1
270 57 57 GLY HA2 H 4.022 . 1
271 57 57 GLY C C 174.681 0.009 1
272 57 57 GLY CA C 45.554 0.019 1
273 57 57 GLY N N 109.506 0.046 1
274 58 58 THR H H 8.167 0.01 1
275 58 58 THR HA H 4.312 . 1
276 58 58 THR C C 174.320 0.006 1
277 58 58 THR CA C 62.138 0.02 1
278 58 58 THR CB C 69.859 . 1
279 58 58 THR N N 113.425 0.052 1
280 59 59 ASP H H 8.499 0.013 1
281 59 59 ASP HA H 4.596 . 1
282 59 59 ASP C C 175.862 0.003 1
283 59 59 ASP CA C 54.390 0.024 1
284 59 59 ASP CB C 40.963 . 1
285 59 59 ASP N N 122.467 0.068 1
286 60 60 LEU H H 8.166 0.001 1
287 60 60 LEU HA H 4.258 . 1
288 60 60 LEU C C 176.725 0.0 1
289 60 60 LEU CA C 55.067 0.006 1
290 60 60 LEU N N 122.216 0.048 1
291 61 61 ILE H H 8.236 0.002 1
292 61 61 ILE HA H 4.009 . 1
293 61 61 ILE C C 175.131 0.0 1
294 61 61 ILE CA C 60.734 0.027 1
295 61 61 ILE CB C 38.792 . 1
296 61 61 ILE N N 122.002 0.04 1
297 62 62 TYR H H 8.201 0.01 1
298 62 62 TYR HA H 4.513 . 1
299 62 62 TYR C C 174.410 0.001 1
300 62 62 TYR CA C 57.303 0.009 1
301 62 62 TYR CB C 39.130 . 1
302 62 62 TYR N N 124.775 0.106 1
303 63 63 TYR H H 8.225 0.02 1
304 63 63 TYR HA H 4.711 . 1
305 63 63 TYR C C 173.390 0.03 1
306 63 63 TYR CA C 55.330 0.04 1
307 63 63 TYR N N 124.689 0.066 1
308 64 64 PRO C C 176.902 0.03 1
309 64 64 PRO CA C 63.033 0.023 1
310 64 64 PRO CB C 32.016 . 1
311 65 65 SER H H 8.458 0.013 1
312 65 65 SER HA H 4.416 . 1
313 65 65 SER C C 174.384 0.006 1
314 65 65 SER CA C 58.282 0.074 1
315 65 65 SER CB C 63.748 . 1
316 65 65 SER N N 115.887 0.042 1
317 66 66 ASP H H 8.444 0.013 1
318 66 66 ASP C C 175.857 0.011 1
319 66 66 ASP CA C 54.281 0.034 1
320 66 66 ASP CB C 41.175 . 1
321 66 66 ASP N N 122.287 0.09 1
322 67 67 ASN H H 8.423 0.012 1
323 67 67 ASN HA H 4.682 . 1
324 67 67 ASN C C 175.285 0.008 1
325 67 67 ASN CA C 53.219 0.047 1
326 67 67 ASN CB C 38.681 . 1
327 67 67 ASN N N 119.109 0.041 1
328 68 68 ARG H H 8.399 0.013 1
329 68 68 ARG HA H 4.274 . 1
330 68 68 ARG C C 176.195 0.003 1
331 68 68 ARG CA C 56.400 . 1
332 68 68 ARG N N 121.668 0.089 1
333 69 69 ASP H H 8.467 0.013 1
334 69 69 ASP HA H 4.593 . 1
335 69 69 ASP C C 175.826 0.001 1
336 69 69 ASP CA C 54.365 0.012 1
337 69 69 ASP CB C 40.973 . 1
338 69 69 ASP N N 121.308 0.049 1
339 70 70 ASP H H 8.282 0.012 1
340 70 70 ASP HA H 4.632 . 1
341 70 70 ASP C C 176.045 0.01 1
342 70 70 ASP CA C 53.972 0.045 1
343 70 70 ASP CB C 41.523 0.659 1
344 70 70 ASP N N 120.892 0.076 1
345 71 71 SER H H 8.289 0.012 1
346 71 71 SER HA H 4.700 . 1
347 71 71 SER C C 173.008 0.03 1
348 71 71 SER CA C 56.622 0.04 1
349 71 71 SER N N 117.139 0.039 1
350 72 72 PRO CA C 63.597 0.069 1
351 72 72 PRO CB C 31.864 . 1
352 73 73 GLU H H 8.589 0.012 1
353 73 73 GLU HA H 4.200 . 1
354 73 73 GLU C C 177.250 0.005 1
355 73 73 GLU CA C 57.077 0.007 1
356 73 73 GLU CB C 29.888 . 1
357 73 73 GLU N N 119.919 0.068 1
358 74 74 GLY H H 8.372 0.014 1
359 74 74 GLY C C 174.192 0.003 1
360 74 74 GLY CA C 45.399 0.008 1
361 74 74 GLY N N 109.922 0.028 1
362 75 75 ILE H H 7.983 0.012 1
363 75 75 ILE HA H 4.126 . 1
364 75 75 ILE C C 176.445 0.014 1
365 75 75 ILE CA C 61.239 0.004 1
366 75 75 ILE CB C 38.572 . 1
367 75 75 ILE N N 120.692 0.057 1
368 76 76 VAL H H 8.254 0.011 1
369 76 76 VAL HA H 4.000 . 1
370 76 76 VAL C C 176.334 0.021 1
371 76 76 VAL CA C 62.919 0.011 1
372 76 76 VAL CB C 32.434 . 1
373 76 76 VAL N N 124.961 0.097 1
374 77 77 LYS H H 8.405 0.013 1
375 77 77 LYS HA H 4.252 . 1
376 77 77 LYS C C 176.651 0.03 1
377 77 77 LYS CA C 56.691 0.04 1
378 77 77 LYS N N 125.555 0.068 1
379 78 78 GLU H H 8.345 0.019 1
380 78 78 GLU N N 123.269 0.028 1
381 79 79 ILE C C 175.998 0.03 1
382 80 80 LYS H H 8.347 0.015 1
383 80 80 LYS HA H 4.054 . 1
384 80 80 LYS C C 176.542 0.03 1
385 80 80 LYS N N 123.263 0.04 1
386 81 81 GLU H H 8.469 0.014 1
387 81 81 GLU HA H 4.208 . 1
388 81 81 GLU C C 176.494 0.03 1
389 81 81 GLU CA C 56.819 0.067 1
390 81 81 GLU CB C 30.057 . 1
391 81 81 GLU N N 125.327 0.066 1
392 82 82 TRP H H 8.347 0.015 1
393 82 82 TRP HA H 4.512 . 1
394 82 82 TRP C C 176.582 0.019 1
395 82 82 TRP CA C 58.418 0.044 1
396 82 82 TRP N N 123.256 0.057 1
397 83 83 ARG H H 8.110 0.015 1
398 83 83 ARG C C 175.956 0.03 1
399 83 83 ARG CA C 56.265 0.019 1
400 83 83 ARG CB C 31.041 . 1
401 83 83 ARG N N 122.885 0.024 1
402 84 84 ALA H H 8.098 0.014 1
403 84 84 ALA HA H 4.053 . 1
404 84 84 ALA C C 178.078 0.0 1
405 84 84 ALA CA C 52.816 0.016 1
406 84 84 ALA CB C 18.802 . 1
407 84 84 ALA N N 124.197 0.051 1
408 85 85 ALA H H 8.213 0.034 1
409 85 85 ALA HA H 4.196 . 1
410 85 85 ALA C C 177.499 0.258 1
411 85 85 ALA CA C 52.804 0.04 1
412 85 85 ALA CB C 18.853 . 1
413 85 85 ALA N N 122.626 0.595 1
414 86 86 ASN H H 8.194 0.012 1
415 86 86 ASN C C 175.624 0.03 1
416 86 86 ASN CA C 53.193 0.028 1
417 86 86 ASN CB C 38.610 . 1
418 86 86 ASN N N 116.739 0.02 1
419 87 87 GLY H H 8.218 0.014 1
420 87 87 GLY HA2 H 3.881 . 1
421 87 87 GLY C C 173.674 0.011 1
422 87 87 GLY CA C 45.181 0.027 1
423 87 87 GLY N N 108.621 0.038 1
424 88 88 LYS H H 8.116 0.013 1
425 88 88 LYS HA H 4.578 . 1
426 88 88 LYS C C 174.459 0.03 1
427 88 88 LYS CA C 54.051 0.04 1
428 88 88 LYS N N 121.826 0.056 1
429 89 89 PRO C C 177.494 0.03 1
430 89 89 PRO CA C 63.372 0.04 1
431 89 89 PRO CB C 31.951 . 1
432 90 90 GLY H H 8.570 0.012 1
433 90 90 GLY HA2 H 3.860 . 1
434 90 90 GLY C C 173.740 0.003 1
435 90 90 GLY CA C 44.984 0.013 1
436 90 90 GLY N N 109.640 0.044 1
437 91 91 PHE H H 8.118 0.012 1
438 91 91 PHE HA H 4.561 . 1
439 91 91 PHE C C 175.428 0.001 1
440 91 91 PHE CA C 57.761 0.04 1
441 91 91 PHE CB C 39.774 . 1
442 91 91 PHE N N 120.318 0.054 1
443 92 92 LYS H H 8.312 0.011 1
444 92 92 LYS HA H 4.211 . 1
445 92 92 LYS C C 175.721 0.009 1
446 92 92 LYS CA C 56.031 0.018 1
447 92 92 LYS CB C 33.106 . 1
448 92 92 LYS N N 124.373 0.036 1
449 93 93 GLN H H 8.467 0.012 1
450 93 93 GLN HA H 4.255 . 1
451 93 93 GLN C C 175.315 0.004 1
452 93 93 GLN CA C 55.762 0.069 1
453 93 93 GLN CB C 29.641 . 1
454 93 93 GLN N N 123.044 0.053 1
455 94 94 GLY H H 8.180 0.013 1
456 94 94 GLY HA2 H 3.745 . 1
457 94 94 GLY C C 178.974 0.03 1
458 94 94 GLY CA C 46.051 0.04 1
459 94 94 GLY N N 117.333 0.054 1
stop_
save_
save_6_m_urea_chemical_shifts
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCA'
'3D HNCO'
'3D HNCACO'
'3D CBCA(CO)NH'
stop_
loop_
_Sample_label
$0.5mM
$urea
stop_
_Sample_conditions_label $sample_conditions_urea
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'Immunity protein 7'
_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 9 9 GLU C C 176.217 . 1
2 9 9 GLU CA C 56.283 . 1
3 9 9 GLU CB C 30.468 . 1
4 10 10 LEU H H 8.560 0.002 1
5 10 10 LEU C C 177.321 0.002 1
6 10 10 LEU CA C 54.984 0.003 1
7 10 10 LEU CB C 42.196 0.004 1
8 10 10 LEU N N 124.530 0.054 1
9 11 11 LYS H H 8.610 0.004 1
10 11 11 LYS C C 176.366 0.001 1
11 11 11 LYS CA C 56.310 0.023 1
12 11 11 LYS CB C 33.179 0.06 1
13 11 11 LYS N N 123.132 0.048 1
14 12 12 ASN H H 8.674 0.004 1
15 12 12 ASN C C 175.214 0.001 1
16 12 12 ASN CA C 53.141 0.053 1
17 12 12 ASN CB C 38.982 0.025 1
18 12 12 ASN N N 120.453 0.052 1
19 13 13 SER H H 8.466 0.001 1
20 13 13 SER C C 174.511 0.005 1
21 13 13 SER CA C 58.271 0.024 1
22 13 13 SER CB C 63.827 0.021 1
23 13 13 SER N N 116.681 0.041 1
24 14 14 ILE H H 8.363 0.004 1
25 14 14 ILE C C 176.305 0.044 1
26 14 14 ILE CA C 61.244 0.009 1
27 14 14 ILE CB C 38.828 0.024 1
28 14 14 ILE N N 122.664 0.045 1
29 15 15 SER H H 8.426 0.022 1
30 15 15 SER C C 174.095 . 1
31 15 15 SER CA C 58.286 0.003 1
32 15 15 SER CB C 63.863 0.023 1
33 15 15 SER N N 119.942 0.943 1
34 16 16 ASP H H 8.402 0.003 1
35 16 16 ASP C C 175.840 0.008 1
36 16 16 ASP CA C 54.318 0.015 1
37 16 16 ASP CB C 41.151 0.023 1
38 16 16 ASP N N 122.771 0.046 1
39 17 17 TYR H H 8.238 0.003 1
40 17 17 TYR C C 175.869 0.019 1
41 17 17 TYR CA C 58.083 0.027 1
42 17 17 TYR CB C 38.709 0.037 1
43 17 17 TYR N N 120.918 0.087 1
44 18 18 THR H H 8.180 0.001 1
45 18 18 THR C C 174.154 0.008 1
46 18 18 THR CA C 61.778 0.014 1
47 18 18 THR CB C 69.994 0.052 1
48 18 18 THR N N 117.187 0.038 1
49 19 19 GLU H H 8.451 0.001 1
50 19 19 GLU C C 176.195 0.002 1
51 19 19 GLU CA C 56.506 0.0 1
52 19 19 GLU CB C 30.306 . 1
53 19 19 GLU N N 123.709 0.041 1
54 20 20 ALA H H 8.375 0.001 1
55 20 20 ALA C C 177.680 0.004 1
56 20 20 ALA CA C 52.710 0.004 1
57 20 20 ALA CB C 19.273 0.016 1
58 20 20 ALA N N 125.105 0.036 1
59 21 21 GLU H H 8.420 0.001 1
60 21 21 GLU C C 176.184 0.002 1
61 21 21 GLU CA C 56.726 0.011 1
62 21 21 GLU CB C 30.425 0.005 1
63 21 21 GLU N N 120.243 0.043 1
64 22 22 PHE H H 8.353 0.002 1
65 22 22 PHE C C 175.396 0.002 1
66 22 22 PHE CA C 57.706 . 1
67 22 22 PHE CB C 39.614 . 1
68 22 22 PHE N N 121.780 0.047 1
69 23 23 VAL H H 8.156 0.006 1
70 23 23 VAL C C 175.667 . 1
71 23 23 VAL CA C 62.163 . 1
72 23 23 VAL CB C 32.894 . 1
73 23 23 VAL N N 124.088 0.12 1
74 24 24 GLN H H 8.493 0.001 1
75 24 24 GLN C C 175.577 0.005 1
76 24 24 GLN CA C 55.691 0.023 1
77 24 24 GLN CB C 29.496 0.054 1
78 24 24 GLN N N 125.191 0.046 1
79 25 25 ALA H H 8.510 0.001 1
80 25 25 ALA C C 177.417 0.003 1
81 25 25 ALA CA C 52.341 0.036 1
82 25 25 ALA CB C 19.264 . 1
83 25 25 ALA N N 126.507 0.045 1
84 26 26 ALA H H 8.415 0.008 1
85 26 26 ALA C C 177.812 0.0 1
86 26 26 ALA CA C 52.343 0.042 1
87 26 26 ALA CB C 19.214 0.065 1
88 26 26 ALA N N 123.909 0.15 1
89 27 27 LYS H H 8.430 0.003 1
90 27 27 LYS C C 176.654 0.006 1
91 27 27 LYS CA C 56.356 0.112 1
92 27 27 LYS CB C 33.255 0.106 1
93 27 27 LYS N N 121.358 0.037 1
94 28 28 GLU H H 8.589 0.005 1
95 28 28 GLU C C 176.428 0.002 1
96 28 28 GLU CA C 56.332 0.065 1
97 28 28 GLU CB C 30.425 0.049 1
98 28 28 GLU N N 122.961 0.118 1
99 29 29 ILE H H 8.353 0.002 1
100 29 29 ILE C C 176.237 0.025 1
101 29 29 ILE CA C 61.091 . 1
102 29 29 ILE CB C 38.815 0.028 1
103 29 29 ILE N N 122.634 0.051 1
104 30 30 GLU H H 8.624 0.001 1
105 30 30 GLU C C 176.402 0.005 1
106 30 30 GLU CA C 56.519 . 1
107 30 30 GLU CB C 30.256 0.022 1
108 30 30 GLU N N 125.833 0.042 1
109 31 31 LYS H H 8.508 0.002 1
110 31 31 LYS C C 176.504 0.028 1
111 31 31 LYS CA C 56.501 . 1
112 31 31 LYS CB C 33.332 0.021 1
113 31 31 LYS N N 123.361 0.038 1
114 32 32 GLU H H 8.631 0.002 1
115 32 32 GLU C C 176.171 0.005 1
116 32 32 GLU CA C 56.501 . 1
117 32 32 GLU CB C 30.445 0.046 1
118 32 32 GLU N N 122.322 0.061 1
119 33 33 ASN H H 8.708 0.016 1
120 33 33 ASN C C 175.628 0.548 1
121 33 33 ASN CA C 53.086 0.041 1
122 33 33 ASN CB C 38.757 0.049 1
123 33 33 ASN N N 121.372 0.856 1
124 34 34 VAL H H 8.223 0.002 1
125 34 34 VAL C C 175.719 . 1
126 34 34 VAL CA C 62.046 0.006 1
127 34 34 VAL CB C 32.894 0.0 1
128 34 34 VAL N N 121.134 0.045 1
129 35 35 ALA H H 8.481 0.001 1
130 35 35 ALA C C 177.422 0.001 1
131 35 35 ALA CA C 52.281 . 1
132 35 35 ALA CB C 19.286 0.026 1
133 35 35 ALA N N 128.038 0.049 1
134 36 36 ALA H H 8.432 0.004 1
135 36 36 ALA C C 177.965 0.004 1
136 36 36 ALA CA C 52.491 . 1
137 36 36 ALA CB C 19.221 0.04 1
138 36 36 ALA N N 124.211 0.032 1
139 37 37 THR H H 8.203 0.001 1
140 37 37 THR C C 174.370 0.007 1
141 37 37 THR CA C 61.444 0.01 1
142 37 37 THR CB C 69.822 0.049 1
143 37 37 THR N N 112.705 0.042 1
144 38 38 ASP H H 8.428 0.001 1
145 38 38 ASP C C 175.869 0.005 1
146 38 38 ASP CA C 54.351 0.025 1
147 38 38 ASP CB C 41.216 . 1
148 38 38 ASP N N 122.227 0.041 1
149 39 39 ASP H H 8.377 0.002 1
150 39 39 ASP C C 176.139 0.002 1
151 39 39 ASP CA C 54.384 0.008 1
152 39 39 ASP CB C 41.173 0.025 1
153 39 39 ASP N N 121.017 0.038 1
154 40 40 VAL H H 8.166 0.001 1
155 40 40 VAL C C 176.090 0.01 1
156 40 40 VAL CA C 62.302 0.073 1
157 40 40 VAL CB C 32.631 0.044 1
158 40 40 VAL N N 120.512 0.039 1
159 41 41 LEU H H 8.406 0.003 1
160 41 41 LEU C C 176.962 0.006 1
161 41 41 LEU CA C 54.919 0.042 1
162 41 41 LEU CB C 42.411 0.038 1
163 41 41 LEU N N 125.959 0.05 1
164 42 42 ASP H H 8.469 0.001 1
165 42 42 ASP C C 176.247 0.01 1
166 42 42 ASP CA C 54.212 0.033 1
167 42 42 ASP CB C 41.092 0.007 1
168 42 42 ASP N N 122.300 0.046 1
169 43 43 VAL H H 8.109 0.001 1
170 43 43 VAL C C 175.829 0.002 1
171 43 43 VAL CA C 62.180 0.027 1
172 43 43 VAL CB C 32.825 0.037 1
173 43 43 VAL N N 120.579 0.042 1
174 44 44 ALA H H 8.440 0.001 1
175 44 44 ALA C C 177.737 0.012 1
176 44 44 ALA CA C 52.462 0.0 1
177 44 44 ALA CB C 19.064 0.001 1
178 44 44 ALA N N 127.220 0.051 1
179 45 45 LEU H H 8.210 0.001 1
180 45 45 LEU C C 177.427 0.002 1
181 45 45 LEU CA C 55.070 0.031 1
182 45 45 LEU CB C 42.313 0.026 1
183 45 45 LEU N N 121.698 0.043 1
184 46 46 GLU H H 8.444 0.003 1
185 46 46 GLU C C 176.098 0.003 1
186 46 46 GLU CA C 56.532 . 1
187 46 46 GLU CB C 30.337 0.019 1
188 46 46 GLU N N 121.472 0.043 1
189 47 47 HIS H H 8.506 0.001 1
190 47 47 HIS C C 174.195 0.009 1
191 47 47 HIS CA C 55.415 0.004 1
192 47 47 HIS CB C 29.854 0.097 1
193 47 47 HIS N N 120.018 0.042 1
194 48 48 PHE H H 8.391 0.003 1
195 48 48 PHE C C 175.247 0.005 1
196 48 48 PHE CA C 57.616 0.007 1
197 48 48 PHE CB C 39.802 . 1
198 48 48 PHE N N 122.495 0.046 1
199 49 49 VAL H H 8.286 0.001 1
200 49 49 VAL C C 175.317 0.018 1
201 49 49 VAL CA C 61.939 0.042 1
202 49 49 VAL CB C 33.084 . 1
203 49 49 VAL N N 123.800 0.041 1
204 50 50 LYS H H 8.501 0.002 1
205 50 50 LYS C C 176.277 . 1
206 50 50 LYS CA C 56.214 0.033 1
207 50 50 LYS CB C 33.083 0.155 1
208 50 50 LYS N N 126.704 0.098 1
209 51 51 ILE H H 8.566 0.001 1
210 51 51 ILE CA C 60.935 . 1
211 51 51 ILE CB C 38.696 . 1
212 51 51 ILE N N 124.742 0.059 1
213 52 52 THR H H 8.426 0.003 1
214 52 52 THR C C 174.104 0.009 1
215 52 52 THR CA C 61.505 0.001 1
216 52 52 THR CB C 69.673 0.055 1
217 52 52 THR N N 119.563 0.036 1
218 53 53 GLU H H 8.523 0.004 1
219 53 53 GLU C C 175.786 0.004 1
220 53 53 GLU CB C 30.532 0.01 1
221 53 53 GLU N N 123.958 0.057 1
222 54 54 HIS H H 8.661 0.003 1
223 54 54 HIS C C 172.973 . 1
224 54 54 HIS CB C 29.674 . 1
225 54 54 HIS N N 120.409 0.031 1
226 55 55 PRO C C 176.741 . 1
227 55 55 PRO CA C 63.469 . 1
228 56 56 ASP H H 8.831 0.002 1
229 56 56 ASP C C 176.866 0.036 1
230 56 56 ASP CA C 54.316 . 1
231 56 56 ASP CB C 41.404 0.037 1
232 56 56 ASP N N 121.137 0.044 1
233 57 57 GLY H H 8.454 0.002 1
234 57 57 GLY C C 174.532 0.008 1
235 57 57 GLY CA C 45.516 0.035 1
236 57 57 GLY N N 109.407 0.04 1
237 58 58 THR H H 8.203 0.001 1
238 58 58 THR C C 174.355 . 1
239 58 58 THR CA C 62.046 0.004 1
240 58 58 THR CB C 69.788 0.012 1
241 58 58 THR N N 113.230 0.039 1
242 59 59 ASP H H 8.548 0.001 1
243 59 59 ASP C C 175.882 0.005 1
244 59 59 ASP CA C 54.348 0.06 1
245 59 59 ASP CB C 41.048 0.027 1
246 59 59 ASP N N 122.648 0.045 1
247 60 60 LEU H H 8.236 . 1
248 60 60 LEU C C 176.733 0.003 1
249 60 60 LEU CA C 55.079 0.029 1
250 60 60 LEU CB C 42.156 0.067 1
251 60 60 LEU N N 122.502 0.082 1
252 61 61 ILE H H 8.236 0.002 1
253 61 61 ILE C C 175.297 0.007 1
254 61 61 ILE CA C 60.811 0.001 1
255 61 61 ILE CB C 38.531 0.053 1
256 61 61 ILE N N 122.691 0.04 1
257 62 62 TYR H H 8.342 0.003 1
258 62 62 TYR C C 174.589 0.036 1
259 62 62 TYR CA C 57.307 0.071 1
260 62 62 TYR CB C 39.561 0.018 1
261 62 62 TYR N N 125.395 0.055 1
262 63 63 TYR H H 8.354 0.003 1
263 63 63 TYR C C 173.475 . 1
264 63 63 TYR CA C 55.435 . 1
265 63 63 TYR CB C 39.095 . 1
266 63 63 TYR N N 124.944 0.056 1
267 64 64 PRO C C 176.777 . 1
268 64 64 PRO CA C 63.046 . 1
269 64 64 PRO CB C 32.146 . 1
270 65 65 SER H H 8.518 0.001 1
271 65 65 SER C C 174.347 0.001 1
272 65 65 SER CA C 58.266 0.004 1
273 65 65 SER CB C 63.875 0.003 1
274 65 65 SER N N 116.073 0.038 1
275 66 66 ASP H H 8.512 0.001 1
276 66 66 ASP C C 175.886 . 1
277 66 66 ASP CA C 54.165 0.045 1
278 66 66 ASP CB C 41.265 0.014 1
279 66 66 ASP N N 122.529 0.041 1
280 67 67 ASN H H 8.482 0.001 1
281 67 67 ASN C C 175.390 0.003 1
282 67 67 ASN CA C 53.183 0.103 1
283 67 67 ASN CB C 38.807 0.041 1
284 67 67 ASN N N 119.562 0.035 1
285 68 68 ARG H H 8.477 0.003 1
286 68 68 ARG C C 176.170 0.01 1
287 68 68 ARG CA C 56.443 0.01 1
288 68 68 ARG CB C 30.864 0.044 1
289 68 68 ARG N N 121.929 0.049 1
290 69 69 ASP H H 8.501 0.001 1
291 69 69 ASP C C 175.858 0.009 1
292 69 69 ASP CA C 54.292 0.082 1
293 69 69 ASP CB C 41.144 0.028 1
294 69 69 ASP N N 121.368 0.04 1
295 70 70 ASP H H 8.328 0.001 1
296 70 70 ASP C C 176.036 0.011 1
297 70 70 ASP CA C 53.926 0.032 1
298 70 70 ASP CB C 41.077 0.039 1
299 70 70 ASP N N 121.141 0.039 1
300 71 71 SER H H 8.345 0.002 1
301 71 71 SER C C 172.957 . 1
302 71 71 SER CA C 56.752 . 1
303 71 71 SER CB C 63.118 . 1
304 71 71 SER N N 117.214 0.042 1
305 72 72 PRO CA C 63.487 . 1
306 72 72 PRO CB C 32.025 . 1
307 73 73 GLU H H 8.581 0.001 1
308 73 73 GLU C C 177.044 0.008 1
309 73 73 GLU CA C 56.835 0.034 1
310 73 73 GLU CB C 30.274 0.058 1
311 73 73 GLU N N 120.623 0.043 1
312 74 74 GLY H H 8.397 0.001 1
313 74 74 GLY C C 173.763 0.005 1
314 74 74 GLY CA C 45.200 0.02 1
315 74 74 GLY N N 109.876 0.04 1
316 75 75 ILE H H 8.024 0.001 1
317 75 75 ILE C C 176.227 0.009 1
318 75 75 ILE CA C 60.970 0.003 1
319 75 75 ILE CB C 38.736 0.054 1
320 75 75 ILE N N 120.420 0.038 1
321 76 76 VAL H H 8.415 0.003 1
322 76 76 VAL C C 176.012 0.011 1
323 76 76 VAL CA C 62.293 . 1
324 76 76 VAL CB C 32.649 0.034 1
325 76 76 VAL N N 125.925 0.094 1
326 77 77 LYS H H 8.578 0.004 1
327 77 77 LYS C C 176.230 0.005 1
328 77 77 LYS CA C 56.200 . 1
329 77 77 LYS CB C 33.177 0.038 1
330 77 77 LYS N N 126.840 0.046 1
331 78 78 GLU H H 8.581 0.003 1
332 78 78 GLU C C 176.171 0.02 1
333 78 78 GLU CA C 56.321 0.014 1
334 78 78 GLU CB C 30.423 0.023 1
335 78 78 GLU N N 123.334 0.064 1
336 79 79 ILE H H 8.495 0.004 1
337 79 79 ILE C C 176.152 . 1
338 79 79 ILE CA C 60.955 0.009 1
339 79 79 ILE CB C 38.497 0.029 1
340 79 79 ILE N N 124.073 0.052 1
341 80 80 LYS H H 8.595 0.003 1
342 80 80 LYS C C 176.237 0.002 1
343 80 80 LYS CB C 33.176 . 1
344 80 80 LYS N N 126.847 0.053 1
345 81 81 GLU H H 8.579 0.004 1
346 81 81 GLU C C 175.921 . 1
347 81 81 GLU N N 122.957 0.014 1
348 82 82 TRP H H 8.488 0.003 1
349 82 82 TRP C C 175.996 0.01 1
350 82 82 TRP CA C 57.761 0.004 1
351 82 82 TRP CB C 29.579 . 1
352 82 82 TRP N N 124.030 0.019 1
353 83 83 ARG H H 8.140 0.002 1
354 83 83 ARG C C 175.281 0.005 1
355 83 83 ARG CA C 55.485 . 1
356 83 83 ARG CB C 31.459 0.026 1
357 83 83 ARG N N 124.315 0.054 1
358 84 84 ALA H H 8.237 0.001 1
359 84 84 ALA C C 177.658 . 1
360 84 84 ALA CA C 52.303 0.047 1
361 84 84 ALA CB C 19.135 0.055 1
362 84 84 ALA N N 125.602 0.051 1
363 85 85 ALA H H 8.446 0.002 1
364 85 85 ALA C C 177.581 0.015 1
365 85 85 ALA CA C 52.559 0.027 1
366 85 85 ALA CB C 19.093 0.013 1
367 85 85 ALA N N 123.780 0.07 1
368 86 86 ASN H H 8.402 0.001 1
369 86 86 ASN C C 175.700 0.0 1
370 86 86 ASN CA C 53.026 0.018 1
371 86 86 ASN CB C 38.841 0.047 1
372 86 86 ASN N N 117.620 0.043 1
373 87 87 GLY H H 8.342 0.003 1
374 87 87 GLY C C 173.551 0.005 1
375 87 87 GLY CA C 45.081 0.036 1
376 87 87 GLY N N 109.013 0.046 1
377 88 88 LYS H H 8.255 0.001 1
378 88 88 LYS CA C 54.318 . 1
379 88 88 LYS CB C 32.597 . 1
380 88 88 LYS N N 121.967 0.036 1
381 89 89 PRO C C 177.340 . 1
382 89 89 PRO CA C 63.279 . 1
383 89 89 PRO CB C 32.132 . 1
384 90 90 GLY H H 8.557 0.001 1
385 90 90 GLY C C 173.677 0.015 1
386 90 90 GLY CA C 45.016 0.007 1
387 90 90 GLY N N 109.461 0.039 1
388 91 91 PHE H H 8.213 0.001 1
389 91 91 PHE C C 175.536 0.004 1
390 91 91 PHE CA C 57.721 0.001 1
391 91 91 PHE CB C 39.879 0.001 1
392 91 91 PHE N N 120.498 0.037 1
393 92 92 LYS H H 8.463 0.001 1
394 92 92 LYS C C 175.868 0.005 1
395 92 92 LYS CA C 56.177 0.029 1
396 92 92 LYS CB C 33.295 0.017 1
397 92 92 LYS N N 124.646 0.043 1
398 93 93 GLN H H 8.540 0.001 1
399 93 93 GLN C C 175.389 0.005 1
400 93 93 GLN CA C 55.799 0.007 1
401 93 93 GLN CB C 29.889 0.02 1
402 93 93 GLN N N 123.268 0.037 1
403 94 94 GLY H H 8.250 0.001 1
404 94 94 GLY C C 179.000 . 1
405 94 94 GLY CA C 46.231 . 1
406 94 94 GLY N N 117.336 0.038 1
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constant_list
_Saveframe_category coupling_constants
_Details .
loop_
_Experiment_label
'Expt_12 (H{[N]+[HA]})'
stop_
loop_
_Sample_label
$0.5mM
stop_
_Sample_conditions_label $Normal
_Spectrometer_frequency_1H 500
_Mol_system_component_name 'Immunity protein 7'
_Text_data_format .
_Text_data .
loop_
_Coupling_constant_ID
_Coupling_constant_code
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_name
_Coupling_constant_value
_Coupling_constant_min_value
_Coupling_constant_max_value
_Coupling_constant_value_error
1 2JHNHA 9 GLU H 9 GLU HA 3.43786186757 . . 0.0
2 2JHNHA 10 LEU H 10 LEU HA 3.58489700534 . . 0.0
3 2JHNHA 12 ASN H 12 ASN HA 3.83406490132 . . 0.0
4 2JHNHA 13 SER H 13 SER HA 3.54377349185 . . 0.0
5 2JHNHA 15 SER H 15 SER HA 3.46943328027 . . 0.0
6 2JHNHA 16 ASP H 16 ASP HA 2.81499809638 . . 0.0
7 2JHNHA 17 TYR H 17 TYR HA 2.58097240618 . . 0.0
8 2JHNHA 20 ALA H 20 ALA HA 2.72937068786 . . 0.0
9 2JHNHA 22 PHE H 22 PHE HA 3.26502417122 . . 0.0
10 2JHNHA 23 VAL H 23 VAL HA 3.85130625693 . . 0.0
11 2JHNHA 24 GLN H 24 GLN HA 3.28440395823 . . 0.0
12 2JHNHA 25 ALA H 25 ALA HA 2.95692550035 . . 0.0
13 2JHNHA 26 ALA H 26 ALA HA 3.07943059063 . . 0.0
14 2JHNHA 29 ILE H 29 ILE HA 3.79282750180 . . 0.0
15 2JHNHA 30 GLU H 30 GLU HA 3.31368479731 . . 0.0
16 2JHNHA 32 GLU H 32 GLU HA 3.28018554315 . . 0.0
17 2JHNHA 33 ASN H 33 ASN HA 3.37919098925 . . 0.0
18 2JHNHA 34 VAL H 34 VAL HA 4.24531165066 . . 0.0
19 2JHNHA 35 ALA H 35 ALA HA 3.27897429600 . . 0.0
20 2JHNHA 36 ALA H 36 ALA HA 2.98272266155 . . 0.0
21 2JHNHA 37 THR H 37 THR HA 4.13522410655 . . 0.0
22 2JHNHA 38 ASP H 38 ASP HA 3.35317051908 . . 0.0
23 2JHNHA 39 ASP H 39 ASP HA 3.54444080277 . . 0.0
24 2JHNHA 40 VAL H 40 VAL HA 3.80143522330 . . 0.0
25 2JHNHA 43 VAL H 43 VAL HA 4.15409502685 . . 0.0
26 2JHNHA 44 ALA H 44 ALA HA 3.27757735665 . . 0.0
27 2JHNHA 45 LEU H 45 LEU HA 1.82159281258 . . 0.0
28 2JHNHA 46 GLU H 46 GLU HA 3.12570110558 . . 0.0
29 2JHNHA 47 HIS H 47 HIS HA 3.21532015536 . . 0.0
30 2JHNHA 49 VAL H 49 VAL HA 3.84672313317 . . 0.0
31 2JHNHA 51 ILE H 51 ILE HA 4.18228903654 . . 0.0
32 2JHNHA 52 THR H 52 THR HA 4.96185854840 . . 0.0
33 2JHNHA 53 GLU H 53 GLU HA 4.09951217258 . . 0.0
34 2JHNHA 56 ASP H 56 ASP HA 3.60974928039 . . 0.0
35 2JHNHA 58 THR H 58 THR HA 3.82021770156 . . 0.0
36 2JHNHA 59 ASP H 59 ASP HA 3.56404944291 . . 0.0
37 2JHNHA 60 LEU H 60 LEU HA 3.73859255191 . . 0.0
38 2JHNHA 61 ILE H 61 ILE HA 4.52869818142 . . 0.0
39 2JHNHA 62 TYR H 62 TYR HA 3.96960966949 . . 0.0
40 2JHNHA 63 TYR H 63 TYR HA 4.34077404950 . . 0.0
41 2JHNHA 65 SER H 65 SER HA 3.52550832355 . . 0.0
42 2JHNHA 67 ASN H 67 ASN HA 3.71817633614 . . 0.0
43 2JHNHA 68 ARG H 68 ARG HA 3.97480109389 . . 0.0
44 2JHNHA 69 ASP H 69 ASP HA 4.32323584524 . . 0.0
45 2JHNHA 70 ASP H 70 ASP HA 3.71487128661 . . 0.0
46 2JHNHA 71 SER H 71 SER HA 3.44862913303 . . 0.0
47 2JHNHA 73 GLU H 73 GLU HA 2.94109490177 . . 0.0
48 2JHNHA 75 ILE H 75 ILE HA 3.84375975508 . . 0.0
49 2JHNHA 76 VAL H 76 VAL HA 3.05950666182 . . 0.0
50 2JHNHA 77 LYS H 77 LYS HA 3.13808398726 . . 0.0
51 2JHNHA 80 LYS H 80 LYS HA 2.90871997633 . . 0.0
52 2JHNHA 81 GLU H 81 GLU HA 3.28558029912 . . 0.0
53 2JHNHA 82 TRP H 82 TRP HA 2.92659625615 . . 0.0
54 2JHNHA 84 ALA H 84 ALA HA 3.00107287857 . . 0.0
55 2JHNHA 85 ALA H 85 ALA HA 3.36873977628 . . 0.0
56 2JHNHA 88 LYS H 88 LYS HA 4.32919784999 . . 0.0
57 2JHNHA 91 PHE H 91 PHE HA 4.17099551967 . . 0.0
58 2JHNHA 93 GLN H 93 GLN HA 4.54149374709 . . 0.0
stop_
save_
save_T2
_Saveframe_category T2_relaxation
_Details .
loop_
_Sample_label
$0.5mM
stop_
_Sample_conditions_label $Normal
_Spectrometer_frequency_1H 500
_T2_coherence_type SQ
_T2_value_units s-1
_Mol_system_component_name 'Immunity protein 7'
_Text_data_format .
_Text_data .
loop_
_T2_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T2_value
_T2_value_error
_Rex_value
_Rex_error
1 9 GLU N 4.200 0.0914 . .
2 10 LEU N 4.301 0.0626 . .
3 12 ASN N 4.570 0.1270 . .
4 13 SER N 4.820 0.1280 . .
5 14 ILE N 5.138 0.0708 . .
6 15 SER N 7.343 0.1650 . .
7 19 GLU N 5.531 0.1020 . .
8 20 ALA N 7.492 0.1160 . .
9 22 PHE N 5.885 0.0933 . .
10 23 VAL N 7.181 0.1300 . .
11 24 GLN N 9.243 0.2020 . .
12 26 ALA N 6.548 0.1060 . .
13 27 LYS N 6.329 0.1050 . .
14 29 ILE N 5.885 0.0994 . .
15 30 GLU N 6.893 0.1280 . .
16 32 GLU N 6.014 0.0624 . .
17 33 ASN N 4.698 0.0887 . .
18 35 ALA N 4.293 0.0706 . .
19 36 ALA N 3.671 0.0588 . .
20 37 THR N 3.684 0.0649 . .
21 39 ASP N 3.802 0.0486 . .
22 42 ASP N 4.973 0.0461 . .
23 43 VAL N 4.477 0.0599 . .
24 44 ALA N 5.419 0.0827 . .
25 45 LEU N 3.916 0.1020 . .
26 46 GLU N 5.819 0.0700 . .
27 48 PHE N 6.701 0.1560 . .
28 49 VAL N 7.679 0.1690 . .
29 50 LYS N 6.721 0.0610 . .
30 53 GLU N 7.267 0.1330 . .
31 54 HIS N 5.848 0.1490 . .
32 56 ASP N 5.739 0.1240 . .
33 57 GLY N 4.651 0.1080 . .
34 58 THR N 5.243 0.1000 . .
35 59 ASP N 5.357 0.0767 . .
36 60 LEU N 5.386 0.0830 . .
37 61 ILE N 6.121 0.1190 . .
38 62 TYR N 6.672 0.1070 . .
39 65 SER N 5.615 0.1300 . .
40 66 ASP N 6.514 0.1560 . .
41 67 ASN N 4.951 0.0971 . .
42 68 ARG N 5.080 0.1030 . .
43 69 ASP N 4.996 0.0799 . .
44 71 SER N 4.008 0.0667 . .
45 73 GLU N 7.161 0.1690 . .
46 74 GLY N 4.595 0.0986 . .
47 75 ILE N 6.269 0.1510 . .
48 76 VAL N 10.72 0.3320 . .
49 81 GLU N 10.08 0.3810 . .
50 82 TRP N 6.307 0.0748 . .
51 83 ARG N 8.990 0.3980 . .
52 84 ALA N 7.931 0.2470 . .
53 86 ASN N 6.205 0.1060 . .
54 87 GLY N 4.168 0.1700 . .
55 88 LYS N 5.118 0.1020 . .
56 90 GLY N 3.695 0.1260 . .
57 91 PHE N 3.861 0.0792 . .
58 92 LYS N 3.471 0.0804 . .
59 93 GLN N 3.033 0.0782 . .
60 94 GLY N 1.542 0.0308 . .
stop_
save_
save_heteronuclear_noe_list_1
_Saveframe_category heteronuclear_NOE
_Details .
loop_
_Experiment_label
'Expt_10 (h[N]_H[N].NOESY)'
'Expt_13 (h[N]_H.NOESY)'
stop_
loop_
_Sample_label
.
.
stop_
_Sample_conditions_label $Normal
_Spectrometer_frequency_1H 500
_Mol_system_component_name 'Immunity protein 7'
_Atom_one_atom_name H
_Atom_two_atom_name N
_Heteronuclear_NOE_value_type peak_height
_NOE_reference_value 1
_NOE_reference_description 'NOE not referenced'
_Text_data_format .
_Text_data .
loop_
_Residue_seq_code
_Residue_label
_Heteronuclear_NOE_value
_Heteronuclear_NOE_value_error
36 ALA -0.22797936603900 0.0243747969279
92 LYS -0.26498974390200 0.0377406621782
32 GLU -0.00561393682872 0.0218597035809
61 ILE 0.07480885140120 0.0376620836098
90 GLY 0.04994773746290 0.0391791756485
48 PHE 0.06872896265570 0.0395492090752
23 VAL 0.10319493457100 0.0412181057785
43 VAL -0.04609518277560 0.0247199667777
45 LEU 0.05260694322870 0.0251172246936
26 ALA 0.13021467500700 0.0309626573189
37 THR -0.24047963309800 0.0272430620899
73 GLU 0.21926602826900 0.0469805301007
66 ASP 0.07867041913370 0.0162696505041
94 GLY -0.96084752767900 0.0274356349387
34 VAL -0.08521065084390 0.0249214312457
24 GLN 0.00744635436559 0.0476026776653
10 LEU 0.01159518456120 0.0254731837184
19 GLU 0.13983727493400 0.0353129634428
33 ASN -0.01343859362200 0.0307395703058
87 GLY -0.01880302580540 0.0550971697879
44 ALA -0.03391797357150 0.0277365347260
93 GLN -0.74575659193400 0.0445458821825
27 LYS 0.04249265469480 0.0349703017071
88 LYS 0.01512851993810 0.0362784028424
49 VAL 0.10300330995000 0.0524141716192
59 ASP 0.16836363734900 0.0312103646657
67 ASN 0.03474613087810 0.0322578350861
29 ILE 0.07506635249320 0.0408542563077
75 ILE 0.12372420734000 0.0507079204320
84 ALA 0.14141035972700 0.0519953976069
68 ARG 0.07196116946420 0.0337558401019
81 GLU 0.22005430051900 0.0772944873795
69 ASP 0.02367133015730 0.0293828168392
85 ALA 0.29481339810500 0.0530421770820
35 ALA -0.27764461882700 0.0247840089932
15 SER -0.03529729063770 0.0369052493628
56 ASP 0.02343678669410 0.0338049602253
31 LYS 0.02027646993990 0.0363653190296
77 LYS 0.06686024348190 0.0842234104817
76 VAL 0.15505832866300 0.0881621734780
57 GLY 0.01768306706400 0.0330291466515
46 GLU 0.04763729683400 0.0263123753942
14 ILE 0.10333219288000 0.0252332562778
30 GLU -0.01908449015370 0.0394819438850
25 ALA -0.06015499114640 0.0369081160971
53 GLU -0.00196169018408 0.0359249124454
39 ASP -0.10004948464600 0.0225627927301
9 GLU 0.21053126586100 0.0320605193976
52 THR -0.03183451611270 0.0473905269594
70 ASP 0.14737154890800 0.0266242982247
40 VAL 0.00551087620242 0.0180180003272
51 ILE 0.09787342922210 0.0400926891248
91 PHE -0.14526160140500 0.0335359383291
22 PHE 0.16229736593900 0.0330982537765
58 THR 0.21821932160500 0.0321425639172
13 SER 0.02023353605240 0.0385835234483
74 GLY 0.05207427237640 0.0317071674086
60 LEU 0.18962604619400 0.0292570574885
20 ALA 0.20318988750800 0.0316452916230
71 SER 0.06111057522920 0.0247552143197
12 ASN 0.09218416550360 0.0391992280315
65 SER 0.19157791341800 0.0356694487849
stop_
save_