data_15045
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR SOLUTION STRUCTURE OF A MINIMAL TRANSMEMBRANE BETA-BARREL PLATFORM PROTEIN
;
_BMRB_accession_number 15045
_BMRB_flat_file_name bmr15045.str
_Entry_type original
_Submission_date 2006-11-20
_Accession_date 2006-11-20
_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 Johansson Maria U. .
2 Alioth Simon . .
3 Hu Kaifeng . .
4 Walser Reto . .
5 Koebnik Ralf . .
6 Pervushin Konstantin . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 110
"13C chemical shifts" 308
"15N chemical shifts" 110
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-05-21 original author .
stop_
_Original_release_date 2007-05-21
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
A Minimal Transmembrane Beta-Barrel Platform Protein
Studied by NMR
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 17260943
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Johansson Maria U. .
2 Alioth Simon . .
3 Hu Kaifeng . .
4 Walser Reto . .
5 Koebnik Ralf . .
6 Pervushin Konstantin . .
stop_
_Journal_abbreviation Biochemistry
_Journal_volume 46
_Journal_issue 5
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1128
_Page_last 1140
_Year 2007
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'BBP+EF in DHPC micelles'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'BBP+EF in DHPC micelles' $BBP+EF
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic ?
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_BBP+EF
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common BBP+EF
_Molecular_mass 17206.318
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 156
_Mol_residue_sequence
;
MPKDNTWYTGAKLGWSQYSR
ENQLGAGAFGGYQVNPYVGF
EMGYDWLGRMPRKAQGVQLT
AKLGYPKLGTDDLDIYTRLG
GMVWRADTSDKDGNGYISAA
EASVSPVFAGGVEYVIRRRI
TPEIATRLEYQWTNNASDNG
MLSLGVSYRFGQGEAA
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 PRO 3 LYS 4 ASP 5 ASN
6 THR 7 TRP 8 TYR 9 THR 10 GLY
11 ALA 12 LYS 13 LEU 14 GLY 15 TRP
16 SER 17 GLN 18 TYR 19 SER 20 ARG
21 GLU 22 ASN 23 GLN 24 LEU 25 GLY
26 ALA 27 GLY 28 ALA 29 PHE 30 GLY
31 GLY 32 TYR 33 GLN 34 VAL 35 ASN
36 PRO 37 TYR 38 VAL 39 GLY 40 PHE
41 GLU 42 MET 43 GLY 44 TYR 45 ASP
46 TRP 47 LEU 48 GLY 49 ARG 50 MET
51 PRO 52 ARG 53 LYS 54 ALA 55 GLN
56 GLY 57 VAL 58 GLN 59 LEU 60 THR
61 ALA 62 LYS 63 LEU 64 GLY 65 TYR
66 PRO 67 LYS 68 LEU 69 GLY 70 THR
71 ASP 72 ASP 73 LEU 74 ASP 75 ILE
76 TYR 77 THR 78 ARG 79 LEU 80 GLY
81 GLY 82 MET 83 VAL 84 TRP 85 ARG
86 ALA 87 ASP 88 THR 89 SER 90 ASP
91 LYS 92 ASP 93 GLY 94 ASN 95 GLY
96 TYR 97 ILE 98 SER 99 ALA 100 ALA
101 GLU 102 ALA 103 SER 104 VAL 105 SER
106 PRO 107 VAL 108 PHE 109 ALA 110 GLY
111 GLY 112 VAL 113 GLU 114 TYR 115 VAL
116 ILE 117 ARG 118 ARG 119 ARG 120 ILE
121 THR 122 PRO 123 GLU 124 ILE 125 ALA
126 THR 127 ARG 128 LEU 129 GLU 130 TYR
131 GLN 132 TRP 133 THR 134 ASN 135 ASN
136 ALA 137 SER 138 ASP 139 ASN 140 GLY
141 MET 142 LEU 143 SER 144 LEU 145 GLY
146 VAL 147 SER 148 TYR 149 ARG 150 PHE
151 GLY 152 GLN 153 GLY 154 GLU 155 ALA
156 ALA
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-05-12
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
PDB 2JMM "Nmr Solution Structure Of A Minimal Transmembrane Beta- Barrel Platform Protein" 100.00 156 100.00 100.00 1.73e-108
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$BBP+EF '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
$BBP+EF 'recombinant technology' . Escherichia coli . pET-3b
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
$BBP+EF 1 mM '[U-100% 13C; U-100% 15N; 80% 2H]'
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_GROMACS
_Saveframe_category software
_Name GROMACS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Lindahl, Hess and van der Spoel' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
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_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 900
_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_3D_HNCA_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HNCACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HNCO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HN(CA)CO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_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-15N_NOESY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 20 . mM
pH 6 . pH
pressure 1 . atm
temperature 303 . 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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCA'
'3D HN(CO)CA'
'3D HNCACB'
'3D HNCO'
'3D HN(CA)CO'
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 'BBP+EF in DHPC micelles'
_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 4 4 ASP H H 8.23 . 1
2 4 4 ASP C C 175.1 . 1
3 4 4 ASP CA C 53.7 . 1
4 4 4 ASP CB C 40.5 . 1
5 4 4 ASP N N 119.6 . 1
6 5 5 ASN H H 8.02 . 1
7 5 5 ASN C C 174.2 . 1
8 5 5 ASN CA C 53.7 . 1
9 5 5 ASN CB C 37.2 . 1
10 5 5 ASN N N 117.7 . 1
11 6 6 THR H H 7.38 . 1
12 6 6 THR CA C 60.6 . 1
13 6 6 THR CB C 71.1 . 1
14 6 6 THR N N 110.9 . 1
15 7 7 TRP H H 8.58 . 1
16 7 7 TRP C C 175.0 . 1
17 7 7 TRP CA C 55.68 . 1
18 7 7 TRP CB C 31.5 . 1
19 7 7 TRP N N 123.1 . 1
20 8 8 TYR H H 8.76 . 1
21 8 8 TYR C C 174.0 . 1
22 8 8 TYR CA C 55.5 . 1
23 8 8 TYR CB C 40.7 . 1
24 8 8 TYR N N 117.1 . 1
25 9 9 THR H H 8.82 . 1
26 9 9 THR C C 172.4 . 1
27 9 9 THR CA C 59.4 . 1
28 9 9 THR CB C 71.3 . 1
29 9 9 THR N N 112.8 . 1
30 10 10 GLY H H 8.55 . 1
31 10 10 GLY C C 170.4 . 1
32 10 10 GLY CA C 45.7 . 1
33 10 10 GLY N N 112.0 . 1
34 11 11 ALA H H 8.17 . 1
35 11 11 ALA C C 174.6 . 1
36 11 11 ALA CA C 49.8 . 1
37 11 11 ALA CB C 22.2 . 1
38 11 11 ALA N N 118.8 . 1
39 12 12 LYS H H 8.99 . 1
40 12 12 LYS C C 172.9 . 1
41 12 12 LYS CA C 53.9 . 1
42 12 12 LYS CB C 36.3 . 1
43 12 12 LYS N N 116.3 . 1
44 13 13 LEU H H 8.68 . 1
45 13 13 LEU C C 175.2 . 1
46 13 13 LEU CA C 53.1 . 1
47 13 13 LEU CB C 45.4 . 1
48 13 13 LEU N N 120.2 . 1
49 14 14 GLY H H 8.69 . 1
50 14 14 GLY C C 170.9 . 1
51 14 14 GLY CA C 44.9 . 1
52 14 14 GLY N N 108.8 . 1
53 15 15 TRP H H 8.92 . 1
54 15 15 TRP C C 174.3 . 1
55 15 15 TRP CA C 55.3 . 1
56 15 15 TRP CB C 31.5 . 1
57 15 15 TRP N N 122.0 . 1
58 16 16 SER H H 8.74 . 1
59 16 16 SER CA C 56.3 . 1
60 16 16 SER CB C 65.5 . 1
61 16 16 SER N N 120.8 . 1
62 27 27 GLY H H 8.25 . 1
63 27 27 GLY CA C 46.3 . 1
64 27 27 GLY N N 104.6 . 1
65 28 28 ALA H H 9.15 . 1
66 28 28 ALA C C 176.3 . 1
67 28 28 ALA CA C 49.6 . 1
68 28 28 ALA CB C 22.3 . 1
69 28 28 ALA N N 120.4 . 1
70 29 29 PHE H H 8.54 . 1
71 29 29 PHE C C 173.3 . 1
72 29 29 PHE CA C 55.7 . 1
73 29 29 PHE CB C 41.5 . 1
74 29 29 PHE N N 119.3 . 1
75 30 30 GLY H H 9.07 . 1
76 30 30 GLY C C 170.5 . 1
77 30 30 GLY CA C 45.1 . 1
78 30 30 GLY N N 106.9 . 1
79 31 31 GLY H H 8.29 . 1
80 31 31 GLY C C 169.6 . 1
81 31 31 GLY CA C 45.8 . 1
82 31 31 GLY N N 109.4 . 1
83 32 32 TYR H H 8.47 . 1
84 32 32 TYR C C 173.4 . 1
85 32 32 TYR CA C 55.4 . 1
86 32 32 TYR CB C 41.8 . 1
87 32 32 TYR N N 118.0 . 1
88 33 33 GLN H H 8.76 . 1
89 33 33 GLN C C 174.2 . 1
90 33 33 GLN CA C 53.9 . 1
91 33 33 GLN CB C 28.0 . 1
92 33 33 GLN N N 129.0 . 1
93 34 34 VAL H H 8.54 . 1
94 34 34 VAL CA C 64.5 . 1
95 34 34 VAL CB C 31.8 . 1
96 34 34 VAL N N 127.8 . 1
97 35 35 ASN H H 8.18 . 1
98 35 35 ASN C C 172.6 . 1
99 35 35 ASN CA C 51.4 . 1
100 35 35 ASN CB C 37.3 . 1
101 35 35 ASN N N 117.0 . 1
102 36 36 PRO C C 175.3 . 1
103 36 36 PRO CA C 65.2 . 1
104 36 36 PRO CB C 30.5 . 1
105 37 37 TYR H H 7.99 . 1
106 37 37 TYR C C 175.3 . 1
107 37 37 TYR CA C 57.0 . 1
108 37 37 TYR CB C 39.1 . 1
109 37 37 TYR N N 112.7 . 1
110 38 38 VAL H H 7.37 . 1
111 38 38 VAL C C 173.4 . 1
112 38 38 VAL CA C 60.5 . 1
113 38 38 VAL CB C 34.3 . 1
114 38 38 VAL N N 117.9 . 1
115 39 39 GLY H H 8.76 . 1
116 39 39 GLY C C 170.7 . 1
117 39 39 GLY CA C 43.7 . 1
118 39 39 GLY N N 115.1 . 1
119 40 40 PHE H H 8.72 . 1
120 40 40 PHE C C 173.1 . 1
121 40 40 PHE CA C 56.2 . 1
122 40 40 PHE CB C 42.1 . 1
123 40 40 PHE N N 118.2 . 1
124 41 41 GLU H H 9.17 . 1
125 41 41 GLU C C 174.2 . 1
126 41 41 GLU CA C 54.8 . 1
127 41 41 GLU CB C 33.8 . 1
128 41 41 GLU N N 121.9 . 1
129 42 42 MET H H 9.45 . 1
130 42 42 MET C C 174.1 . 1
131 42 42 MET CA C 53.1 . 1
132 42 42 MET CB C 35.9 . 1
133 42 42 MET N N 125.6 . 1
134 43 43 GLY H H 8.88 . 1
135 43 43 GLY C C 170.8 . 1
136 43 43 GLY CA C 44.3 . 1
137 43 43 GLY N N 110.0 . 1
138 44 44 TYR H H 8.89 . 1
139 44 44 TYR C C 172.9 . 1
140 44 44 TYR CA C 55.5 . 1
141 44 44 TYR CB C 41.4 . 1
142 44 44 TYR N N 123.6 . 1
143 45 45 ASP H H 8.65 . 1
144 45 45 ASP C C 173.4 . 1
145 45 45 ASP CA C 52.7 . 1
146 45 45 ASP CB C 43.7 . 1
147 45 45 ASP N N 126.6 . 1
148 46 46 TRP H H 8.96 . 1
149 46 46 TRP C C 173.6 . 1
150 46 46 TRP CA C 56.2 . 1
151 46 46 TRP N N 119.9 . 1
152 47 47 LEU H H 8.13 . 1
153 47 47 LEU C C 176.5 . 1
154 47 47 LEU CA C 54.0 . 1
155 47 47 LEU CB C 40.5 . 1
156 47 47 LEU N N 120.4 . 1
157 48 48 GLY H H 8.27 . 1
158 48 48 GLY C C 173.8 . 1
159 48 48 GLY CA C 44.8 . 1
160 48 48 GLY N N 109.2 . 1
161 56 56 GLY H H 8.86 . 1
162 56 56 GLY C C 171.2 . 1
163 56 56 GLY CA C 45.2 . 1
164 56 56 GLY N N 107.6 . 1
165 57 57 VAL H H 8.92 . 1
166 57 57 VAL C C 173.5 . 1
167 57 57 VAL CA C 59.1 . 1
168 57 57 VAL CB C 33.8 . 1
169 57 57 VAL N N 119.9 . 1
170 58 58 GLN H H 9.32 . 1
171 58 58 GLN C C 174.0 . 1
172 58 58 GLN CA C 52.1 . 1
173 58 58 GLN CB C 33.1 . 1
174 58 58 GLN N N 122.2 . 1
175 59 59 LEU H H 8.47 . 1
176 59 59 LEU C C 175.0 . 1
177 59 59 LEU CA C 53.6 . 1
178 59 59 LEU CB C 44.3 . 1
179 59 59 LEU N N 123.9 . 1
180 60 60 THR H H 9.06 . 1
181 60 60 THR C C 173.1 . 1
182 60 60 THR CA C 58.8 . 1
183 60 60 THR CB C 73.1 . 1
184 60 60 THR N N 112.7 . 1
185 61 61 ALA H H 8.65 . 1
186 61 61 ALA C C 175.0 . 1
187 61 61 ALA CA C 49.7 . 1
188 61 61 ALA CB C 18.9 . 1
189 61 61 ALA N N 121.3 . 1
190 62 62 LYS H H 8.86 . 1
191 62 62 LYS C C 174.7 . 1
192 62 62 LYS CA C 54.0 . 1
193 62 62 LYS CB C 32.5 . 1
194 62 62 LYS N N 125.0 . 1
195 63 63 LEU H H 9.22 . 1
196 63 63 LEU C C 175.1 . 1
197 63 63 LEU CA C 52.4 . 1
198 63 63 LEU CB C 42.3 . 1
199 63 63 LEU N N 131.6 . 1
200 64 64 GLY H H 8.98 . 1
201 64 64 GLY C C 171.1 . 1
202 64 64 GLY CA C 44.3 . 1
203 64 64 GLY N N 111.5 . 1
204 65 65 TYR H H 8.20 . 1
205 65 65 TYR C C 174.0 . 1
206 65 65 TYR CA C 54.4 . 1
207 65 65 TYR CB C 39.3 . 1
208 65 65 TYR N N 116.7 . 1
209 70 70 THR H H 8.21 . 1
210 70 70 THR C C 174.1 . 1
211 70 70 THR CA C 59.8 . 1
212 70 70 THR CB C 69.9 . 1
213 70 70 THR N N 113.4 . 1
214 71 71 ASP H H 8.39 . 1
215 71 71 ASP C C 176.3 . 1
216 71 71 ASP CA C 55.2 . 1
217 71 71 ASP CB C 40.2 . 1
218 71 71 ASP N N 120.9 . 1
219 72 72 ASP H H 8.04 . 1
220 72 72 ASP C C 173.7 . 1
221 72 72 ASP CA C 54.2 . 1
222 72 72 ASP CB C 40.8 . 1
223 72 72 ASP N N 116.7 . 1
224 73 73 LEU H H 7.53 . 1
225 73 73 LEU C C 174.1 . 1
226 73 73 LEU CA C 53.7 . 1
227 73 73 LEU CB C 44.0 . 1
228 73 73 LEU N N 121.9 . 1
229 74 74 ASP H H 9.11 . 1
230 74 74 ASP C C 174.8 . 1
231 74 74 ASP CA C 52.5 . 1
232 74 74 ASP CB C 42.8 . 1
233 74 74 ASP N N 126.2 . 1
234 75 75 ILE H H 8.47 . 1
235 75 75 ILE C C 174.5 . 1
236 75 75 ILE CA C 59.5 . 1
237 75 75 ILE CB C 38.1 . 1
238 75 75 ILE N N 123.4 . 1
239 76 76 TYR H H 8.60 . 1
240 76 76 TYR C C 172.9 . 1
241 76 76 TYR CA C 56.0 . 1
242 76 76 TYR CB C 41.4 . 1
243 76 76 TYR N N 123.1 . 1
244 77 77 THR H H 9.08 . 1
245 77 77 THR C C 174.1 . 1
246 77 77 THR CA C 58.4 . 1
247 77 77 THR CB C 71.9 . 1
248 77 77 THR N N 110.5 . 1
249 78 78 ARG H H 8.94 . 1
250 78 78 ARG C C 174.9 . 1
251 78 78 ARG CA C 54.0 . 1
252 78 78 ARG CB C 32.2 . 1
253 78 78 ARG N N 120.8 . 1
254 79 79 LEU H H 8.44 . 1
255 79 79 LEU CA C 53.7 . 1
256 79 79 LEU CB C 44.6 . 1
257 79 79 LEU N N 118.4 . 1
258 80 80 GLY H H 8.11 . 1
259 80 80 GLY C C 171.2 . 1
260 80 80 GLY CA C 46.1 . 1
261 80 80 GLY N N 109.4 . 1
262 81 81 GLY H H 8.33 . 1
263 81 81 GLY C C 169.6 . 1
264 81 81 GLY CA C 43.7 . 1
265 81 81 GLY N N 110.3 . 1
266 82 82 MET H H 9.08 . 1
267 82 82 MET C C 173.9 . 1
268 82 82 MET CA C 53.2 . 1
269 82 82 MET CB C 36.6 . 1
270 82 82 MET N N 121.3 . 1
271 83 83 VAL H H 9.11 . 1
272 83 83 VAL C C 174.1 . 1
273 83 83 VAL CA C 59.2 . 1
274 83 83 VAL CB C 32.3 . 1
275 83 83 VAL N N 127.0 . 1
276 84 84 TRP H H 9.00 . 1
277 84 84 TRP C C 173.8 . 1
278 84 84 TRP CA C 54.6 . 1
279 84 84 TRP CB C 32.5 . 1
280 84 84 TRP N N 125.3 . 1
281 87 87 ASP H H 8.44 . 1
282 87 87 ASP C C 176.3 . 1
283 87 87 ASP CA C 53.7 . 1
284 87 87 ASP CB C 41.3 . 1
285 87 87 ASP N N 120.7 . 1
286 88 88 THR H H 8.24 . 1
287 88 88 THR C C 174.4 . 1
288 88 88 THR CA C 60.7 . 1
289 88 88 THR CB C 69.3 . 1
290 88 88 THR N N 114.7 . 1
291 89 89 SER H H 8.38 . 1
292 89 89 SER C C 174.2 . 1
293 89 89 SER CA C 58.1 . 1
294 89 89 SER CB C 63.3 . 1
295 89 89 SER N N 118.4 . 1
296 90 90 ASP H H 8.39 . 1
297 90 90 ASP C C 176.0 . 1
298 90 90 ASP CA C 53.9 . 1
299 90 90 ASP CB C 40.2 . 1
300 90 90 ASP N N 122.6 . 1
301 91 91 LYS H H 8.07 . 1
302 91 91 LYS C C 176.1 . 1
303 91 91 LYS CA C 55.7 . 1
304 91 91 LYS CB C 32.0 . 1
305 91 91 LYS N N 121.0 . 1
306 92 92 ASP H H 8.19 . 1
307 92 92 ASP C C 176.3 . 1
308 92 92 ASP CA C 54.1 . 1
309 92 92 ASP CB C 40.5 . 1
310 92 92 ASP N N 121.4 . 1
311 93 93 GLY H H 8.14 . 1
312 93 93 GLY C C 174.3 . 1
313 93 93 GLY CA C 45.2 . 1
314 93 93 GLY N N 109.2 . 1
315 94 94 ASN H H 8.33 . 1
316 94 94 ASN C C 175.5 . 1
317 94 94 ASN CA C 52.9 . 1
318 94 94 ASN CB C 38.3 . 1
319 94 94 ASN N N 119.1 . 1
320 95 95 GLY H H 8.33 . 1
321 95 95 GLY C C 173.6 . 1
322 95 95 GLY CA C 44.9 . 1
323 95 95 GLY N N 109.3 . 1
324 96 96 TYR H H 8.10 . 1
325 96 96 TYR C C 175.7 . 1
326 96 96 TYR CA C 57.6 . 1
327 96 96 TYR CB C 37.8 . 1
328 96 96 TYR N N 120.4 . 1
329 97 97 ILE H H 7.99 . 1
330 97 97 ILE C C 175.6 . 1
331 97 97 ILE CA C 60.4 . 1
332 97 97 ILE CB C 37.7 . 1
333 97 97 ILE N N 122.6 . 1
334 98 98 SER H H 8.17 . 1
335 98 98 SER C C 174.3 . 1
336 98 98 SER CA C 57.5 . 1
337 98 98 SER CB C 63.2 . 1
338 98 98 SER N N 119.9 . 1
339 99 99 ALA H H 8.30 . 1
340 99 99 ALA C C 177.1 . 1
341 99 99 ALA CA C 52.1 . 1
342 99 99 ALA CB C 18.1 . 1
343 99 99 ALA N N 126.5 . 1
344 100 100 ALA H H 8.07 . 1
345 100 100 ALA C C 177.4 . 1
346 100 100 ALA CA C 52.0 . 1
347 100 100 ALA CB C 18.3 . 1
348 100 100 ALA N N 122.8 . 1
349 101 101 GLU H H 8.06 . 1
350 101 101 GLU C C 175.4 . 1
351 101 101 GLU CA C 55.4 . 1
352 101 101 GLU CB C 29.6 . 1
353 101 101 GLU N N 119.5 . 1
354 102 102 ALA H H 8.16 . 1
355 102 102 ALA C C 176.3 . 1
356 102 102 ALA CA C 51.1 . 1
357 102 102 ALA CB C 19.0 . 1
358 102 102 ALA N N 124.7 . 1
359 103 103 SER H H 8.15 . 1
360 103 103 SER C C 171.9 . 1
361 103 103 SER CA C 57.0 . 1
362 103 103 SER CB C 64.5 . 1
363 103 103 SER N N 116.5 . 1
364 107 107 VAL H H 7.59 . 1
365 107 107 VAL C C 170.3 . 1
366 107 107 VAL CA C 59.2 . 1
367 107 107 VAL CB C 33.9 . 1
368 107 107 VAL N N 120.4 . 1
369 108 108 PHE H H 7.94 . 1
370 108 108 PHE C C 173.6 . 1
371 108 108 PHE CA C 53.9 . 1
372 108 108 PHE CB C 41.5 . 1
373 108 108 PHE N N 123.6 . 1
374 109 109 ALA H H 8.57 . 1
375 109 109 ALA C C 176.6 . 1
376 109 109 ALA CA C 50.3 . 1
377 109 109 ALA CB C 21.9 . 1
378 109 109 ALA N N 121.2 . 1
379 110 110 GLY H H 8.78 . 1
380 110 110 GLY C C 170.9 . 1
381 110 110 GLY CA C 43.9 . 1
382 110 110 GLY N N 107.1 . 1
383 111 111 GLY H H 8.03 . 1
384 111 111 GLY C C 170.0 . 1
385 111 111 GLY CA C 45.5 . 1
386 111 111 GLY N N 110.3 . 1
387 112 112 VAL H H 8.48 . 1
388 112 112 VAL C C 174.6 . 1
389 112 112 VAL CA C 57.6 . 1
390 112 112 VAL CB C 34.4 . 1
391 112 112 VAL N N 111.7 . 1
392 113 113 GLU H H 9.13 . 1
393 113 113 GLU C C 174.3 . 1
394 113 113 GLU CA C 54.1 . 1
395 113 113 GLU CB C 32.8 . 1
396 113 113 GLU N N 123.0 . 1
397 114 114 TYR H H 9.04 . 1
398 114 114 TYR C C 174.5 . 1
399 114 114 TYR CA C 54.7 . 1
400 114 114 TYR CB C 41.6 . 1
401 114 114 TYR N N 126.4 . 1
402 115 115 VAL H H 8.31 . 1
403 115 115 VAL C C 174.2 . 1
404 115 115 VAL CA C 62.9 . 1
405 115 115 VAL CB C 33.7 . 1
406 115 115 VAL N N 129.9 . 1
407 124 124 ILE H H 7.27 . 1
408 124 124 ILE C C 174.2 . 1
409 124 124 ILE CA C 59.4 . 1
410 124 124 ILE CB C 39.3 . 1
411 124 124 ILE N N 117.9 . 1
412 125 125 ALA H H 9.10 . 1
413 125 125 ALA C C 176.4 . 1
414 125 125 ALA CA C 49.1 . 1
415 125 125 ALA CB C 21.3 . 1
416 125 125 ALA N N 129.1 . 1
417 126 126 THR H H 9.18 . 1
418 126 126 THR C C 172.7 . 1
419 126 126 THR CA C 59.8 . 1
420 126 126 THR CB C 70.1 . 1
421 126 126 THR N N 115.5 . 1
422 127 127 ARG H H 8.82 . 1
423 127 127 ARG C C 173.7 . 1
424 127 127 ARG CA C 53.4 . 1
425 127 127 ARG CB C 33.6 . 1
426 127 127 ARG N N 124.4 . 1
427 128 128 LEU H H 8.69 . 1
428 128 128 LEU C C 174.1 . 1
429 128 128 LEU CA C 53.4 . 1
430 128 128 LEU CB C 44.1 . 1
431 128 128 LEU N N 127.8 . 1
432 129 129 GLU H H 8.75 . 1
433 129 129 GLU C C 173.0 . 1
434 129 129 GLU CA C 54.2 . 1
435 129 129 GLU CB C 33.9 . 1
436 129 129 GLU N N 123.4 . 1
437 130 130 TYR H H 8.93 . 1
438 130 130 TYR C C 173.0 . 1
439 130 130 TYR CA C 55.8 . 1
440 130 130 TYR CB C 41.0 . 1
441 130 130 TYR N N 125.9 . 1
442 131 131 GLN H H 8.53 . 1
443 131 131 GLN C C 173.4 . 1
444 131 131 GLN CA C 53.1 . 1
445 131 131 GLN CB C 33.9 . 1
446 131 131 GLN N N 128.1 . 1
447 132 132 TRP H H 9.42 . 1
448 132 132 TRP C C 173.1 . 1
449 132 132 TRP CA C 57.3 . 1
450 132 132 TRP CB C 31.6 . 1
451 132 132 TRP N N 127.7 . 1
452 141 141 MET H H 8.45 . 1
453 141 141 MET C C 174.0 . 1
454 141 141 MET CA C 53.8 . 1
455 141 141 MET CB C 36.1 . 1
456 141 141 MET N N 119.8 . 1
457 142 142 LEU H H 8.67 . 1
458 142 142 LEU C C 175.2 . 1
459 142 142 LEU CA C 52.9 . 1
460 142 142 LEU CB C 43.8 . 1
461 142 142 LEU N N 131.2 . 1
462 143 143 SER H H 9.58 . 1
463 143 143 SER C C 171.3 . 1
464 143 143 SER CA C 56.5 . 1
465 143 143 SER CB C 66.4 . 1
466 143 143 SER N N 119.3 . 1
467 144 144 LEU H H 8.70 . 1
468 144 144 LEU C C 175.2 . 1
469 144 144 LEU CA C 52.5 . 1
470 144 144 LEU CB C 45.0 . 1
471 144 144 LEU N N 123.0 . 1
472 145 145 GLY H H 9.42 . 1
473 145 145 GLY C C 172.0 . 1
474 145 145 GLY CA C 43.9 . 1
475 145 145 GLY N N 111.0 . 1
476 146 146 VAL H H 8.88 . 1
477 146 146 VAL C C 172.8 . 1
478 146 146 VAL CA C 59.3 . 1
479 146 146 VAL CB C 34.5 . 1
480 146 146 VAL N N 119.0 . 1
481 147 147 SER H H 9.04 . 1
482 147 147 SER C C 172.6 . 1
483 147 147 SER CA C 55.7 . 1
484 147 147 SER CB C 66.1 . 1
485 147 147 SER N N 117.9 . 1
486 148 148 TYR H H 8.58 . 1
487 148 148 TYR C C 175.0 . 1
488 148 148 TYR CA C 55.2 . 1
489 148 148 TYR CB C 41.4 . 1
490 148 148 TYR N N 123.1 . 1
491 149 149 ARG H H 8.68 . 1
492 149 149 ARG C C 175.3 . 1
493 149 149 ARG CA C 54.3 . 1
494 149 149 ARG CB C 31.3 . 1
495 149 149 ARG N N 120.9 . 1
496 150 150 PHE H H 9.03 . 1
497 150 150 PHE C C 175.2 . 1
498 150 150 PHE CA C 57.1 . 1
499 150 150 PHE CB C 39.6 . 1
500 150 150 PHE N N 123.8 . 1
501 151 151 GLY H H 8.49 . 1
502 151 151 GLY C C 174.0 . 1
503 151 151 GLY CA C 44.5 . 1
504 151 151 GLY N N 109.4 . 1
505 152 152 GLN H H 8.55 . 1
506 152 152 GLN C C 176.6 . 1
507 152 152 GLN CA C 55.6 . 1
508 152 152 GLN CB C 28.7 . 1
509 152 152 GLN N N 120.4 . 1
510 153 153 GLY H H 8.54 . 1
511 153 153 GLY C C 173.9 . 1
512 153 153 GLY CA C 44.7 . 1
513 153 153 GLY N N 110.9 . 1
514 154 154 GLU H H 8.24 . 1
515 154 154 GLU C C 175.9 . 1
516 154 154 GLU CA C 55.8 . 1
517 154 154 GLU CB C 29.4 . 1
518 154 154 GLU N N 121.1 . 1
519 155 155 ALA H H 8.24 . 1
520 155 155 ALA C C 176.0 . 1
521 155 155 ALA CA C 51.7 . 1
522 155 155 ALA CB C 18.2 . 1
523 155 155 ALA N N 125.7 . 1
524 156 156 ALA H H 7.77 . 1
525 156 156 ALA C C 182.0 . 1
526 156 156 ALA CA C 53.1 . 1
527 156 156 ALA CB C 19.2 . 1
528 156 156 ALA N N 129.5 . 1
stop_
save_