data_27147
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 13C and 15N chemical shift assignments for the repetitive domain of E. australis major ampullate spidroin 1
;
_BMRB_accession_number 27147
_BMRB_flat_file_name bmr27147.str
_Entry_type original
_Submission_date 2017-06-19
_Accession_date 2017-06-19
_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 Otikovs Martins . .
2 Andersson Marlene . .
3 Jia Quipin . .
4 Nordling Kerstin . .
5 Meng Qing . .
6 Andreas Loren B. .
7 Pintacuda Guido . .
8 Johansson Jan . .
9 Rising Anna . .
10 Jaudzems Kristaps . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 92
"13C chemical shifts" 246
"15N chemical shifts" 92
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-11-16 original BMRB .
stop_
_Original_release_date 2017-06-19
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Degree of Biomimicry of Artificial Spider Silk Spinning Assessed by NMR Spectroscopy.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 28791761
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Otikovs Martins . .
2 Andersson Marlene . .
3 Jia Qiupin . .
4 Nordling Kerstin . .
5 Meng Qing . .
6 Andreas Loren B. .
7 Pintacuda Guido . .
8 Johansson Jan . .
9 Rising Anna . .
10 Jaudzems Kristaps . .
stop_
_Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.'
_Journal_name_full 'Angewandte Chemie (International ed. in English)'
_Journal_volume 56
_Journal_issue 41
_Journal_ISSN 1521-3773
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 12571
_Page_last 12575
_Year 2017
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name NT-2Rep-CT
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Dimer of NT-2Rep-CT' $NT-2Rep-CT
stop_
_System_molecular_weight 66557
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details
;
NT and two repeat regions (2Rep) from E. australis major ampullate spidroin 1, and a CT from A. ventricosus minor ampullate spidroin
;
save_
########################
# Monomeric polymers #
########################
save_NT-2Rep-CT
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common NT-2Rep-CT
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 346
_Mol_residue_sequence
;
MGHHHHHHMSHTTPWTNPGL
AENFMNSFMQGLSSMPGFTA
SQLDDMSTIAQSMVQSIQSL
AAQGRTSPNKLQALNMAFAS
SMAEIAASEEGGGSLSTKTS
SIASAMSNAFLQTTGVVNQP
FINEITQLVSMFAQAGMNDV
SAGNSGRGQGGYGQGSGGNA
AAAAAAAAAAAAAAGQGGQG
GYGRQSQGAGSAAAAAAAAA
AAAAAGSGQGGYGGQGQGGY
GQSGNSVTSGGYGYGTSAAA
GAGVAAGSYAGAVNRLSSAE
AASRVSSNIAAIASGGASAL
PSVISNIYSGVVASGVSSNE
ALIQALLELLSALVHVLSSA
SIGNVSSVGVDSTLNVVQDS
VGQYVG
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 MET 2 2 GLY 3 3 HIS 4 4 HIS 5 5 HIS
6 6 HIS 7 7 HIS 8 8 HIS 9 9 MET 10 10 SER
11 11 HIS 12 12 THR 13 13 THR 14 14 PRO 15 15 TRP
16 16 THR 17 17 ASN 18 18 PRO 19 19 GLY 20 20 LEU
21 21 ALA 22 22 GLU 23 23 ASN 24 24 PHE 25 25 MET
26 26 ASN 27 27 SER 28 28 PHE 29 29 MET 30 30 GLN
31 31 GLY 32 32 LEU 33 33 SER 34 34 SER 35 35 MET
36 36 PRO 37 37 GLY 38 38 PHE 39 39 THR 40 40 ALA
41 41 SER 42 42 GLN 43 43 LEU 44 44 ASP 45 45 ASP
46 46 MET 47 47 SER 48 48 THR 49 49 ILE 50 50 ALA
51 51 GLN 52 52 SER 53 53 MET 54 54 VAL 55 55 GLN
56 56 SER 57 57 ILE 58 58 GLN 59 59 SER 60 60 LEU
61 61 ALA 62 62 ALA 63 63 GLN 64 64 GLY 65 65 ARG
66 66 THR 67 67 SER 68 68 PRO 69 69 ASN 70 70 LYS
71 71 LEU 72 72 GLN 73 73 ALA 74 74 LEU 75 75 ASN
76 76 MET 77 77 ALA 78 78 PHE 79 79 ALA 80 80 SER
81 81 SER 82 82 MET 83 83 ALA 84 84 GLU 85 85 ILE
86 86 ALA 87 87 ALA 88 88 SER 89 89 GLU 90 90 GLU
91 91 GLY 92 92 GLY 93 93 GLY 94 94 SER 95 95 LEU
96 96 SER 97 97 THR 98 98 LYS 99 99 THR 100 100 SER
101 101 SER 102 102 ILE 103 103 ALA 104 104 SER 105 105 ALA
106 106 MET 107 107 SER 108 108 ASN 109 109 ALA 110 110 PHE
111 111 LEU 112 112 GLN 113 113 THR 114 114 THR 115 115 GLY
116 116 VAL 117 117 VAL 118 118 ASN 119 119 GLN 120 120 PRO
121 121 PHE 122 122 ILE 123 123 ASN 124 124 GLU 125 125 ILE
126 126 THR 127 127 GLN 128 128 LEU 129 129 VAL 130 130 SER
131 131 MET 132 132 PHE 133 133 ALA 134 134 GLN 135 135 ALA
136 136 GLY 137 137 MET 138 138 ASN 139 139 ASP 140 140 VAL
141 141 SER 142 142 ALA 143 143 GLY 144 144 ASN 145 145 SER
146 146 GLY 147 147 ARG 148 148 GLY 149 149 GLN 150 150 GLY
151 151 GLY 152 152 TYR 153 153 GLY 154 154 GLN 155 155 GLY
156 156 SER 157 157 GLY 158 158 GLY 159 159 ASN 160 160 ALA
161 161 ALA 162 162 ALA 163 163 ALA 164 164 ALA 165 165 ALA
166 166 ALA 167 167 ALA 168 168 ALA 169 169 ALA 170 170 ALA
171 171 ALA 172 172 ALA 173 173 ALA 174 174 ALA 175 175 GLY
176 176 GLN 177 177 GLY 178 178 GLY 179 179 GLN 180 180 GLY
181 181 GLY 182 182 TYR 183 183 GLY 184 184 ARG 185 185 GLN
186 186 SER 187 187 GLN 188 188 GLY 189 189 ALA 190 190 GLY
191 191 SER 192 192 ALA 193 193 ALA 194 194 ALA 195 195 ALA
196 196 ALA 197 197 ALA 198 198 ALA 199 199 ALA 200 200 ALA
201 201 ALA 202 202 ALA 203 203 ALA 204 204 ALA 205 205 ALA
206 206 GLY 207 207 SER 208 208 GLY 209 209 GLN 210 210 GLY
211 211 GLY 212 212 TYR 213 213 GLY 214 214 GLY 215 215 GLN
216 216 GLY 217 217 GLN 218 218 GLY 219 219 GLY 220 220 TYR
221 221 GLY 222 222 GLN 223 223 SER 224 224 GLY 225 225 ASN
226 226 SER 227 227 VAL 228 228 THR 229 229 SER 230 230 GLY
231 231 GLY 232 232 TYR 233 233 GLY 234 234 TYR 235 235 GLY
236 236 THR 237 237 SER 238 238 ALA 239 239 ALA 240 240 ALA
241 241 GLY 242 242 ALA 243 243 GLY 244 244 VAL 245 245 ALA
246 246 ALA 247 247 GLY 248 248 SER 249 249 TYR 250 250 ALA
251 251 GLY 252 252 ALA 253 253 VAL 254 254 ASN 255 255 ARG
256 256 LEU 257 257 SER 258 258 SER 259 259 ALA 260 260 GLU
261 261 ALA 262 262 ALA 263 263 SER 264 264 ARG 265 265 VAL
266 266 SER 267 267 SER 268 268 ASN 269 269 ILE 270 270 ALA
271 271 ALA 272 272 ILE 273 273 ALA 274 274 SER 275 275 GLY
276 276 GLY 277 277 ALA 278 278 SER 279 279 ALA 280 280 LEU
281 281 PRO 282 282 SER 283 283 VAL 284 284 ILE 285 285 SER
286 286 ASN 287 287 ILE 288 288 TYR 289 289 SER 290 290 GLY
291 291 VAL 292 292 VAL 293 293 ALA 294 294 SER 295 295 GLY
296 296 VAL 297 297 SER 298 298 SER 299 299 ASN 300 300 GLU
301 301 ALA 302 302 LEU 303 303 ILE 304 304 GLN 305 305 ALA
306 306 LEU 307 307 LEU 308 308 GLU 309 309 LEU 310 310 LEU
311 311 SER 312 312 ALA 313 313 LEU 314 314 VAL 315 315 HIS
316 316 VAL 317 317 LEU 318 318 SER 319 319 SER 320 320 ALA
321 321 SER 322 322 ILE 323 323 GLY 324 324 ASN 325 325 VAL
326 326 SER 327 327 SER 328 328 VAL 329 329 GLY 330 330 VAL
331 331 ASP 332 332 SER 333 333 THR 334 334 LEU 335 335 ASN
336 336 VAL 337 337 VAL 338 338 GLN 339 339 ASP 340 340 SER
341 341 VAL 342 342 GLY 343 343 GLN 344 344 TYR 345 345 VAL
346 346 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$NT-2Rep-CT . . . . . .
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
$NT-2Rep-CT 'recombinant technology' . Escherichia coli . pT7
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
$NT-2Rep-CT 0.4 mM '[U-99% 13C; U-99% 15N]'
H2O 95 '% v/v' 'natural abundance'
D2O 5 '% v/v' [U-2H]
'sodium chloride' 20 mM 'natural abundance'
'sodium phosphate' 20 mM 'natural abundance'
'sodium azide' 0.02 '% w/v' 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_VNMRJ
_Saveframe_category software
_Name VNMRJ
_Version 2.1b
loop_
_Vendor
_Address
_Electronic_address
Varian . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_CARA
_Saveframe_category software
_Name CARA
_Version 1.9.0
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 3.2
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_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_HN(CA)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)NH'
_Sample_label $sample_1
save_
save_3D_HN(CO)N_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)N'
_Sample_label $sample_1
save_
save_3D_HNHA_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.0585 . M
pH 6.7 . 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
water C 13 protons ppm 4.77 internal indirect . . . 0.251449530
water H 1 protons ppm 4.77 internal direct . . . 1
water N 15 protons ppm 4.77 internal indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D CBCA(CO)NH'
'3D HNCO'
'3D HNCA'
'3D 1H-15N NOESY'
'3D HN(CA)CO'
'3D HN(CA)NH'
'3D HN(CO)N'
'3D HNHA'
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 'Dimer of NT-2Rep-CT'
_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
1 141 141 SER H H 8.360 0.020 1
2 141 141 SER C C 174.650 0.3 1
3 141 141 SER CA C 58.960 0.3 1
4 141 141 SER CB C 63.800 0.3 1
5 141 141 SER N N 118.400 0.3 1
6 142 142 ALA H H 8.190 0.020 1
7 142 142 ALA C C 178.280 0.3 1
8 142 142 ALA CA C 52.970 0.3 1
9 142 142 ALA CB C 19.080 0.3 1
10 142 142 ALA N N 125.400 0.3 1
11 143 143 GLY H H 8.250 0.020 1
12 143 143 GLY C C 174.210 0.3 1
13 143 143 GLY CA C 45.590 0.3 1
14 143 143 GLY N N 107.240 0.3 1
15 144 144 ASN H H 8.260 0.020 1
16 144 144 ASN C C 175.510 0.3 1
17 144 144 ASN CA C 53.280 0.3 1
18 144 144 ASN CB C 38.910 0.3 1
19 144 144 ASN N N 118.700 0.3 1
20 145 145 SER H H 8.340 0.020 1
21 145 145 SER C C 175.080 0.3 1
22 145 145 SER CA C 58.990 0.3 1
23 145 145 SER CB C 63.830 0.3 1
24 145 145 SER N N 115.930 0.3 1
25 146 146 GLY H H 8.430 0.020 1
26 146 146 GLY C C 174.240 0.3 1
27 146 146 GLY CA C 45.480 0.3 1
28 146 146 GLY N N 110.470 0.3 1
29 147 147 ARG H H 8.140 0.020 1
30 147 147 ARG C C 176.880 0.3 1
31 147 147 ARG CA C 56.370 0.3 1
32 147 147 ARG CB C 30.780 0.3 1
33 147 147 ARG N N 120.230 0.3 1
34 148 148 GLY H H 8.480 0.020 1
35 148 148 GLY C C 174.200 0.3 1
36 148 148 GLY CA C 45.480 0.3 1
37 148 148 GLY N N 109.800 0.3 1
38 149 149 GLN H H 8.280 0.020 1
39 149 149 GLN C C 176.490 0.3 1
40 149 149 GLN CA C 56.030 0.3 1
41 149 149 GLN CB C 29.250 0.3 1
42 149 149 GLN N N 119.680 0.3 1
43 150 150 GLY H H 8.480 0.020 1
44 150 150 GLY C C 174.380 0.3 1
45 150 150 GLY CA C 45.410 0.3 1
46 150 150 GLY N N 109.850 0.3 1
47 151 151 GLY H H 8.170 0.020 1
48 151 151 GLY C C 173.950 0.3 1
49 151 151 GLY CA C 45.170 0.3 1
50 151 151 GLY N N 108.390 0.3 1
51 152 152 TYR H H 8.120 0.020 1
52 152 152 TYR C C 176.530 0.3 1
53 152 152 TYR CA C 58.300 0.3 1
54 152 152 TYR CB C 38.720 0.3 1
55 152 152 TYR N N 119.960 0.3 1
56 153 153 GLY H H 8.410 0.020 1
57 153 153 GLY C C 174.190 0.3 1
58 153 153 GLY CA C 45.410 0.3 1
59 153 153 GLY N N 110.760 0.3 1
60 154 154 GLN H H 8.260 0.020 1
61 154 154 GLN C C 176.530 0.3 1
62 154 154 GLN CA C 56.040 0.3 1
63 154 154 GLN CB C 29.320 0.3 1
64 154 154 GLN N N 119.790 0.3 1
65 155 155 GLY H H 8.520 0.020 1
66 155 155 GLY C C 174.270 0.3 1
67 155 155 GLY CA C 45.350 0.3 1
68 155 155 GLY N N 110.170 0.3 1
69 156 156 SER H H 8.310 0.020 1
70 156 156 SER C C 175.170 0.3 1
71 156 156 SER CA C 58.640 0.3 1
72 156 156 SER CB C 63.900 0.3 1
73 156 156 SER N N 115.690 0.3 1
74 157 157 GLY H H 8.550 0.020 1
75 157 157 GLY C C 174.830 0.3 1
76 157 157 GLY CA C 45.480 0.3 1
77 157 157 GLY N N 110.760 0.3 1
78 158 158 GLY H H 8.290 0.020 1
79 158 158 GLY C C 174.190 0.3 1
80 158 158 GLY CA C 45.410 0.3 1
81 158 158 GLY N N 108.700 0.3 1
82 159 159 ASN H H 8.330 0.020 1
83 159 159 ASN C C 175.820 0.3 1
84 159 159 ASN CA C 53.670 0.3 1
85 159 159 ASN CB C 38.650 0.3 1
86 159 159 ASN N N 119.200 0.3 1
87 160 160 ALA H H 8.440 0.020 1
88 160 160 ALA C C 179.150 0.3 1
89 160 160 ALA CA C 54.360 0.3 1
90 160 160 ALA CB C 18.550 0.3 1
91 160 160 ALA N N 125.020 0.3 1
92 161 161 ALA H H 8.250 0.020 1
93 161 161 ALA C C 179.500 0.3 1
94 161 161 ALA CA C 54.260 0.3 1
95 161 161 ALA CB C 18.290 0.3 1
96 161 161 ALA N N 122.350 0.3 1
97 162 162 ALA H H 8.080 0.020 1
98 162 162 ALA C C 179.650 0.3 1
99 162 162 ALA CA C 54.150 0.3 1
100 162 162 ALA CB C 18.250 0.3 1
101 162 162 ALA N N 122.580 0.3 1
102 163 163 ALA H H 8.110 0.020 1
103 163 163 ALA C C 179.680 0.3 1
104 163 163 ALA CA C 54.260 0.3 1
105 163 163 ALA CB C 18.160 0.3 1
106 163 163 ALA N N 122.480 0.3 1
107 164 164 ALA H H 8.070 0.020 1
108 164 164 ALA C C 179.590 0.3 1
109 164 164 ALA CA C 54.220 0.3 1
110 164 164 ALA CB C 18.230 0.3 1
111 164 164 ALA N N 122.340 0.3 1
112 165 165 ALA H H 8.120 0.020 1
113 165 165 ALA C C 179.820 0.3 1
114 165 165 ALA CA C 54.200 0.3 1
115 165 165 ALA CB C 18.170 0.3 1
116 165 165 ALA N N 122.440 0.3 1
117 166 166 ALA C C 179.882 0.3 1
118 166 166 ALA CA C 54.246 0.3 1
119 166 166 ALA CB C 18.183 0.3 1
120 167 167 ALA H H 8.080 0.020 1
121 167 167 ALA C C 179.920 0.3 1
122 167 167 ALA CA C 54.240 0.3 1
123 167 167 ALA CB C 18.150 0.3 1
124 167 167 ALA N N 122.400 0.3 1
125 168 168 ALA H H 8.060 0.020 1
126 168 168 ALA C C 179.700 0.3 1
127 168 168 ALA CA C 54.230 0.3 1
128 168 168 ALA CB C 18.190 0.3 1
129 168 168 ALA N N 122.200 0.3 1
130 169 169 ALA H H 8.010 0.020 1
131 169 169 ALA C C 179.580 0.3 1
132 169 169 ALA CA C 54.090 0.3 1
133 169 169 ALA CB C 18.230 0.3 1
134 169 169 ALA N N 121.980 0.3 1
135 170 170 ALA H H 7.980 0.020 1
136 170 170 ALA C C 179.370 0.3 1
137 170 170 ALA CA C 53.960 0.3 1
138 170 170 ALA CB C 18.320 0.3 1
139 170 170 ALA N N 121.740 0.3 1
140 171 171 ALA H H 7.930 0.020 1
141 171 171 ALA C C 179.120 0.3 1
142 171 171 ALA CB C 18.360 0.3 1
143 171 171 ALA N N 121.490 0.3 1
144 172 172 ALA H H 7.890 0.020 1
145 172 172 ALA C C 178.820 0.3 1
146 172 172 ALA CA C 53.560 0.3 1
147 172 172 ALA CB C 18.620 0.3 1
148 172 172 ALA N N 121.250 0.3 1
149 173 173 ALA H H 7.840 0.020 1
150 173 173 ALA C C 178.170 0.3 1
151 173 173 ALA CA C 53.180 0.3 1
152 173 173 ALA CB C 18.610 0.3 1
153 173 173 ALA N N 121.270 0.3 1
154 174 174 ALA H H 7.850 0.020 1
155 174 174 ALA C C 178.500 0.3 1
156 174 174 ALA CA C 53.110 0.3 1
157 174 174 ALA CB C 18.880 0.3 1
158 174 174 ALA N N 121.380 0.3 1
159 175 175 GLY H H 8.100 0.020 1
160 175 175 GLY C C 174.480 0.3 1
161 175 175 GLY CA C 45.550 0.3 1
162 175 175 GLY N N 106.900 0.3 1
163 176 176 GLN H H 8.140 0.020 1
164 176 176 GLN C C 176.590 0.3 1
165 176 176 GLN CA C 56.000 0.3 1
166 176 176 GLN CB C 29.250 0.3 1
167 176 176 GLN N N 119.470 0.3 1
168 177 177 GLY H H 8.470 0.020 1
169 177 177 GLY C C 174.710 0.3 1
170 177 177 GLY CA C 45.520 0.3 1
171 177 177 GLY N N 109.510 0.3 1
172 178 178 GLY H H 8.270 0.020 1
173 178 178 GLY C C 174.400 0.3 1
174 178 178 GLY CA C 45.410 0.3 1
175 178 178 GLY N N 108.540 0.3 1
176 179 179 GLN H H 8.350 0.020 1
177 179 179 GLN C C 176.570 0.3 1
178 179 179 GLN CA C 56.100 0.3 1
179 179 179 GLN CB C 29.250 0.3 1
180 179 179 GLN N N 119.770 0.3 1
181 180 180 GLY H H 8.480 0.020 1
182 180 180 GLY C C 174.440 0.3 1
183 180 180 GLY CA C 45.450 0.3 1
184 180 180 GLY N N 109.790 0.3 1
185 181 181 GLY H H 8.160 0.020 1
186 181 181 GLY C C 173.940 0.3 1
187 181 181 GLY CA C 45.170 0.3 1
188 181 181 GLY N N 108.390 0.3 1
189 182 182 TYR H H 8.140 0.020 1
190 182 182 TYR C C 176.490 0.3 1
191 182 182 TYR CA C 58.220 0.3 1
192 182 182 TYR CB C 38.590 0.3 1
193 182 182 TYR N N 120.020 0.3 1
194 183 183 GLY H H 8.380 0.020 1
195 183 183 GLY C C 174.140 0.3 1
196 183 183 GLY CA C 45.450 0.3 1
197 183 183 GLY N N 110.550 0.3 1
198 184 184 ARG H H 8.130 0.020 1
199 184 184 ARG C C 176.460 0.3 1
200 184 184 ARG CA C 56.310 0.3 1
201 184 184 ARG CB C 30.560 0.3 1
202 184 184 ARG N N 120.380 0.3 1
203 185 185 GLN H H 8.490 0.020 1
204 185 185 GLN C C 176.080 0.3 1
205 185 185 GLN CA C 56.100 0.3 1
206 185 185 GLN CB C 29.320 0.3 1
207 185 185 GLN N N 121.190 0.3 1
208 186 186 SER H H 8.350 0.020 1
209 186 186 SER C C 174.500 0.3 1
210 186 186 SER CA C 58.500 0.3 1
211 186 186 SER CB C 63.760 0.3 1
212 186 186 SER N N 116.970 0.3 1
213 187 187 GLN H H 8.440 0.020 1
214 187 187 GLN C C 176.370 0.3 1
215 187 187 GLN CA C 56.070 0.3 1
216 187 187 GLN CB C 29.390 0.3 1
217 187 187 GLN N N 121.990 0.3 1
218 188 188 GLY H H 8.420 0.020 1
219 188 188 GLY C C 173.980 0.3 1
220 188 188 GLY CA C 45.310 0.3 1
221 188 188 GLY N N 109.800 0.3 1
222 189 189 ALA H H 8.300 0.020 1
223 189 189 ALA C C 178.550 0.3 1
224 189 189 ALA CA C 53.000 0.3 1
225 189 189 ALA CB C 19.140 0.3 1
226 189 189 ALA N N 124.090 0.3 1
227 190 190 GLY H H 8.500 0.020 1
228 190 190 GLY C C 174.710 0.3 1
229 190 190 GLY CA C 45.480 0.3 1
230 190 190 GLY N N 108.200 0.3 1
231 191 191 SER H H 8.180 0.020 1
232 191 191 SER C C 175.380 0.3 1
233 191 191 SER CA C 59.100 0.3 1
234 191 191 SER CB C 63.870 0.3 1
235 191 191 SER N N 116.130 0.3 1
236 192 192 ALA H H 8.520 0.020 1
237 192 192 ALA C C 179.280 0.3 1
238 192 192 ALA CA C 54.120 0.3 1
239 192 192 ALA CB C 18.360 0.3 1
240 192 192 ALA N N 126.440 0.3 1
241 193 193 ALA H H 8.260 0.020 1
242 193 193 ALA C C 179.440 0.3 1
243 193 193 ALA CA C 54.050 0.3 1
244 193 193 ALA CB C 18.290 0.3 1
245 193 193 ALA N N 122.370 0.3 1
246 194 194 ALA H H 8.090 0.020 1
247 194 194 ALA C C 179.590 0.3 1
248 194 194 ALA CA C 54.140 0.3 1
249 194 194 ALA CB C 18.111 0.3 1
250 194 194 ALA N N 122.610 0.3 1
251 195 195 ALA H H 8.110 0.020 1
252 195 195 ALA C C 179.670 0.3 1
253 195 195 ALA CB C 18.230 0.3 1
254 195 195 ALA N N 122.570 0.3 1
255 196 196 ALA H H 8.110 0.020 1
256 196 196 ALA C C 179.840 0.3 1
257 196 196 ALA CA C 54.220 0.3 1
258 196 196 ALA CB C 18.010 0.3 1
259 196 196 ALA N N 122.400 0.3 1
260 197 197 ALA H H 8.080 0.020 1
261 197 197 ALA C C 179.910 0.3 1
262 197 197 ALA CA C 54.240 0.3 1
263 197 197 ALA CB C 18.160 0.3 1
264 197 197 ALA N N 122.360 0.3 1
265 198 198 ALA H H 8.070 0.020 1
266 198 198 ALA C C 179.610 0.3 1
267 198 198 ALA CA C 54.240 0.3 1
268 198 198 ALA CB C 18.100 0.3 1
269 198 198 ALA N N 122.260 0.3 1
270 199 199 ALA H H 8.040 0.020 1
271 199 199 ALA C C 179.540 0.3 1
272 199 199 ALA CA C 54.150 0.3 1
273 199 199 ALA CB C 18.160 0.3 1
274 199 199 ALA N N 122.180 0.3 1
275 200 200 ALA H H 8.020 0.020 1
276 200 200 ALA C C 179.370 0.3 1
277 200 200 ALA CA C 54.080 0.3 1
278 200 200 ALA CB C 18.230 0.3 1
279 200 200 ALA N N 121.990 0.3 1
280 201 201 ALA H H 7.990 0.020 1
281 201 201 ALA C C 179.130 0.3 1
282 201 201 ALA CA C 53.940 0.3 1
283 201 201 ALA CB C 18.360 0.3 1
284 201 201 ALA N N 121.860 0.3 1
285 202 202 ALA H H 7.940 0.020 1
286 202 202 ALA C C 178.860 0.3 1
287 202 202 ALA CA C 53.730 0.3 1
288 202 202 ALA CB C 18.460 0.3 1
289 202 202 ALA N N 121.640 0.3 1
290 203 203 ALA H H 7.910 0.020 1
291 203 203 ALA C C 178.510 0.3 1
292 203 203 ALA CA C 53.420 0.3 1
293 203 203 ALA CB C 18.610 0.3 1
294 203 203 ALA N N 121.580 0.3 1
295 204 204 ALA H H 7.890 0.020 1
296 204 204 ALA C C 178.050 0.3 1
297 204 204 ALA CA C 53.060 0.3 1
298 204 204 ALA CB C 18.750 0.3 1
299 204 204 ALA N N 121.670 0.3 1
300 205 205 ALA H H 7.940 0.020 1
301 205 205 ALA C C 178.480 0.3 1
302 205 205 ALA CA C 53.040 0.3 1
303 205 205 ALA CB C 18.880 0.3 1
304 205 205 ALA N N 121.880 0.3 1
305 206 206 GLY H H 8.160 0.020 1
306 206 206 GLY C C 174.420 0.3 1
307 206 206 GLY CA C 45.460 0.3 1
308 206 206 GLY N N 107.350 0.3 1
309 207 207 SER H H 8.160 0.020 1
310 207 207 SER C C 175.200 0.3 1
311 207 207 SER CA C 58.640 0.3 1
312 207 207 SER CB C 63.940 0.3 1
313 207 207 SER N N 115.430 0.3 1
314 208 208 GLY H H 8.470 0.020 1
315 208 208 GLY C C 174.280 0.3 1
316 208 208 GLY CA C 45.480 0.3 1
317 208 208 GLY N N 110.730 0.3 1
318 209 209 GLN H H 8.260 0.020 1
319 209 209 GLN C C 176.520 0.3 1
320 209 209 GLN CA C 56.000 0.3 1
321 209 209 GLN CB C 29.390 0.3 1
322 209 209 GLN N N 119.680 0.3 1
323 210 210 GLY H H 8.470 0.020 1
324 210 210 GLY C C 174.410 0.3 1
325 210 210 GLY CA C 45.410 0.3 1
326 210 210 GLY N N 109.800 0.3 1
327 211 211 GLY H H 8.180 0.020 1
328 211 211 GLY C C 173.960 0.3 1
329 211 211 GLY CA C 45.170 0.3 1
330 211 211 GLY N N 108.410 0.3 1
331 212 212 TYR H H 8.130 0.020 1
332 212 212 TYR C C 176.490 0.3 1
333 212 212 TYR CA C 58.190 0.3 1
334 212 212 TYR CB C 38.720 0.3 1
335 212 212 TYR N N 120.140 0.3 1
336 213 213 GLY H H 8.410 0.020 1
337 213 213 GLY C C 174.610 0.3 1
338 213 213 GLY CA C 45.410 0.3 1
339 213 213 GLY N N 111.080 0.3 1
340 214 214 GLY H H 7.940 0.020 1
341 214 214 GLY C C 174.180 0.3 1
342 214 214 GLY CA C 45.310 0.3 1
343 214 214 GLY N N 108.240 0.3 1
344 215 215 GLN H H 8.310 0.020 1
345 215 215 GLN C C 176.570 0.3 1
346 215 215 GLN CA C 56.070 0.3 1
347 215 215 GLN CB C 29.320 0.3 1
348 215 215 GLN N N 119.580 0.3 1
349 216 216 GLY H H 8.480 0.020 1
350 216 216 GLY C C 174.170 0.3 1
351 216 216 GLY CA C 45.390 0.3 1
352 216 216 GLY N N 109.920 0.3 1
353 217 217 GLN H H 8.290 0.020 1
354 217 217 GLN C C 176.500 0.3 1
355 217 217 GLN CA C 55.960 0.3 1
356 217 217 GLN CB C 29.180 0.3 1
357 217 217 GLN N N 119.730 0.3 1
358 218 218 GLY H H 8.470 0.020 1
359 218 218 GLY C C 174.180 0.3 1
360 218 218 GLY CA C 45.240 0.3 1
361 218 218 GLY N N 109.830 0.3 1
362 219 219 GLY H H 8.170 0.020 1
363 219 219 GLY C C 173.930 0.3 1
364 219 219 GLY CA C 45.210 0.3 1
365 219 219 GLY N N 108.400 0.3 1
366 220 220 TYR H H 8.120 0.020 1
367 220 220 TYR C C 176.510 0.3 1
368 220 220 TYR CA C 58.250 0.3 1
369 220 220 TYR CB C 38.650 0.3 1
370 220 220 TYR N N 120.040 0.3 1
371 221 221 GLY H H 8.400 0.020 1
372 221 221 GLY C C 174.100 0.3 1
373 221 221 GLY CA C 45.380 0.3 1
374 221 221 GLY N N 110.810 0.3 1
375 222 222 GLN H H 8.170 0.020 1
376 222 222 GLN C C 176.090 0.3 1
377 222 222 GLN CA C 55.820 0.3 1
378 222 222 GLN CB C 29.450 0.3 1
379 222 222 GLN N N 119.730 0.3 1
380 223 223 SER H H 8.400 0.020 1
381 223 223 SER C C 174.920 0.3 1
382 223 223 SER CA C 58.540 0.3 1
383 223 223 SER CB C 63.900 0.3 1
384 223 223 SER N N 116.670 0.3 1
385 224 224 GLY H H 8.400 0.020 1
386 224 224 GLY C C 173.800 0.3 1
387 224 224 GLY CA C 45.350 0.3 1
388 224 224 GLY N N 110.600 0.3 1
389 225 225 ASN H H 8.280 0.020 1
390 225 225 ASN C C 175.180 0.3 1
391 225 225 ASN CA C 53.400 0.3 1
392 225 225 ASN CB C 38.980 0.3 1
393 225 225 ASN N N 118.610 0.3 1
394 226 226 SER H H 8.300 0.020 1
395 226 226 SER C C 174.480 0.3 1
396 226 226 SER CA C 58.490 0.3 1
397 226 226 SER CB C 63.840 0.3 1
398 226 226 SER N N 116.300 0.3 1
399 227 227 VAL H H 8.190 0.020 1
400 227 227 VAL C C 176.510 0.3 1
401 227 227 VAL CA C 62.610 0.3 1
402 227 227 VAL CB C 32.520 0.3 1
403 227 227 VAL N N 121.550 0.3 1
404 228 228 THR H H 8.180 0.020 1
405 228 228 THR C C 174.600 0.3 1
406 228 228 THR CA C 61.780 0.3 1
407 228 228 THR CB C 69.710 0.3 1
408 228 228 THR N N 116.620 0.3 1
409 229 229 SER H H 8.240 0.020 1
410 229 229 SER C C 174.840 0.3 1
411 229 229 SER CA C 58.500 0.3 1
412 229 229 SER CB C 63.870 0.3 1
413 229 229 SER N N 117.810 0.3 1
414 230 230 GLY H H 8.320 0.020 1
415 230 230 GLY C C 174.280 0.3 1
416 230 230 GLY CA C 45.410 0.3 1
417 230 230 GLY N N 110.540 0.3 1
418 231 231 GLY H H 8.150 0.020 1
419 231 231 GLY C C 173.730 0.3 1
420 231 231 GLY CA C 45.220 0.3 1
421 231 231 GLY N N 108.350 0.3 1
422 232 232 TYR H H 8.110 0.020 1
423 232 232 TYR C C 176.230 0.3 1
424 232 232 TYR CA C 58.170 0.3 1
425 232 232 TYR CB C 38.720 0.3 1
426 232 232 TYR N N 119.940 0.3 1
427 233 233 GLY H H 8.290 0.020 1
428 233 233 GLY C C 173.770 0.3 1
429 233 233 GLY CA C 45.220 0.3 1
430 233 233 GLY N N 110.430 0.3 1
stop_
save_