data_50446
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 13C and 15N Backbone Chemical Shift Assignments of SARS-CoV-2 Nsp3a
;
_BMRB_accession_number 50446
_BMRB_flat_file_name bmr50446.str
_Entry_type original
_Submission_date 2020-08-26
_Accession_date 2020-08-26
_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 Salvi Nicola . .
2 Guseva Serafima . .
3 'Mamigonian Bessa' Luiza . .
4 Camacho-Zarco Aldo . .
5 Maurin Damien . .
6 'Marino Perez' Laura . .
7 Malki Anas . .
8 Jensen Malene R. .
9 Schlundt Andreas . .
10 Schwalbe Harald . .
11 Blackledge Martin . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 184
"13C chemical shifts" 474
"15N chemical shifts" 184
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2020-12-23 original BMRB .
stop_
_Original_release_date 2020-08-26
save_
#############################
# Citation for this entry #
#############################
save_citations_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
1H, 13C and 15N Backbone Chemical Shift Assignments of SARS-CoV-2 Nsp3a
;
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Salvi Nicola . .
2 Guseva Serafima . .
3 'Mamigonian Bessa' Luiza . .
4 Camacho-Zarco Aldo . .
5 Maurin Damien . .
6 'Marino Perez' Laura . .
7 Malki Anas . .
8 Jensen Malene R. .
9 Schlundt Andreas . .
10 Schwalbe Harald . .
11 Blackledge Martin . .
stop_
_Journal_abbreviation 'Biomol. NMR Assignments'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly_1
_Saveframe_category molecular_system
_Mol_system_name 'SARS-CoV-2 Nsp3a'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Nsp3a $entity_1
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 209
_Mol_residue_sequence
;
GAMAPTKVTFGDDTVIEVQG
YKSVNITFELDERIDKVLNE
KCSAYTVELGTEVNEFACVV
ADAVIKTLQPVSELLTPLGI
DLDEWSMATYYLFDESGEFK
LASHMYCSFYPPDEDEEEGD
CEEEEFEPSTQYEYGTEDDY
QGKPLEFGATSAALQPEEEQ
EEDWLDDDSQQTVGQQDGSE
DNQTTTIQTIVEVQPQLEME
LTPVVQTIE
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 -2 GLY 2 -1 ALA 3 0 MET 4 1 ALA 5 2 PRO
6 3 THR 7 4 LYS 8 5 VAL 9 6 THR 10 7 PHE
11 8 GLY 12 9 ASP 13 10 ASP 14 11 THR 15 12 VAL
16 13 ILE 17 14 GLU 18 15 VAL 19 16 GLN 20 17 GLY
21 18 TYR 22 19 LYS 23 20 SER 24 21 VAL 25 22 ASN
26 23 ILE 27 24 THR 28 25 PHE 29 26 GLU 30 27 LEU
31 28 ASP 32 29 GLU 33 30 ARG 34 31 ILE 35 32 ASP
36 33 LYS 37 34 VAL 38 35 LEU 39 36 ASN 40 37 GLU
41 38 LYS 42 39 CYS 43 40 SER 44 41 ALA 45 42 TYR
46 43 THR 47 44 VAL 48 45 GLU 49 46 LEU 50 47 GLY
51 48 THR 52 49 GLU 53 50 VAL 54 51 ASN 55 52 GLU
56 53 PHE 57 54 ALA 58 55 CYS 59 56 VAL 60 57 VAL
61 58 ALA 62 59 ASP 63 60 ALA 64 61 VAL 65 62 ILE
66 63 LYS 67 64 THR 68 65 LEU 69 66 GLN 70 67 PRO
71 68 VAL 72 69 SER 73 70 GLU 74 71 LEU 75 72 LEU
76 73 THR 77 74 PRO 78 75 LEU 79 76 GLY 80 77 ILE
81 78 ASP 82 79 LEU 83 80 ASP 84 81 GLU 85 82 TRP
86 83 SER 87 84 MET 88 85 ALA 89 86 THR 90 87 TYR
91 88 TYR 92 89 LEU 93 90 PHE 94 91 ASP 95 92 GLU
96 93 SER 97 94 GLY 98 95 GLU 99 96 PHE 100 97 LYS
101 98 LEU 102 99 ALA 103 100 SER 104 101 HIS 105 102 MET
106 103 TYR 107 104 CYS 108 105 SER 109 106 PHE 110 107 TYR
111 108 PRO 112 109 PRO 113 110 ASP 114 111 GLU 115 112 ASP
116 113 GLU 117 114 GLU 118 115 GLU 119 116 GLY 120 117 ASP
121 118 CYS 122 119 GLU 123 120 GLU 124 121 GLU 125 122 GLU
126 123 PHE 127 124 GLU 128 125 PRO 129 126 SER 130 127 THR
131 128 GLN 132 129 TYR 133 130 GLU 134 131 TYR 135 132 GLY
136 133 THR 137 134 GLU 138 135 ASP 139 136 ASP 140 137 TYR
141 138 GLN 142 139 GLY 143 140 LYS 144 141 PRO 145 142 LEU
146 143 GLU 147 144 PHE 148 145 GLY 149 146 ALA 150 147 THR
151 148 SER 152 149 ALA 153 150 ALA 154 151 LEU 155 152 GLN
156 153 PRO 157 154 GLU 158 155 GLU 159 156 GLU 160 157 GLN
161 158 GLU 162 159 GLU 163 160 ASP 164 161 TRP 165 162 LEU
166 163 ASP 167 164 ASP 168 165 ASP 169 166 SER 170 167 GLN
171 168 GLN 172 169 THR 173 170 VAL 174 171 GLY 175 172 GLN
176 173 GLN 177 174 ASP 178 175 GLY 179 176 SER 180 177 GLU
181 178 ASP 182 179 ASN 183 180 GLN 184 181 THR 185 182 THR
186 183 THR 187 184 ILE 188 185 GLN 189 186 THR 190 187 ILE
191 188 VAL 192 189 GLU 193 190 VAL 194 191 GLN 195 192 PRO
196 193 GLN 197 194 LEU 198 195 GLU 199 196 MET 200 197 GLU
201 198 LEU 202 199 THR 203 200 PRO 204 201 VAL 205 202 VAL
206 203 GLN 207 204 THR 208 205 ILE 209 206 GLU
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
NCBI NC_045512.2 . . . . . .
stop_
save_
####################
# Natural source #
####################
save_natural_source_1
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
$entity_1 SARS-CoV-2 2697049 Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$entity_1 'recombinant technology' . Escherichia coli . plasmid pET21b(+)
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 632 uM '[U-100% 13C; U-100% 15N]'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name TOPSPIN
_Version 3.5pl6
loop_
_Task
collection
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name 'NMRFx Analyst'
_Version .
loop_
_Task
processing
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name CcpNMR
_Version v3
loop_
_Task
'peak picking'
stop_
_Details .
save_
save_software_4
_Saveframe_category software
_Name NMRFAM-SPARKY
_Version .
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_software_5
_Saveframe_category software
_Name I-PINE
_Version .
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'AVANCE III'
_Field_strength 850
_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_BT-HNCO_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D BT-HNCO'
_Sample_label $sample_1
save_
save_3D_BT-HN(CA)CO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D BT-HN(CA)CO'
_Sample_label $sample_1
save_
save_3D_BT-HN(CO)CACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D BT-HN(CO)CACB'
_Sample_label $sample_1
save_
save_3D_BT-iHNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D BT-iHNCACB'
_Sample_label $sample_1
save_
save_3D_BEST-HNCA_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D BEST-HNCA'
_Sample_label $sample_1
save_
save_3D_BEST-HN(CO)CA_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D BEST-HN(CO)CA'
_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' 0.15 . M
pH 6.5 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_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 0.0 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 na direct . . . 1
DSS N 15 'methyl protons' ppm 0.0 na 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_chemical_shifts_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$software_1
$software_2
$software_3
$software_4
$software_5
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D BT-HNCO'
'3D BT-HN(CA)CO'
'3D BT-HN(CO)CACB'
'3D BT-iHNCACB'
'3D BEST-HNCA'
'3D BEST-HN(CO)CA'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name Nsp3a
_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 -1 2 ALA C C 177.536 0.01 .
2 -1 2 ALA CA C 52.546 0.00 .
3 -1 2 ALA CB C 19.622 0.00 .
4 -1 2 ALA H H 8.205 0.00 .
5 -1 2 ALA N N 123.257 0.00 .
6 0 3 MET C C 175.463 0.04 .
7 0 3 MET CA C 55.166 0.01 .
8 0 3 MET CB C 33.437 0.00 .
9 0 3 MET H H 8.462 0.00 .
10 0 3 MET N N 119.75 0.03 .
11 1 4 ALA CA C 50.505 0.01 .
12 1 4 ALA CB C 18.336 0.00 .
13 1 4 ALA H H 8.359 0.00 .
14 1 4 ALA N N 126.754 0.03 .
15 2 5 PRO C C 176.985 0.01 .
16 2 5 PRO CA C 63.092 0.03 .
17 2 5 PRO CB C 32.12 0.00 .
18 3 6 THR C C 174.319 0.01 .
19 3 6 THR CA C 61.96 0.02 .
20 3 6 THR CB C 69.937 0.00 .
21 3 6 THR H H 8.179 0.00 .
22 3 6 THR N N 115.096 0.04 .
23 4 7 LYS C C 176.03 0.00 .
24 4 7 LYS CA C 56.48 0.00 .
25 4 7 LYS H H 8.352 0.00 .
26 4 7 LYS N N 124.415 0.04 .
27 5 8 VAL C C 175.776 0.01 .
28 5 8 VAL CA C 62.127 0.00 .
29 5 8 VAL H H 8.196 0.00 .
30 5 8 VAL N N 121.869 0.08 .
31 6 9 THR C C 173.748 0.02 .
32 6 9 THR CA C 61.124 0.00 .
33 6 9 THR H H 8.23 0.00 .
34 6 9 THR N N 118.303 0.04 .
35 7 10 PHE C C 176.032 0.01 .
36 7 10 PHE CA C 57.837 0.10 .
37 7 10 PHE H H 8.378 0.00 .
38 7 10 PHE N N 122.495 0.04 .
39 8 11 GLY C C 173.642 0.03 .
40 8 11 GLY CA C 45.291 0.02 .
41 8 11 GLY H H 8.353 0.00 .
42 8 11 GLY N N 110.889 0.02 .
43 9 12 ASP C C 176.143 0.05 .
44 9 12 ASP CA C 54.323 0.01 .
45 9 12 ASP H H 8.209 0.00 .
46 9 12 ASP N N 120.537 0.04 .
47 10 13 ASP C C 176.449 0.01 .
48 10 13 ASP CA C 54.586 0.05 .
49 10 13 ASP H H 8.122 0.00 .
50 10 13 ASP N N 120.647 0.02 .
51 11 14 THR C C 174.514 0.01 .
52 11 14 THR CA C 62.622 0.00 .
53 11 14 THR H H 8.152 0.00 .
54 11 14 THR N N 114.497 0.01 .
55 12 15 VAL C C 175.856 0.03 .
56 12 15 VAL CA C 62.468 0.03 .
57 12 15 VAL H H 8.064 0.00 .
58 12 15 VAL N N 123.382 0.04 .
59 13 16 ILE C C 175.936 0.00 .
60 13 16 ILE CA C 60.917 0.01 .
61 13 16 ILE CB C 38.748 0.00 .
62 13 16 ILE H H 8.178 0.00 .
63 13 16 ILE N N 125.208 0.03 .
64 14 17 GLU C C 176.194 0.02 .
65 14 17 GLU CA C 56.497 0.00 .
66 14 17 GLU CB C 30.399 0.00 .
67 14 17 GLU H H 8.41 0.00 .
68 14 17 GLU N N 125.524 0.03 .
69 15 18 VAL C C 175.911 0.00 .
70 15 18 VAL CA C 62.118 0.00 .
71 15 18 VAL H H 8.304 0.00 .
72 15 18 VAL N N 122.463 0.00 .
73 16 19 GLN C C 176.368 0.01 .
74 16 19 GLN CA C 56.63 0.01 .
75 16 19 GLN CB C 29.328 0.00 .
76 16 19 GLN H H 8.466 0.00 .
77 16 19 GLN N N 123.987 0.05 .
78 17 20 GLY C C 173.184 0.01 .
79 17 20 GLY CA C 45.217 0.03 .
80 17 20 GLY H H 8.531 0.00 .
81 17 20 GLY N N 109.559 0.06 .
82 18 21 TYR C C 174.349 0.01 .
83 18 21 TYR CA C 57.024 0.01 .
84 18 21 TYR H H 8.056 0.00 .
85 18 21 TYR N N 118.669 0.04 .
86 19 22 LYS C C 175.244 0.01 .
87 19 22 LYS CA C 54.348 0.00 .
88 19 22 LYS H H 9.304 0.00 .
89 19 22 LYS N N 121.763 0.05 .
90 20 23 SER C C 173.766 0.00 .
91 20 23 SER CA C 58.38 0.01 .
92 20 23 SER H H 8.684 0.00 .
93 20 23 SER N N 122.069 0.04 .
94 21 24 VAL C C 175.801 0.00 .
95 21 24 VAL CA C 61.983 0.14 .
96 21 24 VAL H H 8.989 0.00 .
97 21 24 VAL N N 126.503 0.02 .
98 22 25 ASN C C 174.01 0.00 .
99 22 25 ASN CA C 52.064 0.01 .
100 22 25 ASN H H 8.466 0.00 .
101 22 25 ASN N N 125.867 0.00 .
102 23 26 ILE C C 177.118 0.00 .
103 23 26 ILE CA C 58.5 0.00 .
104 23 26 ILE H H 9.449 0.00 .
105 23 26 ILE N N 125.66 0.03 .
106 24 27 THR C C 173.719 0.15 .
107 24 27 THR CA C 61.859 0.04 .
108 24 27 THR H H 8.4 0.00 .
109 24 27 THR N N 122.664 0.01 .
110 25 28 PHE C C 174.511 0.00 .
111 25 28 PHE CA C 60.972 0.02 .
112 25 28 PHE H H 9.944 0.00 .
113 25 28 PHE N N 128.55 0.03 .
114 26 29 GLU C C 175.405 0.00 .
115 26 29 GLU CA C 54.405 0.00 .
116 26 29 GLU H H 8.82 0.01 .
117 26 29 GLU N N 124.838 0.04 .
118 27 30 LEU C C 177.423 0.00 .
119 27 30 LEU CA C 56.26 0.01 .
120 27 30 LEU H H 9.82 0.01 .
121 27 30 LEU N N 124.658 0.02 .
122 28 31 ASP C C 176.03 0.00 .
123 28 31 ASP CA C 55.196 0.02 .
124 28 31 ASP H H 9.04 0.01 .
125 28 31 ASP N N 118.197 0.03 .
126 29 32 GLU C C 177.331 0.00 .
127 29 32 GLU CA C 59.436 0.00 .
128 29 32 GLU H H 9.449 0.00 .
129 29 32 GLU N N 129.66 0.04 .
130 30 33 ARG C C 177.536 0.14 .
131 30 33 ARG CA C 58.934 0.06 .
132 30 33 ARG H H 9.274 0.00 .
133 30 33 ARG N N 119.519 0.03 .
134 31 34 ILE C C 178.374 0.00 .
135 31 34 ILE CA C 52.656 0.01 .
136 31 34 ILE H H 8.161 0.00 .
137 31 34 ILE N N 110.291 0.03 .
138 32 35 ASP C C 177.504 0.00 .
139 32 35 ASP CA C 59.13 0.03 .
140 32 35 ASP H H 8.89 0.00 .
141 32 35 ASP N N 115.058 0.04 .
142 33 36 LYS C C 179.423 0.00 .
143 33 36 LYS CA C 60.068 0.02 .
144 33 36 LYS H H 8.679 0.00 .
145 33 36 LYS N N 115.72 0.05 .
146 34 37 VAL C C 177.877 0.00 .
147 34 37 VAL CA C 65.595 0.01 .
148 34 37 VAL H H 7.449 0.00 .
149 34 37 VAL N N 119.525 0.03 .
150 35 38 LEU C C 179.046 0.00 .
151 35 38 LEU CA C 56.689 0.02 .
152 35 38 LEU H H 7.081 0.00 .
153 35 38 LEU N N 119.01 0.05 .
154 36 39 ASN C C 178.329 0.00 .
155 36 39 ASN CA C 55.745 0.01 .
156 36 39 ASN H H 9.089 0.00 .
157 36 39 ASN N N 116.51 0.04 .
158 37 40 GLU C C 178.786 0.01 .
159 37 40 GLU CA C 58.667 0.04 .
160 37 40 GLU H H 7.739 0.00 .
161 37 40 GLU N N 118.356 0.04 .
162 38 41 LYS C C 177.947 0.00 .
163 38 41 LYS CA C 58.178 0.03 .
164 38 41 LYS H H 8.284 0.01 .
165 38 41 LYS N N 115.959 0.06 .
166 39 42 CYS C C 174.104 0.01 .
167 39 42 CYS CA C 55.311 0.01 .
168 39 42 CYS H H 9.171 0.00 .
169 39 42 CYS N N 117.472 0.04 .
170 40 43 SER C C 173.419 0.00 .
171 40 43 SER CA C 58.483 0.04 .
172 40 43 SER H H 8.404 0.00 .
173 40 43 SER N N 114.303 0.03 .
174 41 44 ALA C C 176.572 0.02 .
175 41 44 ALA CA C 51.883 0.03 .
176 41 44 ALA H H 7.517 0.00 .
177 41 44 ALA N N 125.044 0.03 .
178 42 45 TYR C C 175.166 0.00 .
179 42 45 TYR CA C 57.575 0.01 .
180 42 45 TYR H H 8.973 0.00 .
181 42 45 TYR N N 120.64 0.03 .
182 43 46 THR C C 174.026 0.00 .
183 43 46 THR CA C 61.992 0.03 .
184 43 46 THR H H 8.93 0.00 .
185 43 46 THR N N 119.076 0.04 .
186 44 47 VAL C C 174.792 0.00 .
187 44 47 VAL CA C 60.137 0.03 .
188 44 47 VAL H H 8.987 0.00 .
189 44 47 VAL N N 124.707 0.05 .
190 45 48 GLU C C 177.935 0.02 .
191 45 48 GLU CA C 57.063 0.02 .
192 45 48 GLU H H 8.885 0.00 .
193 45 48 GLU N N 127.009 0.04 .
194 46 49 LEU C C 177.472 0.00 .
195 46 49 LEU CA C 57.194 0.03 .
196 46 49 LEU H H 8.236 0.01 .
197 46 49 LEU N N 126.19 0.06 .
198 47 50 GLY C C 174.609 0.00 .
199 47 50 GLY CA C 44.799 0.01 .
200 47 50 GLY H H 8.68 0.00 .
201 47 50 GLY N N 109.911 0.04 .
202 48 51 THR C C 173.839 0.03 .
203 48 51 THR CA C 64.479 0.01 .
204 48 51 THR H H 7.438 0.01 .
205 48 51 THR N N 118.588 0.06 .
206 49 52 GLU C C 178.647 0.01 .
207 49 52 GLU CA C 55.898 0.01 .
208 49 52 GLU H H 9.016 0.01 .
209 49 52 GLU N N 127.564 0.08 .
210 50 53 VAL C C 177.051 0.01 .
211 50 53 VAL CA C 67.699 0.01 .
212 50 53 VAL H H 9.094 0.00 .
213 50 53 VAL N N 123.988 0.06 .
214 51 54 ASN C C 177.656 0.02 .
215 51 54 ASN CA C 56.239 0.01 .
216 51 54 ASN H H 8.871 0.00 .
217 51 54 ASN N N 116.374 0.05 .
218 52 55 GLU C C 179.373 0.00 .
219 52 55 GLU CA C 58.844 0.04 .
220 52 55 GLU H H 7.201 0.00 .
221 52 55 GLU N N 119.948 0.06 .
222 53 56 PHE C C 176.918 0.00 .
223 53 56 PHE CA C 58.151 0.00 .
224 53 56 PHE H H 8.066 0.00 .
225 53 56 PHE N N 122.027 0.04 .
226 54 57 ALA C C 178.777 0.00 .
227 54 57 ALA CA C 55.637 0.00 .
228 54 57 ALA H H 8.812 0.01 .
229 54 57 ALA N N 120.866 0.03 .
230 55 58 CYS C C 177.336 0.01 .
231 55 58 CYS CA C 62.507 0.01 .
232 55 58 CYS H H 7.121 0.00 .
233 55 58 CYS N N 113.977 0.06 .
234 56 59 VAL C C 178.786 0.00 .
235 56 59 VAL CA C 66.014 0.10 .
236 56 59 VAL H H 7.257 0.00 .
237 56 59 VAL N N 122.551 0.03 .
238 57 60 VAL C C 176.948 0.00 .
239 57 60 VAL CA C 65.908 0.02 .
240 57 60 VAL H H 7.549 0.00 .
241 57 60 VAL N N 122.384 0.01 .
242 58 61 ALA C C 179.301 0.01 .
243 58 61 ALA CA C 55.787 0.02 .
244 58 61 ALA H H 7.966 0.00 .
245 58 61 ALA N N 120.642 0.04 .
246 59 62 ASP C C 177.759 0.00 .
247 59 62 ASP CA C 57.248 0.04 .
248 59 62 ASP H H 7.278 0.00 .
249 59 62 ASP N N 114.72 0.03 .
250 60 63 ALA C C 181.399 0.01 .
251 60 63 ALA CA C 55.502 0.02 .
252 60 63 ALA H H 7.834 0.00 .
253 60 63 ALA N N 121.857 0.06 .
254 61 64 VAL C C 177.766 0.00 .
255 61 64 VAL CA C 67.008 0.04 .
256 61 64 VAL H H 8.792 0.00 .
257 61 64 VAL N N 123.537 0.04 .
258 62 65 ILE C C 178.816 0.00 .
259 62 65 ILE CA C 63.299 0.00 .
260 62 65 ILE H H 7.838 0.01 .
261 62 65 ILE N N 118.098 0.04 .
262 63 66 LYS C C 179.768 0.00 .
263 63 66 LYS CA C 59.453 0.04 .
264 63 66 LYS H H 8.289 0.00 .
265 63 66 LYS N N 118.023 0.01 .
266 64 67 THR C C 174.861 0.02 .
267 64 67 THR CA C 66.693 0.01 .
268 64 67 THR H H 8.077 0.00 .
269 64 67 THR N N 116.507 0.05 .
270 65 68 LEU C C 177.654 0.00 .
271 65 68 LEU CA C 55.037 0.02 .
272 65 68 LEU H H 7.728 0.00 .
273 65 68 LEU N N 118.667 0.02 .
274 66 69 GLN CA C 61.174 0.00 .
275 66 69 GLN H H 8.305 0.00 .
276 66 69 GLN N N 120.551 0.04 .
277 67 70 PRO C C 176.821 0.00 .
278 67 70 PRO CA C 58.972 0.00 .
279 68 71 VAL C C 176.847 0.00 .
280 68 71 VAL CA C 59.404 0.21 .
281 68 71 VAL H H 8.389 0.00 .
282 68 71 VAL N N 125.102 0.03 .
283 69 72 SER C C 176.804 0.00 .
284 69 72 SER CA C 62.734 0.02 .
285 69 72 SER H H 7.72 0.00 .
286 69 72 SER N N 117.791 0.03 .
287 70 73 GLU C C 178.305 0.07 .
288 70 73 GLU CA C 59.111 0.01 .
289 70 73 GLU H H 9.076 0.00 .
290 70 73 GLU N N 120.937 0.06 .
291 71 74 LEU C C 178.186 0.00 .
292 71 74 LEU CA C 55.968 0.03 .
293 71 74 LEU H H 7.841 0.00 .
294 71 74 LEU N N 118.043 0.04 .
295 72 75 LEU C C 178.986 0.00 .
296 72 75 LEU CA C 56.12 0.01 .
297 72 75 LEU H H 7.58 0.00 .
298 72 75 LEU N N 116.936 0.04 .
299 73 76 THR CA C 68.135 0.00 .
300 73 76 THR H H 7.914 0.00 .
301 73 76 THR N N 116.768 0.04 .
302 74 77 PRO C C 177.229 0.00 .
303 74 77 PRO CA C 65.281 0.05 .
304 75 78 LEU C C 177.303 0.00 .
305 75 78 LEU CA C 54.743 0.05 .
306 75 78 LEU H H 7.143 0.00 .
307 75 78 LEU N N 114.961 0.05 .
308 76 79 GLY C C 174.401 0.00 .
309 76 79 GLY CA C 45.485 0.03 .
310 76 79 GLY H H 8.061 0.00 .
311 76 79 GLY N N 106.075 0.04 .
312 77 80 ILE C C 172.885 0.01 .
313 77 80 ILE CA C 61.479 0.01 .
314 77 80 ILE H H 6.968 0.00 .
315 77 80 ILE N N 120.953 0.03 .
316 78 81 ASP C C 176.492 0.00 .
317 78 81 ASP CA C 51.821 0.01 .
318 78 81 ASP H H 8.379 0.00 .
319 78 81 ASP N N 128.578 0.03 .
320 79 82 LEU C C 179.405 0.00 .
321 79 82 LEU CA C 57.523 0.01 .
322 79 82 LEU H H 8.9 0.00 .
323 79 82 LEU N N 125.031 0.04 .
324 80 83 ASP C C 179.589 0.01 .
325 80 83 ASP CA C 57.854 0.04 .
326 80 83 ASP H H 8.408 0.00 .
327 80 83 ASP N N 120.886 0.05 .
328 81 84 GLU C C 180.776 0.01 .
329 81 84 GLU CA C 59.178 0.02 .
330 81 84 GLU H H 7.715 0.00 .
331 81 84 GLU N N 121.147 0.03 .
332 82 85 TRP C C 180.309 0.00 .
333 82 85 TRP CA C 61.433 0.02 .
334 82 85 TRP H H 8.815 0.00 .
335 82 85 TRP N N 121.212 0.05 .
336 83 86 SER C C 174.881 0.00 .
337 83 86 SER CA C 61.71 0.03 .
338 83 86 SER H H 8.558 0.00 .
339 83 86 SER N N 117.256 0.05 .
340 84 87 MET C C 175.496 0.00 .
341 84 87 MET CA C 54.576 0.07 .
342 84 87 MET H H 7.239 0.00 .
343 84 87 MET N N 118.435 0.04 .
344 85 88 ALA C C 175.756 0.02 .
345 85 88 ALA CA C 52.035 0.01 .
346 85 88 ALA H H 7.117 0.00 .
347 85 88 ALA N N 123.601 0.04 .
348 86 89 THR C C 172.666 0.00 .
349 86 89 THR CA C 62.887 0.02 .
350 86 89 THR H H 7.911 0.00 .
351 86 89 THR N N 115.818 0.04 .
352 87 90 TYR C C 174.342 0.00 .
353 87 90 TYR CA C 57.482 0.05 .
354 87 90 TYR H H 8.498 0.00 .
355 87 90 TYR N N 127.02 0.05 .
356 88 91 TYR C C 173.877 0.00 .
357 88 91 TYR CA C 58.409 0.04 .
358 88 91 TYR H H 8.898 0.00 .
359 88 91 TYR N N 121.008 0.02 .
360 89 92 LEU C C 175.243 0.00 .
361 89 92 LEU CA C 52.288 0.01 .
362 89 92 LEU H H 8.337 0.01 .
363 89 92 LEU N N 123.772 0.03 .
364 90 93 PHE C C 174.166 0.00 .
365 90 93 PHE CA C 54.319 0.01 .
366 90 93 PHE H H 7.691 0.01 .
367 90 93 PHE N N 113.916 0.03 .
368 91 94 ASP CA C 52.674 0.00 .
369 91 94 ASP H H 9.132 0.00 .
370 91 94 ASP N N 120.114 0.04 .
371 92 95 GLU C C 177.492 0.00 .
372 92 95 GLU CA C 59.123 0.03 .
373 93 96 SER C C 174.29 0.00 .
374 93 96 SER CA C 58.128 0.00 .
375 93 96 SER H H 8.495 0.01 .
376 93 96 SER N N 114.969 0.03 .
377 94 97 GLY C C 172.843 0.00 .
378 94 97 GLY CA C 45.618 0.04 .
379 94 97 GLY H H 8.385 0.00 .
380 94 97 GLY N N 110.114 0.01 .
381 95 98 GLU C C 177.397 0.01 .
382 95 98 GLU CA C 55.173 0.08 .
383 95 98 GLU H H 8.426 0.00 .
384 95 98 GLU N N 117.979 0.03 .
385 96 99 PHE C C 174.68 0.01 .
386 96 99 PHE CA C 55.474 0.07 .
387 96 99 PHE H H 9.076 0.00 .
388 96 99 PHE N N 125.085 0.05 .
389 97 100 LYS C C 173.59 0.00 .
390 97 100 LYS CA C 54.816 0.00 .
391 97 100 LYS H H 7.862 0.00 .
392 97 100 LYS N N 123.525 0.02 .
393 98 101 LEU C C 176.94 0.00 .
394 98 101 LEU CA C 55.66 0.00 .
395 99 102 ALA C C 174.685 0.00 .
396 99 102 ALA CA C 50.73 0.01 .
397 99 102 ALA H H 7.743 0.00 .
398 99 102 ALA N N 126.54 0.04 .
399 100 103 SER C C 174.243 0.00 .
400 100 103 SER CA C 61.234 0.07 .
401 100 103 SER H H 8.529 0.00 .
402 100 103 SER N N 112.146 0.03 .
403 101 104 HIS C C 173.037 0.02 .
404 101 104 HIS CA C 53.249 0.01 .
405 101 104 HIS H H 7.644 0.00 .
406 101 104 HIS N N 118.662 0.03 .
407 102 105 MET C C 172.221 0.04 .
408 102 105 MET CA C 53.662 0.05 .
409 102 105 MET H H 8.267 0.00 .
410 102 105 MET N N 123.0 0.08 .
411 103 106 TYR C C 173.671 0.00 .
412 103 106 TYR CA C 56.282 0.01 .
413 103 106 TYR H H 8.833 0.00 .
414 103 106 TYR N N 118.588 0.03 .
415 104 107 CYS C C 172.459 0.00 .
416 104 107 CYS CA C 55.987 0.09 .
417 104 107 CYS H H 7.362 0.01 .
418 104 107 CYS N N 117.534 0.03 .
419 105 108 SER CA C 55.807 0.00 .
420 105 108 SER H H 9.015 0.01 .
421 105 108 SER N N 121.601 0.07 .
422 106 109 PHE C C 175.276 0.00 .
423 106 109 PHE CA C 57.401 0.11 .
424 107 110 TYR C C 172.228 0.00 .
425 107 110 TYR CA C 55.019 0.00 .
426 107 110 TYR H H 8.675 0.01 .
427 107 110 TYR N N 119.763 0.03 .
428 109 112 PRO C C 176.158 0.00 .
429 109 112 PRO CA C 62.587 0.01 .
430 110 113 ASP C C 176.072 0.01 .
431 110 113 ASP CA C 54.189 0.08 .
432 110 113 ASP H H 8.082 0.00 .
433 110 113 ASP N N 120.4 0.04 .
434 111 114 GLU C C 176.522 0.00 .
435 111 114 GLU CA C 54.488 0.02 .
436 111 114 GLU CB C 40.89 0.00 .
437 111 114 GLU H H 8.401 0.00 .
438 111 114 GLU N N 120.588 0.04 .
439 113 116 GLU C C 175.739 0.00 .
440 113 116 GLU CA C 62.574 0.00 .
441 114 117 GLU C C 176.366 0.00 .
442 114 117 GLU CA C 62.556 0.00 .
443 114 117 GLU H H 8.488 0.00 .
444 114 117 GLU N N 120.335 0.05 .
445 115 118 GLU C C 176.845 0.01 .
446 115 118 GLU CA C 56.529 0.06 .
447 115 118 GLU CB C 30.342 0.04 .
448 115 118 GLU H H 8.53 0.00 .
449 115 118 GLU N N 123.119 0.01 .
450 116 119 GLY C C 173.613 0.01 .
451 116 119 GLY CA C 45.108 0.02 .
452 116 119 GLY H H 8.43 0.00 .
453 116 119 GLY N N 110.256 0.04 .
454 117 120 ASP C C 176.12 0.00 .
455 117 120 ASP CA C 54.109 0.07 .
456 117 120 ASP CB C 41.373 0.04 .
457 117 120 ASP H H 8.335 0.00 .
458 117 120 ASP N N 120.552 0.03 .
459 118 121 CYS C C 174.501 0.01 .
460 118 121 CYS CA C 58.319 0.02 .
461 118 121 CYS CB C 28.238 0.00 .
462 118 121 CYS H H 8.474 0.00 .
463 118 121 CYS N N 120.023 0.04 .
464 119 122 GLU C C 176.188 0.02 .
465 119 122 GLU CA C 56.419 0.02 .
466 119 122 GLU CB C 30.186 0.04 .
467 119 122 GLU H H 8.562 0.01 .
468 119 122 GLU N N 123.965 0.02 .
469 120 123 GLU C C 175.731 0.01 .
470 120 123 GLU CA C 55.433 0.04 .
471 120 123 GLU CB C 29.932 0.01 .
472 120 123 GLU H H 8.471 0.00 .
473 120 123 GLU N N 122.181 0.05 .
474 121 124 GLU C C 176.336 0.00 .
475 121 124 GLU CA C 56.399 0.03 .
476 121 124 GLU CB C 30.342 0.01 .
477 121 124 GLU H H 8.525 0.01 .
478 121 124 GLU N N 123.336 0.03 .
479 122 125 GLU C C 175.903 0.01 .
480 122 125 GLU CA C 56.312 0.02 .
481 122 125 GLU CB C 30.336 0.01 .
482 122 125 GLU H H 8.488 0.00 .
483 122 125 GLU N N 122.521 0.05 .
484 123 126 PHE C C 175.704 0.02 .
485 123 126 PHE CA C 54.199 0.01 .
486 123 126 PHE CB C 41.01 0.00 .
487 123 126 PHE H H 8.349 0.00 .
488 123 126 PHE N N 121.756 0.04 .
489 124 127 GLU CA C 57.148 0.01 .
490 124 127 GLU CB C 29.53 0.00 .
491 124 127 GLU H H 8.071 0.00 .
492 124 127 GLU N N 121.743 0.03 .
493 125 128 PRO C C 177.035 0.00 .
494 125 128 PRO CA C 63.182 0.02 .
495 125 128 PRO CB C 32.205 0.00 .
496 126 129 SER C C 175.009 0.00 .
497 126 129 SER CA C 58.384 0.03 .
498 126 129 SER CB C 63.784 0.01 .
499 126 129 SER H H 8.502 0.00 .
500 126 129 SER N N 116.21 0.04 .
501 127 130 THR C C 174.182 0.00 .
502 127 130 THR CA C 58.416 0.03 .
503 127 130 THR CB C 69.834 0.00 .
504 127 130 THR H H 8.193 0.00 .
505 127 130 THR N N 116.48 0.03 .
506 128 131 GLN C C 176.235 0.03 .
507 128 131 GLN CA C 56.303 0.10 .
508 128 131 GLN CB C 30.47 0.00 .
509 128 131 GLN H H 8.46 0.01 .
510 128 131 GLN N N 122.978 0.05 .
511 129 132 TYR CA C 56.343 0.02 .
512 129 132 TYR CB C 30.369 0.02 .
513 129 132 TYR H H 8.452 0.00 .
514 129 132 TYR N N 122.631 0.04 .
515 130 133 GLU C C 175.668 0.10 .
516 130 133 GLU CA C 56.03 0.07 .
517 130 133 GLU CB C 30.535 0.14 .
518 130 133 GLU H H 8.43 0.01 .
519 130 133 GLU N N 122.861 0.06 .
520 131 134 TYR C C 176.327 0.01 .
521 131 134 TYR CA C 58.038 0.04 .
522 131 134 TYR CB C 38.945 0.09 .
523 131 134 TYR H H 8.148 0.00 .
524 131 134 TYR N N 121.602 0.04 .
525 132 135 GLY C C 174.216 0.01 .
526 132 135 GLY CA C 45.346 0.02 .
527 132 135 GLY H H 8.429 0.01 .
528 132 135 GLY N N 110.704 0.03 .
529 133 136 THR C C 174.849 0.00 .
530 133 136 THR CA C 61.686 0.02 .
531 133 136 THR CB C 70.123 0.00 .
532 133 136 THR H H 8.094 0.00 .
533 133 136 THR N N 113.062 0.04 .
534 134 137 GLU CA C 56.71 0.08 .
535 134 137 GLU CB C 30.139 0.00 .
536 134 137 GLU H H 8.62 0.00 .
537 134 137 GLU N N 122.728 0.06 .
538 135 138 ASP C C 175.961 0.00 .
539 135 138 ASP CA C 54.564 0.10 .
540 135 138 ASP CB C 33.254 0.00 .
541 135 138 ASP H H 8.321 0.00 .
542 135 138 ASP N N 121.327 0.08 .
543 136 139 ASP C C 176.155 0.05 .
544 136 139 ASP CA C 54.196 0.15 .
545 136 139 ASP H H 8.223 0.00 .
546 136 139 ASP N N 120.577 0.05 .
547 137 140 TYR C C 174.727 0.00 .
548 137 140 TYR CA C 55.521 0.00 .
549 137 140 TYR H H 8.529 0.00 .
550 137 140 TYR N N 119.966 0.05 .
551 139 142 GLY C C 173.579 0.01 .
552 139 142 GLY CA C 45.162 0.05 .
553 140 143 LYS C C 174.475 0.00 .
554 140 143 LYS CA C 54.221 0.00 .
555 140 143 LYS CB C 32.605 0.00 .
556 140 143 LYS H H 8.008 0.00 .
557 140 143 LYS N N 121.855 0.03 .
558 144 147 PHE C C 176.291 0.01 .
559 144 147 PHE CA C 57.885 0.02 .
560 144 147 PHE CB C 39.744 0.00 .
561 145 148 GLY C C 173.768 0.01 .
562 145 148 GLY CA C 45.277 0.02 .
563 145 148 GLY H H 8.344 0.00 .
564 145 148 GLY N N 110.756 0.02 .
565 146 149 ALA C C 178.105 0.01 .
566 146 149 ALA CA C 52.592 0.01 .
567 146 149 ALA CB C 19.474 0.00 .
568 146 149 ALA H H 8.134 0.00 .
569 146 149 ALA N N 123.806 0.03 .
570 147 150 THR C C 174.641 0.01 .
571 147 150 THR CA C 61.724 0.02 .
572 147 150 THR CB C 69.987 0.00 .
573 147 150 THR H H 8.197 0.00 .
574 147 150 THR N N 113.344 0.04 .
575 148 151 SER C C 174.144 0.01 .
576 148 151 SER CA C 58.278 0.02 .
577 148 151 SER CB C 63.95 0.01 .
578 148 151 SER H H 8.305 0.00 .
579 148 151 SER N N 118.193 0.04 .
580 149 152 ALA C C 177.223 0.01 .
581 149 152 ALA CA C 52.443 0.00 .
582 149 152 ALA CB C 19.339 0.01 .
583 149 152 ALA H H 8.325 0.00 .
584 149 152 ALA N N 126.331 0.02 .
585 150 153 ALA C C 177.509 0.01 .
586 150 153 ALA CA C 52.283 0.02 .
587 150 153 ALA CB C 19.177 0.01 .
588 150 153 ALA H H 8.201 0.00 .
589 150 153 ALA N N 123.443 0.04 .
590 151 154 LEU C C 177.109 0.00 .
591 151 154 LEU CA C 55.095 0.13 .
592 151 154 LEU CB C 42.407 0.07 .
593 151 154 LEU H H 8.174 0.00 .
594 151 154 LEU N N 121.885 0.04 .
595 152 155 GLN CA C 53.1 0.10 .
596 152 155 GLN CB C 29.883 0.00 .
597 152 155 GLN H H 7.948 0.00 .
598 152 155 GLN N N 119.791 0.04 .
599 153 156 PRO C C 176.949 0.00 .
600 153 156 PRO CA C 63.219 0.01 .
601 153 156 PRO CB C 32.192 0.00 .
602 154 157 GLU C C 176.433 0.10 .
603 154 157 GLU CA C 56.707 0.05 .
604 154 157 GLU CB C 30.229 0.00 .
605 154 157 GLU H H 8.577 0.00 .
606 154 157 GLU N N 121.351 0.03 .
607 155 158 GLU H H 8.295 0.00 .
608 155 158 GLU N N 121.19 0.03 .
609 156 159 GLU C C 175.765 0.01 .
610 156 159 GLU CA C 56.18 0.01 .
611 156 159 GLU CB C 30.261 0.00 .
612 157 160 GLN C C 175.087 0.01 .
613 157 160 GLN CA C 57.404 0.01 .
614 157 160 GLN H H 8.331 0.00 .
615 157 160 GLN N N 122.395 0.03 .
616 158 161 GLU C C 173.971 0.00 .
617 158 161 GLU CA C 53.712 0.04 .
618 158 161 GLU CB C 30.078 0.00 .
619 158 161 GLU H H 8.342 0.00 .
620 158 161 GLU N N 124.911 0.03 .
621 161 164 TRP C C 175.733 0.01 .
622 161 164 TRP CA C 57.154 0.00 .
623 161 164 TRP CB C 29.538 0.00 .
624 162 165 LEU C C 176.35 0.01 .
625 162 165 LEU CA C 54.776 0.01 .
626 162 165 LEU CB C 42.84 0.02 .
627 162 165 LEU H H 7.922 0.00 .
628 162 165 LEU N N 124.843 0.02 .
629 163 166 ASP C C 175.836 0.01 .
630 163 166 ASP CA C 54.061 0.02 .
631 163 166 ASP CB C 41.269 0.02 .
632 163 166 ASP H H 8.122 0.00 .
633 163 166 ASP N N 121.801 0.03 .
634 164 167 ASP C C 176.376 0.02 .
635 164 167 ASP CA C 54.387 0.04 .
636 164 167 ASP CB C 41.34 0.02 .
637 164 167 ASP H H 8.244 0.00 .
638 164 167 ASP N N 121.446 0.04 .
639 165 168 ASP C C 176.985 0.01 .
640 165 168 ASP CA C 54.576 0.03 .
641 165 168 ASP CB C 40.88 0.00 .
642 165 168 ASP H H 8.426 0.00 .
643 165 168 ASP N N 121.947 0.03 .
644 166 169 SER C C 175.12 0.01 .
645 166 169 SER CA C 59.458 0.05 .
646 166 169 SER CB C 63.691 0.01 .
647 166 169 SER H H 8.303 0.00 .
648 166 169 SER N N 116.28 0.03 .
649 167 170 GLN C C 176.111 0.01 .
650 167 170 GLN CA C 55.98 0.03 .
651 167 170 GLN CB C 29.154 0.00 .
652 167 170 GLN H H 8.292 0.00 .
653 167 170 GLN N N 121.232 0.04 .
654 168 171 GLN C C 176.226 0.02 .
655 168 171 GLN CA C 55.987 0.01 .
656 168 171 GLN CB C 29.454 0.00 .
657 168 171 GLN H H 8.258 0.00 .
658 168 171 GLN N N 120.788 0.04 .
659 169 172 THR C C 174.595 0.01 .
660 169 172 THR CA C 61.975 0.02 .
661 169 172 THR CB C 69.883 0.02 .
662 169 172 THR H H 8.253 0.00 .
663 169 172 THR N N 115.98 0.04 .
664 170 173 VAL C C 176.596 0.01 .
665 170 173 VAL CA C 62.484 0.03 .
666 170 173 VAL CB C 32.821 0.01 .
667 170 173 VAL H H 8.206 0.00 .
668 170 173 VAL N N 122.972 0.04 .
669 171 174 GLY C C 173.956 0.01 .
670 171 174 GLY CA C 45.191 0.02 .
671 171 174 GLY H H 8.488 0.00 .
672 171 174 GLY N N 112.614 0.03 .
673 172 175 GLN C C 176.088 0.01 .
674 172 175 GLN CA C 55.839 0.01 .
675 172 175 GLN CB C 29.615 0.00 .
676 172 175 GLN H H 8.288 0.00 .
677 172 175 GLN N N 120.109 0.04 .
678 173 176 GLN C C 175.763 0.01 .
679 173 176 GLN CA C 55.781 0.02 .
680 173 176 GLN CB C 29.563 0.01 .
681 173 176 GLN H H 8.557 0.00 .
682 173 176 GLN N N 122.112 0.04 .
683 174 177 ASP C C 176.839 0.01 .
684 174 177 ASP CA C 54.492 0.01 .
685 174 177 ASP CB C 41.294 0.00 .
686 174 177 ASP H H 8.501 0.00 .
687 174 177 ASP N N 122.203 0.03 .
688 175 178 GLY C C 174.558 0.03 .
689 175 178 GLY CA C 45.537 0.01 .
690 175 178 GLY H H 8.493 0.00 .
691 175 178 GLY N N 110.129 0.03 .
692 176 179 SER C C 174.872 0.01 .
693 176 179 SER CA C 58.719 0.01 .
694 176 179 SER CB C 63.967 0.01 .
695 176 179 SER H H 8.277 0.00 .
696 176 179 SER N N 115.855 0.03 .
697 177 180 GLU C C 176.305 0.02 .
698 177 180 GLU CA C 56.748 0.06 .
699 177 180 GLU CB C 30.131 0.00 .
700 177 180 GLU H H 8.605 0.00 .
701 177 180 GLU N N 122.643 0.03 .
702 178 181 ASP C C 176.052 0.02 .
703 178 181 ASP CA C 54.543 0.22 .
704 178 181 ASP CB C 41.099 0.01 .
705 178 181 ASP H H 8.321 0.00 .
706 178 181 ASP N N 121.242 0.05 .
707 179 182 ASN C C 175.395 0.01 .
708 179 182 ASN CA C 53.415 0.00 .
709 179 182 ASN CB C 38.874 0.00 .
710 179 182 ASN H H 8.354 0.00 .
711 179 182 ASN N N 119.401 0.03 .
712 180 183 GLN C C 176.394 0.01 .
713 180 183 GLN CA C 56.181 0.01 .
714 180 183 GLN CB C 29.352 0.00 .
715 180 183 GLN H H 8.418 0.00 .
716 180 183 GLN N N 120.364 0.04 .
717 181 184 THR C C 174.79 0.01 .
718 181 184 THR CA C 62.24 0.02 .
719 181 184 THR CB C 69.804 0.01 .
720 181 184 THR H H 8.266 0.00 .
721 181 184 THR N N 115.325 0.04 .
722 182 185 THR C C 174.564 0.01 .
723 182 185 THR CA C 61.939 0.02 .
724 182 185 THR CB C 69.886 0.02 .
725 182 185 THR H H 8.215 0.00 .
726 182 185 THR N N 116.945 0.03 .
727 183 186 THR C C 174.309 0.00 .
728 183 186 THR CA C 62.008 0.03 .
729 183 186 THR CB C 69.948 0.01 .
730 183 186 THR H H 8.224 0.00 .
731 183 186 THR N N 117.779 0.03 .
732 184 187 ILE C C 176.03 0.01 .
733 184 187 ILE CA C 61.118 0.06 .
734 184 187 ILE CB C 38.731 0.00 .
735 184 187 ILE H H 8.238 0.00 .
736 184 187 ILE N N 124.218 0.03 .
737 185 188 GLN C C 175.816 0.01 .
738 185 188 GLN CA C 55.635 0.01 .
739 185 188 GLN CB C 29.706 0.00 .
740 185 188 GLN H H 8.506 0.00 .
741 185 188 GLN N N 125.369 0.04 .
742 186 189 THR C C 174.139 0.00 .
743 186 189 THR CA C 62.119 0.02 .
744 186 189 THR CB C 69.875 0.02 .
745 186 189 THR H H 8.285 0.00 .
746 186 189 THR N N 117.721 0.04 .
747 187 190 ILE C C 175.899 0.01 .
748 187 190 ILE CA C 60.951 0.01 .
749 187 190 ILE CB C 38.779 0.01 .
750 187 190 ILE H H 8.297 0.00 .
751 187 190 ILE N N 124.804 0.03 .
752 188 191 VAL C C 175.788 0.03 .
753 188 191 VAL CA C 62.138 0.02 .
754 188 191 VAL CB C 32.855 0.00 .
755 188 191 VAL H H 8.275 0.00 .
756 188 191 VAL N N 125.692 0.09 .
757 189 192 GLU C C 176.116 0.01 .
758 189 192 GLU CA C 56.335 0.03 .
759 189 192 GLU CB C 30.608 0.00 .
760 189 192 GLU H H 8.492 0.00 .
761 189 192 GLU N N 126.016 0.04 .
762 190 193 VAL C C 175.893 0.01 .
763 190 193 VAL CA C 62.119 0.03 .
764 190 193 VAL CB C 32.913 0.00 .
765 190 193 VAL H H 8.281 0.00 .
766 190 193 VAL N N 122.666 0.04 .
767 191 194 GLN C C 173.95 0.00 .
768 191 194 GLN CA C 53.538 0.00 .
769 191 194 GLN CB C 28.871 0.00 .
770 191 194 GLN H H 8.53 0.00 .
771 191 194 GLN N N 125.999 0.04 .
772 192 195 PRO C C 176.656 0.01 .
773 192 195 PRO CA C 63.134 0.03 .
774 192 195 PRO CB C 32.201 0.00 .
775 193 196 GLN C C 175.847 0.01 .
776 193 196 GLN CA C 55.603 0.03 .
777 193 196 GLN CB C 29.424 0.03 .
778 193 196 GLN H H 8.498 0.00 .
779 193 196 GLN N N 121.002 0.04 .
780 194 197 LEU C C 177.283 0.02 .
781 194 197 LEU CA C 55.273 0.04 .
782 194 197 LEU CB C 42.582 0.03 .
783 194 197 LEU H H 8.316 0.00 .
784 194 197 LEU N N 124.305 0.06 .
785 195 198 GLU C C 176.349 0.00 .
786 195 198 GLU CA C 56.528 0.00 .
787 195 198 GLU CB C 30.227 0.00 .
788 195 198 GLU H H 8.454 0.00 .
789 195 198 GLU N N 121.926 0.04 .
790 196 199 MET C C 175.944 0.05 .
791 196 199 MET CA C 55.633 0.09 .
792 196 199 MET CB C 33.07 0.18 .
793 196 199 MET H H 8.281 0.00 .
794 196 199 MET N N 122.837 0.08 .
795 197 200 GLU C C 176.163 0.02 .
796 197 200 GLU CA C 56.491 0.02 .
797 197 200 GLU CB C 30.282 0.01 .
798 197 200 GLU H H 8.436 0.00 .
799 197 200 GLU N N 122.37 0.04 .
800 198 201 LEU C C 177.246 0.01 .
801 198 201 LEU CA C 54.999 0.03 .
802 198 201 LEU CB C 42.448 0.00 .
803 198 201 LEU H H 8.313 0.00 .
804 198 201 LEU N N 123.952 0.08 .
805 199 202 THR C C 172.668 0.00 .
806 199 202 THR CA C 59.884 0.01 .
807 199 202 THR CB C 69.792 0.00 .
808 199 202 THR H H 8.191 0.00 .
809 199 202 THR N N 118.245 0.03 .
810 200 203 PRO C C 176.71 0.01 .
811 200 203 PRO CA C 63.105 0.04 .
812 200 203 PRO CB C 32.215 0.00 .
813 201 204 VAL C C 176.243 0.03 .
814 201 204 VAL CA C 62.484 0.03 .
815 201 204 VAL CB C 32.736 0.01 .
816 201 204 VAL H H 8.282 0.00 .
817 201 204 VAL N N 121.635 0.04 .
818 202 205 VAL C C 175.851 0.00 .
819 202 205 VAL CA C 62.169 0.01 .
820 202 205 VAL CB C 32.867 0.00 .
821 202 205 VAL H H 8.278 0.00 .
822 202 205 VAL N N 125.426 0.05 .
823 203 206 GLN C C 175.787 0.01 .
824 203 206 GLN CA C 55.589 0.01 .
825 203 206 GLN CB C 29.814 0.01 .
826 203 206 GLN H H 8.529 0.00 .
827 203 206 GLN N N 125.357 0.06 .
828 204 207 THR C C 174.117 0.01 .
829 204 207 THR CA C 61.896 0.01 .
830 204 207 THR CB C 69.912 0.01 .
831 204 207 THR H H 8.335 0.00 .
832 204 207 THR N N 117.715 0.04 .
833 205 208 ILE C C 175.22 0.01 .
834 205 208 ILE CA C 61.183 0.02 .
835 205 208 ILE CB C 38.953 0.00 .
836 205 208 ILE H H 8.294 0.00 .
837 205 208 ILE N N 124.215 0.08 .
838 206 209 GLU C C 180.865 0.00 .
839 206 209 GLU CA C 58.02 0.01 .
840 206 209 GLU CB C 31.273 0.00 .
841 206 209 GLU H H 8.035 0.00 .
842 206 209 GLU N N 130.237 0.02 .
stop_
save_