data_25809
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 13C, 15N assignments of W60G mutant of human beta2-microglobulin
;
_BMRB_accession_number 25809
_BMRB_flat_file_name bmr25809.str
_Entry_type original
_Submission_date 2015-09-14
_Accession_date 2015-09-14
_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 Corazza Alessandra . .
2 Zanini Stefano . .
3 Esposito Gennaro . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 427
"13C chemical shifts" 375
"15N chemical shifts" 99
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-08-25 original BMRB .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
15480 '1H chemical shifts of W60G beta2-microglobulin'
17165 '1H, 13C, 15N chemical shifts of wt beta2-microglobulin'
5169 '1H chemical shifts of wt beta2-microglobulin'
stop_
_Original_release_date 2015-09-16
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Rational design of mutations that change the aggregation rate of a protein while maintaining its native structure and stability
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 27150430
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Camilloni Carlo . .
2 Sala 'Benedetta Maria' M. .
3 Sormanni Pietro . .
4 Porcari Riccardo . .
5 Corazza Alessandra . .
6 'De Rosa' Matteo . .
7 Zanini Stefano . .
8 Barbiroli Alberto . .
9 Esposito Gennaro . .
10 Bolognesi Martino . .
11 Bellotti Vittorio . .
12 Vendruscolo Michele . .
13 Ricagno Stefano . .
stop_
_Journal_abbreviation 'Sci. Rep.'
_Journal_name_full 'Scientific reports'
_Journal_volume 6
_Journal_issue .
_Journal_ISSN 2045-2322
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 25559
_Page_last 25559
_Year 2016
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name W60G_beta2-microglobulin
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
W60G_beta2-microglobulin $W60G_b2m
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
loop_
_Biological_function
'cell-mediated immunity'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_W60G_b2m
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common W60G_b2m
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
loop_
_Biological_function
'cell-mediated immunity'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 100
_Mol_residue_sequence
;
MIQRTPKIQVYSRHPAENGK
SNFLNCYVSGFHPSDIEVDL
LKNGERIEKVEHSDLSFSKD
GSFYLLYYTEFTPTEKDEYA
CRVNHVTLSQPKIVKWDRDM
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 0 MET 2 1 ILE 3 2 GLN 4 3 ARG 5 4 THR
6 5 PRO 7 6 LYS 8 7 ILE 9 8 GLN 10 9 VAL
11 10 TYR 12 11 SER 13 12 ARG 14 13 HIS 15 14 PRO
16 15 ALA 17 16 GLU 18 17 ASN 19 18 GLY 20 19 LYS
21 20 SER 22 21 ASN 23 22 PHE 24 23 LEU 25 24 ASN
26 25 CYS 27 26 TYR 28 27 VAL 29 28 SER 30 29 GLY
31 30 PHE 32 31 HIS 33 32 PRO 34 33 SER 35 34 ASP
36 35 ILE 37 36 GLU 38 37 VAL 39 38 ASP 40 39 LEU
41 40 LEU 42 41 LYS 43 42 ASN 44 43 GLY 45 44 GLU
46 45 ARG 47 46 ILE 48 47 GLU 49 48 LYS 50 49 VAL
51 50 GLU 52 51 HIS 53 52 SER 54 53 ASP 55 54 LEU
56 55 SER 57 56 PHE 58 57 SER 59 58 LYS 60 59 ASP
61 60 GLY 62 61 SER 63 62 PHE 64 63 TYR 65 64 LEU
66 65 LEU 67 66 TYR 68 67 TYR 69 68 THR 70 69 GLU
71 70 PHE 72 71 THR 73 72 PRO 74 73 THR 75 74 GLU
76 75 LYS 77 76 ASP 78 77 GLU 79 78 TYR 80 79 ALA
81 80 CYS 82 81 ARG 83 82 VAL 84 83 ASN 85 84 HIS
86 85 VAL 87 86 THR 88 87 LEU 89 88 SER 90 89 GLN
91 90 PRO 92 91 LYS 93 92 ILE 94 93 VAL 95 94 LYS
96 95 TRP 97 96 ASP 98 97 ARG 99 98 ASP 100 99 MET
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
$W60G_b2m Human 9606 Eukaryota Metazoa Homo sapiens
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
$W60G_b2m 'recombinant technology' . Escherichia coli BL21DE3 PHN1
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
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$W60G_b2m 0.7 mM 0.5 0.9 '[U-98% 13C; U-98% 15N]'
D2O 5 % . . '[U-99% 2H]'
'sodium phosphate' 70 mM . . 'natural abundance'
'sodium chloride' 100 mM . . 'natural abundance'
H2O 95 % . . 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 500
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_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_2D_1H-15N_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_3D_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_H(C)CH-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(C)CH-TOCSY'
_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' 0.19 . M
pH 6.6 0.1 pH
pressure 1 . atm
temperature 310 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 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_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$SPARKY
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCA'
'3D HN(CO)CA'
'3D CBCA(CO)NH'
'3D HNCO'
'3D HCCH-TOCSY'
'3D H(C)CH-TOCSY'
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 W60G_beta2-microglobulin
_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 ILE HA H 4.191 0.0004 .
2 1 2 ILE HB H 1.768 0.0011 .
3 1 2 ILE HG12 H 1.437 0.0029 .
4 1 2 ILE HG13 H 1.153 0.0057 .
5 1 2 ILE HG2 H 0.8540 0.0045 .
6 1 2 ILE HD1 H 0.8262 0.0050 .
7 1 2 ILE C C 175.5 0.0000 .
8 1 2 ILE CA C 60.91 0.0349 .
9 1 2 ILE CB C 38.62 0.0787 .
10 1 2 ILE CG1 C 27.01 0.1353 .
11 1 2 ILE CG2 C 17.10 0.0878 .
12 1 2 ILE CD1 C 12.73 0.1326 .
13 2 3 GLN H H 8.293 0.0405 .
14 2 3 GLN HA H 4.636 0.0079 .
15 2 3 GLN HB2 H 2.087 0.0039 .
16 2 3 GLN HB3 H 2.087 0.0039 .
17 2 3 GLN HG2 H 2.546 0.0017 .
18 2 3 GLN HG3 H 2.382 0.0015 .
19 2 3 GLN HE21 H 7.349 0.0000 .
20 2 3 GLN HE22 H 6.624 0.0000 .
21 2 3 GLN C C 175.8 0.0000 .
22 2 3 GLN CA C 55.60 0.1131 .
23 2 3 GLN CB C 29.57 0.1394 .
24 2 3 GLN CG C 33.91 0.0741 .
25 2 3 GLN N N 123.7 0.2845 .
26 2 3 GLN NE2 N 110.4 0.0005 .
27 3 4 ARG H H 9.283 0.0298 .
28 3 4 ARG HA H 4.816 0.0043 .
29 3 4 ARG HB2 H 2.207 0.0252 .
30 3 4 ARG HB3 H 1.829 0.0000 .
31 3 4 ARG HG2 H 1.716 0.0066 .
32 3 4 ARG HG3 H 1.609 0.0507 .
33 3 4 ARG HD2 H 3.118 0.0037 .
34 3 4 ARG HD3 H 3.056 0.0140 .
35 3 4 ARG C C 175.1 0.0000 .
36 3 4 ARG CA C 55.16 0.2240 .
37 3 4 ARG CB C 33.79 0.1087 .
38 3 4 ARG CG C 26.83 0.1381 .
39 3 4 ARG CD C 43.63 0.1099 .
40 3 4 ARG N N 123.1 0.2134 .
41 4 5 THR H H 8.224 0.0290 .
42 4 5 THR HA H 5.018 0.0000 .
43 4 5 THR HB H 4.088 0.0000 .
44 4 5 THR HG2 H 1.317 0.0005 .
45 4 5 THR CA C 58.97 0.0703 .
46 4 5 THR CB C 70.80 0.4849 .
47 4 5 THR CG2 C 20.62 0.1128 .
48 4 5 THR N N 119.5 0.1964 .
49 5 6 PRO HA H 4.426 0.0021 .
50 5 6 PRO HB2 H 1.539 0.0192 .
51 5 6 PRO HB3 H 1.539 0.0192 .
52 5 6 PRO HG2 H 1.678 0.0015 .
53 5 6 PRO HG3 H 1.124 0.0030 .
54 5 6 PRO HD2 H 3.659 0.0059 .
55 5 6 PRO HD3 H 3.659 0.0059 .
56 5 6 PRO C C 175.9 0.0000 .
57 5 6 PRO CA C 62.38 0.0964 .
58 5 6 PRO CB C 31.90 0.1151 .
59 5 6 PRO CG C 26.78 0.1550 .
60 5 6 PRO CD C 50.23 0.0773 .
61 6 7 LYS H H 9.118 0.0277 .
62 6 7 LYS HA H 4.510 0.0038 .
63 6 7 LYS HB2 H 1.781 0.0099 .
64 6 7 LYS HB3 H 1.781 0.0099 .
65 6 7 LYS HG2 H 1.516 0.0101 .
66 6 7 LYS HG3 H 1.399 0.0028 .
67 6 7 LYS HD2 H 1.689 0.0115 .
68 6 7 LYS HD3 H 1.689 0.0115 .
69 6 7 LYS HE2 H 2.993 0.0073 .
70 6 7 LYS HE3 H 2.993 0.0073 .
71 6 7 LYS C C 176.2 0.0000 .
72 6 7 LYS CA C 55.69 0.1876 .
73 6 7 LYS CB C 32.93 0.4414 .
74 6 7 LYS CG C 24.75 0.1425 .
75 6 7 LYS CD C 28.89 0.1233 .
76 6 7 LYS CE C 41.91 0.0356 .
77 6 7 LYS N N 124.4 0.1936 .
78 7 8 ILE H H 8.341 0.0288 .
79 7 8 ILE HA H 4.784 0.0019 .
80 7 8 ILE HB H 1.655 0.0007 .
81 7 8 ILE HG2 H 0.7795 0.0056 .
82 7 8 ILE HD1 H 0.7300 0.0050 .
83 7 8 ILE C C 174.9 0.0000 .
84 7 8 ILE CA C 61.11 0.1338 .
85 7 8 ILE CB C 41.64 0.1221 .
86 7 8 ILE CG1 C 27.62 0.0435 .
87 7 8 ILE CG2 C 18.28 0.1152 .
88 7 8 ILE CD1 C 15.10 0.1376 .
89 7 8 ILE N N 124.5 0.2009 .
90 8 9 GLN H H 8.975 0.0294 .
91 8 9 GLN HA H 4.941 0.0005 .
92 8 9 GLN HB2 H 2.381 0.0000 .
93 8 9 GLN HB3 H 2.284 0.0000 .
94 8 9 GLN HG2 H 2.459 0.0012 .
95 8 9 GLN HE21 H 7.463 0.0000 .
96 8 9 GLN HE22 H 6.726 0.0000 .
97 8 9 GLN C C 173.9 0.0000 .
98 8 9 GLN CA C 54.75 0.0250 .
99 8 9 GLN CB C 33.07 0.1793 .
100 8 9 GLN CG C 34.20 0.0885 .
101 8 9 GLN N N 127.1 0.1872 .
102 8 9 GLN NE2 N 112.1 0.0690 .
103 9 10 VAL H H 8.988 0.0290 .
104 9 10 VAL HA H 5.354 0.0021 .
105 9 10 VAL HB H 2.048 0.0042 .
106 9 10 VAL HG1 H 0.9875 0.0033 .
107 9 10 VAL HG2 H 0.9237 0.0005 .
108 9 10 VAL C C 175.1 0.0000 .
109 9 10 VAL CA C 60.37 0.1332 .
110 9 10 VAL CB C 33.91 0.2076 .
111 9 10 VAL CG1 C 23.86 0.1822 .
112 9 10 VAL CG2 C 21.20 0.3662 .
113 9 10 VAL N N 125.3 0.2017 .
114 10 11 TYR H H 8.399 0.0289 .
115 10 11 TYR HA H 5.322 0.0110 .
116 10 11 TYR HB3 H 3.208 0.0000 .
117 10 11 TYR C C 173.5 0.0000 .
118 10 11 TYR CA C 56.03 0.0753 .
119 10 11 TYR CB C 39.11 0.1117 .
120 10 11 TYR N N 122.6 0.1986 .
121 11 12 SER H H 9.287 0.0295 .
122 11 12 SER HA H 5.302 0.0030 .
123 11 12 SER HB2 H 3.671 0.0000 .
124 11 12 SER HB3 H 4.443 0.0000 .
125 11 12 SER C C 174.6 0.0000 .
126 11 12 SER CA C 56.26 0.1380 .
127 11 12 SER CB C 64.94 0.1048 .
128 11 12 SER N N 116.9 0.2171 .
129 12 13 ARG H H 8.805 0.0284 .
130 12 13 ARG HA H 3.926 0.0014 .
131 12 13 ARG HB2 H 1.952 0.0065 .
132 12 13 ARG HB3 H 1.787 0.0115 .
133 12 13 ARG HG2 H 1.507 0.0005 .
134 12 13 ARG C C 175.3 0.0000 .
135 12 13 ARG CA C 58.94 0.1870 .
136 12 13 ARG CB C 33.06 0.2970 .
137 12 13 ARG CG C 24.85 0.3001 .
138 12 13 ARG CD C 43.54 0.1527 .
139 12 13 ARG N N 123.0 0.2005 .
140 13 14 HIS H H 8.247 0.0248 .
141 13 14 HIS HA H 5.349 0.0035 .
142 13 14 HIS HB2 H 3.255 0.0000 .
143 13 14 HIS HB3 H 2.919 0.0000 .
144 13 14 HIS CA C 52.36 0.2606 .
145 13 14 HIS CB C 30.19 0.0667 .
146 13 14 HIS N N 114.9 0.1998 .
147 14 15 PRO HA H 4.535 0.0049 .
148 14 15 PRO HB2 H 2.436 0.0049 .
149 14 15 PRO HB3 H 1.952 0.0067 .
150 14 15 PRO HG2 H 2.244 0.0005 .
151 14 15 PRO HG3 H 2.101 0.0015 .
152 14 15 PRO CA C 63.81 0.1155 .
153 14 15 PRO CB C 31.46 0.1203 .
154 14 15 PRO CG C 27.83 0.1868 .
155 14 15 PRO CD C 50.63 0.0525 .
156 15 16 ALA HA H 4.110 0.0025 .
157 15 16 ALA HB H 1.695 0.0010 .
158 15 16 ALA C C 176.8 0.0000 .
159 15 16 ALA CA C 53.01 0.2825 .
160 15 16 ALA CB C 19.40 0.3754 .
161 16 17 GLU H H 8.803 0.0286 .
162 16 17 GLU HA H 4.408 0.0014 .
163 16 17 GLU HB2 H 1.878 0.0000 .
164 16 17 GLU HB3 H 1.878 0.0000 .
165 16 17 GLU HG3 H 2.168 0.0042 .
166 16 17 GLU C C 175.3 0.0000 .
167 16 17 GLU CA C 54.92 0.0712 .
168 16 17 GLU CB C 32.15 0.2665 .
169 16 17 GLU CG C 36.14 0.0747 .
170 16 17 GLU N N 124.3 0.1897 .
171 17 18 ASN H H 8.687 0.0301 .
172 17 18 ASN HA H 4.497 0.0000 .
173 17 18 ASN HB2 H 2.895 0.0000 .
174 17 18 ASN HB3 H 2.690 0.0000 .
175 17 18 ASN HD21 H 7.489 0.0000 .
176 17 18 ASN HD22 H 7.037 0.0000 .
177 17 18 ASN C C 177.3 0.0000 .
178 17 18 ASN CA C 54.15 0.0477 .
179 17 18 ASN CB C 36.99 0.1535 .
180 17 18 ASN N N 123.1 0.2115 .
181 17 18 ASN ND2 N 112.1 0.0485 .
182 18 19 GLY H H 8.759 0.0287 .
183 18 19 GLY HA2 H 4.183 0.0000 .
184 18 19 GLY HA3 H 3.540 0.0000 .
185 18 19 GLY C C 173.3 0.0000 .
186 18 19 GLY CA C 45.23 0.0713 .
187 18 19 GLY N N 109.1 0.1887 .
188 19 20 LYS H H 7.771 0.0304 .
189 19 20 LYS HA H 4.674 0.0062 .
190 19 20 LYS HB3 H 1.780 0.0040 .
191 19 20 LYS HD2 H 1.639 0.0250 .
192 19 20 LYS C C 175.4 0.0000 .
193 19 20 LYS CA C 54.09 0.1542 .
194 19 20 LYS CB C 33.49 0.0780 .
195 19 20 LYS CG C 24.36 0.0480 .
196 19 20 LYS CD C 28.48 0.3463 .
197 19 20 LYS N N 121.1 0.2265 .
198 20 21 SER H H 8.283 0.0287 .
199 20 21 SER HA H 4.258 0.0005 .
200 20 21 SER HB2 H 3.750 0.0010 .
201 20 21 SER C C 173.4 0.0000 .
202 20 21 SER CA C 59.73 0.2605 .
203 20 21 SER CB C 63.02 0.1916 .
204 20 21 SER N N 119.9 0.1969 .
205 21 22 ASN H H 8.837 0.0285 .
206 21 22 ASN HA H 4.885 0.0015 .
207 21 22 ASN HB3 H 2.556 0.0000 .
208 21 22 ASN HD21 H 7.683 0.0000 .
209 21 22 ASN HD22 H 7.395 0.0000 .
210 21 22 ASN C C 173.7 0.0000 .
211 21 22 ASN CA C 51.00 0.0292 .
212 21 22 ASN CB C 41.77 0.0533 .
213 21 22 ASN N N 126.7 0.1995 .
214 21 22 ASN ND2 N 112.2 0.0050 .
215 22 23 PHE H H 10.28 0.0278 .
216 22 23 PHE HA H 5.441 0.0000 .
217 22 23 PHE HB3 H 2.649 0.0000 .
218 22 23 PHE C C 173.6 0.0000 .
219 22 23 PHE CA C 57.39 0.0660 .
220 22 23 PHE CB C 43.30 0.0762 .
221 22 23 PHE N N 119.8 0.1936 .
222 23 24 LEU H H 8.926 0.0278 .
223 23 24 LEU HA H 3.694 0.0018 .
224 23 24 LEU HB2 H 0.8020 0.0020 .
225 23 24 LEU HB3 H 0.4130 1.2270 .
226 23 24 LEU HG H 0.5995 0.0005 .
227 23 24 LEU HD1 H 0.01275 0.0004 .
228 23 24 LEU HD2 H 0.01275 0.0004 .
229 23 24 LEU C C 173.3 0.0000 .
230 23 24 LEU CA C 52.98 0.0905 .
231 23 24 LEU CB C 41.43 0.0391 .
232 23 24 LEU CG C 25.81 0.1595 .
233 23 24 LEU CD1 C 25.91 0.0087 .
234 23 24 LEU CD2 C 21.04 1.1861 .
235 23 24 LEU N N 127.2 0.1941 .
236 24 25 ASN H H 8.150 0.0295 .
237 24 25 ASN HA H 5.383 0.0000 .
238 24 25 ASN HB2 H 1.459 0.0000 .
239 24 25 ASN HB3 H 1.850 0.0000 .
240 24 25 ASN HD21 H 5.734 0.0000 .
241 24 25 ASN HD22 H 5.456 0.0000 .
242 24 25 ASN C C 173.4 0.0000 .
243 24 25 ASN CA C 51.39 0.0470 .
244 24 25 ASN CB C 41.26 0.0229 .
245 24 25 ASN N N 121.7 0.1967 .
246 24 25 ASN ND2 N 107.4 0.0460 .
247 25 26 CYS H H 9.564 0.0281 .
248 25 26 CYS HA H 5.164 0.0010 .
249 25 26 CYS HB2 H 3.294 0.0000 .
250 25 26 CYS C C 171.5 0.0000 .
251 25 26 CYS CA C 53.77 0.0575 .
252 25 26 CYS CB C 41.30 0.0556 .
253 25 26 CYS N N 120.9 0.1971 .
254 26 27 TYR H H 9.615 0.0286 .
255 26 27 TYR HA H 5.455 0.0000 .
256 26 27 TYR HB2 H 3.231 0.0000 .
257 26 27 TYR HB3 H 3.231 0.0000 .
258 26 27 TYR C C 174.4 0.0000 .
259 26 27 TYR CA C 56.02 0.0761 .
260 26 27 TYR CB C 40.75 0.0269 .
261 26 27 TYR N N 129.9 0.1977 .
262 27 28 VAL H H 8.826 0.0285 .
263 27 28 VAL HA H 5.199 0.0016 .
264 27 28 VAL HB H 1.940 0.0000 .
265 27 28 VAL HG1 H 0.7610 0.0000 .
266 27 28 VAL HG2 H 0.9230 0.0007 .
267 27 28 VAL C C 174.6 0.0000 .
268 27 28 VAL CA C 59.76 0.0456 .
269 27 28 VAL CB C 33.27 0.1123 .
270 27 28 VAL CG1 C 23.33 0.1132 .
271 27 28 VAL CG2 C 21.88 0.6113 .
272 27 28 VAL N N 129.3 0.1981 .
273 28 29 SER H H 9.050 0.0327 .
274 28 29 SER HA H 5.559 0.0000 .
275 28 29 SER HB2 H 3.894 0.0000 .
276 28 29 SER C C 174.5 0.0000 .
277 28 29 SER CA C 57.00 0.0851 .
278 28 29 SER CB C 67.43 0.0907 .
279 28 29 SER N N 117.8 0.2547 .
280 29 30 GLY H H 8.121 0.0278 .
281 29 30 GLY HA3 H 3.888 0.0000 .
282 29 30 GLY C C 173.4 0.0000 .
283 29 30 GLY CA C 46.14 0.0339 .
284 29 30 GLY N N 107.9 0.1848 .
285 30 31 PHE H H 7.149 0.0330 .
286 30 31 PHE HA H 4.875 0.0000 .
287 30 31 PHE HB2 H 2.342 0.0000 .
288 30 31 PHE HB3 H 2.007 0.0000 .
289 30 31 PHE C C 174.4 0.0000 .
290 30 31 PHE CA C 53.66 0.0862 .
291 30 31 PHE CB C 41.76 0.1006 .
292 30 31 PHE N N 111.3 0.2130 .
293 31 32 HIS H H 8.558 0.0299 .
294 31 32 HIS HB3 H 3.163 0.0000 .
295 31 32 HIS CA C 57.67 0.0000 .
296 31 32 HIS CB C 33.78 0.0000 .
297 31 32 HIS N N 119.9 0.2094 .
298 32 33 PRO HA H 3.805 0.0005 .
299 32 33 PRO HG2 H 2.047 0.0022 .
300 32 33 PRO HG3 H 1.702 0.0025 .
301 32 33 PRO HD2 H 3.738 0.0010 .
302 32 33 PRO HD3 H 3.629 0.0000 .
303 32 33 PRO C C 176.8 0.0000 .
304 32 33 PRO CA C 62.48 0.0726 .
305 32 33 PRO CB C 34.76 0.0235 .
306 32 33 PRO CG C 24.80 0.0841 .
307 32 33 PRO CD C 50.27 0.1358 .
308 33 34 SER H H 8.266 0.0314 .
309 33 34 SER HA H 3.599 0.0005 .
310 33 34 SER HB2 H 3.295 0.0000 .
311 33 34 SER HB3 H 1.981 0.0030 .
312 33 34 SER C C 173.6 0.0000 .
313 33 34 SER CA C 60.49 0.1275 .
314 33 34 SER CB C 62.34 0.1479 .
315 33 34 SER N N 112.4 0.2044 .
316 34 35 ASP H H 7.162 0.0294 .
317 34 35 ASP HA H 4.403 0.0000 .
318 34 35 ASP HB2 H 2.453 0.0000 .
319 34 35 ASP HB3 H 2.361 0.0000 .
320 34 35 ASP C C 174.1 0.0000 .
321 34 35 ASP CA C 54.73 0.0455 .
322 34 35 ASP CB C 40.38 0.0595 .
323 34 35 ASP N N 120.1 0.1933 .
324 35 36 ILE H H 7.872 0.0288 .
325 35 36 ILE HA H 4.551 0.0010 .
326 35 36 ILE HB H 1.399 0.0036 .
327 35 36 ILE HG2 H 0.5673 0.0042 .
328 35 36 ILE C C 171.8 0.0000 .
329 35 36 ILE CA C 60.67 0.0711 .
330 35 36 ILE CB C 40.76 0.0637 .
331 35 36 ILE CG1 C 28.49 0.0728 .
332 35 36 ILE CG2 C 15.01 0.1571 .
333 35 36 ILE CD1 C 12.73 0.0589 .
334 35 36 ILE N N 123.6 0.2033 .
335 36 37 GLU H H 7.925 0.0319 .
336 36 37 GLU HB2 H 1.955 0.0050 .
337 36 37 GLU HB3 H 1.955 0.0050 .
338 36 37 GLU HG2 H 2.080 0.0022 .
339 36 37 GLU HG3 H 2.080 0.0022 .
340 36 37 GLU C C 174.3 0.0000 .
341 36 37 GLU CA C 54.77 0.1355 .
342 36 37 GLU CB C 32.24 0.2525 .
343 36 37 GLU CG C 35.84 0.1228 .
344 36 37 GLU N N 125.4 0.2280 .
345 37 38 VAL H H 7.896 0.0334 .
346 37 38 VAL HA H 4.646 0.0065 .
347 37 38 VAL HB H 0.4560 0.0070 .
348 37 38 VAL HG1 H 0.2510 0.0064 .
349 37 38 VAL HG2 H 0.4940 0.0000 .
350 37 38 VAL C C 173.5 0.0000 .
351 37 38 VAL CA C 60.57 0.1234 .
352 37 38 VAL CB C 33.86 0.0836 .
353 37 38 VAL CG1 C 21.34 0.0553 .
354 37 38 VAL CG2 C 21.49 0.1349 .
355 37 38 VAL N N 125.1 0.2211 .
356 38 39 ASP H H 8.784 0.0274 .
357 38 39 ASP HA H 4.965 0.0020 .
358 38 39 ASP HB2 H 2.404 0.0000 .
359 38 39 ASP HB3 H 2.184 0.0000 .
360 38 39 ASP C C 174.4 0.0000 .
361 38 39 ASP CA C 52.44 0.0678 .
362 38 39 ASP CB C 45.81 0.0494 .
363 38 39 ASP N N 122.8 0.1950 .
364 39 40 LEU H H 8.994 0.0296 .
365 39 40 LEU C C 174.6 0.0000 .
366 39 40 LEU CA C 53.48 0.0911 .
367 39 40 LEU CB C 43.56 0.0000 .
368 39 40 LEU N N 121.2 0.2054 .
369 40 41 LEU H H 8.909 0.0297 .
370 40 41 LEU C C 175.5 0.0000 .
371 40 41 LEU CA C 52.74 0.1667 .
372 40 41 LEU CB C 45.48 0.0000 .
373 40 41 LEU N N 120.3 0.2173 .
374 41 42 LYS H H 8.769 0.0281 .
375 41 42 LYS HB2 H 1.761 0.0000 .
376 41 42 LYS HG2 H 0.8320 0.0127 .
377 41 42 LYS HE2 H 2.947 0.0000 .
378 41 42 LYS HE3 H 2.947 0.0000 .
379 41 42 LYS C C 176.4 0.0000 .
380 41 42 LYS CA C 54.06 0.1111 .
381 41 42 LYS CB C 33.77 0.2185 .
382 41 42 LYS CG C 25.59 0.0833 .
383 41 42 LYS CE C 42.28 0.0065 .
384 41 42 LYS N N 121.0 0.2187 .
385 42 43 ASN H H 9.674 0.0309 .
386 42 43 ASN HA H 4.364 0.0000 .
387 42 43 ASN HD21 H 7.881 0.0000 .
388 42 43 ASN HD22 H 7.628 0.0000 .
389 42 43 ASN C C 175.6 0.0000 .
390 42 43 ASN CA C 54.29 0.0523 .
391 42 43 ASN CB C 36.99 0.0155 .
392 42 43 ASN N N 128.2 0.2088 .
393 42 43 ASN ND2 N 117.5 0.0055 .
394 43 44 GLY H H 8.744 0.0282 .
395 43 44 GLY HA3 H 3.330 0.0000 .
396 43 44 GLY C C 173.1 0.0000 .
397 43 44 GLY CA C 45.23 0.0661 .
398 43 44 GLY N N 102.4 0.1975 .
399 44 45 GLU H H 7.826 0.0735 .
400 44 45 GLU HA H 4.588 0.0015 .
401 44 45 GLU HB2 H 2.043 0.0000 .
402 44 45 GLU HG2 H 2.369 0.0055 .
403 44 45 GLU HG3 H 2.171 0.0000 .
404 44 45 GLU C C 175.7 0.0000 .
405 44 45 GLU CA C 54.36 0.2360 .
406 44 45 GLU CB C 31.57 0.0462 .
407 44 45 GLU CG C 36.31 0.1738 .
408 44 45 GLU N N 121.1 0.2402 .
409 45 46 ARG H H 8.599 0.0287 .
410 45 46 ARG C C 176.3 0.0000 .
411 45 46 ARG CA C 57.49 0.0311 .
412 45 46 ARG CB C 30.27 0.0000 .
413 45 46 ARG N N 124.5 0.2068 .
414 46 47 ILE H H 8.733 0.0295 .
415 46 47 ILE HA H 3.986 0.0024 .
416 46 47 ILE HB H 1.539 0.0026 .
417 46 47 ILE HG12 H 1.694 0.0000 .
418 46 47 ILE HG13 H 1.034 0.0000 .
419 46 47 ILE HG2 H 0.9703 0.0060 .
420 46 47 ILE HD1 H 0.8557 0.0054 .
421 46 47 ILE C C 176.1 0.0000 .
422 46 47 ILE CA C 61.67 0.0754 .
423 46 47 ILE CB C 38.54 0.0640 .
424 46 47 ILE CG1 C 27.91 0.1664 .
425 46 47 ILE CG2 C 17.65 0.1518 .
426 46 47 ILE CD1 C 13.61 0.1789 .
427 46 47 ILE N N 128.5 0.2187 .
428 47 48 GLU H H 8.425 0.0286 .
429 47 48 GLU HA H 4.218 0.0000 .
430 47 48 GLU HG2 H 2.270 0.0179 .
431 47 48 GLU HG3 H 2.356 0.0035 .
432 47 48 GLU C C 177.2 0.0000 .
433 47 48 GLU CA C 58.51 0.0934 .
434 47 48 GLU CB C 30.11 0.1030 .
435 47 48 GLU CG C 36.16 0.1690 .
436 47 48 GLU N N 126.4 0.2014 .
437 48 49 LYS H H 7.904 0.0288 .
438 48 49 LYS HA H 4.522 0.0000 .
439 48 49 LYS HB2 H 1.941 0.0033 .
440 48 49 LYS HB3 H 1.781 0.0017 .
441 48 49 LYS HD2 H 1.726 0.0000 .
442 48 49 LYS HD3 H 1.726 0.0000 .
443 48 49 LYS C C 174.5 0.0000 .
444 48 49 LYS CA C 55.60 0.0650 .
445 48 49 LYS CB C 30.77 0.1140 .
446 48 49 LYS CG C 24.49 0.0000 .
447 48 49 LYS CD C 29.02 0.0000 .
448 48 49 LYS CE C 42.01 0.0120 .
449 48 49 LYS N N 119.6 0.1976 .
450 49 50 VAL H H 7.761 0.0274 .
451 49 50 VAL HA H 4.404 0.0009 .
452 49 50 VAL HB H 2.123 0.0000 .
453 49 50 VAL HG1 H 1.093 0.0005 .
454 49 50 VAL HG2 H 1.037 0.0012 .
455 49 50 VAL C C 174.7 0.0000 .
456 49 50 VAL CA C 60.64 0.0961 .
457 49 50 VAL CB C 34.49 0.1587 .
458 49 50 VAL CG1 C 22.36 0.0099 .
459 49 50 VAL CG2 C 21.31 0.1404 .
460 49 50 VAL N N 121.8 0.2124 .
461 50 51 GLU H H 8.384 0.0278 .
462 50 51 GLU HA H 4.475 0.0024 .
463 50 51 GLU HB2 H 0.7625 0.0000 .
464 50 51 GLU HB3 H 0.7625 0.0005 .
465 50 51 GLU C C 174.2 0.0000 .
466 50 51 GLU CA C 54.12 0.0617 .
467 50 51 GLU CB C 32.10 0.1421 .
468 50 51 GLU CG C 36.04 0.0827 .
469 50 51 GLU N N 125.0 0.2046 .
470 51 52 HIS H H 8.047 0.0309 .
471 51 52 HIS HA H 5.478 0.0130 .
472 51 52 HIS HB2 H 2.453 0.0000 .
473 51 52 HIS C C 174.9 0.0000 .
474 51 52 HIS CA C 53.47 0.1432 .
475 51 52 HIS CB C 30.21 0.0984 .
476 51 52 HIS N N 111.7 0.2125 .
477 52 53 SER H H 9.048 0.0288 .
478 52 53 SER HA H 4.690 0.0040 .
479 52 53 SER HB2 H 4.519 0.0000 .
480 52 53 SER HB3 H 4.130 0.0000 .
481 52 53 SER C C 174.7 0.0000 .
482 52 53 SER CA C 57.37 0.1497 .
483 52 53 SER CB C 65.55 0.0722 .
484 52 53 SER N N 116.8 0.2059 .
485 53 54 ASP H H 8.529 0.0318 .
486 53 54 ASP HA H 4.795 0.0000 .
487 53 54 ASP HB2 H 2.767 0.0000 .
488 53 54 ASP C C 175.7 0.0000 .
489 53 54 ASP CA C 54.35 0.0471 .
490 53 54 ASP CB C 40.91 0.1065 .
491 53 54 ASP N N 120.0 0.1745 .
492 54 55 LEU H H 8.675 0.0437 .
493 54 55 LEU HA H 4.322 0.0017 .
494 54 55 LEU HB2 H 1.802 0.0058 .
495 54 55 LEU HG H 1.798 0.0000 .
496 54 55 LEU HD1 H 0.9370 0.0000 .
497 54 55 LEU HD2 H 0.9967 0.0005 .
498 54 55 LEU C C 172.8 0.0000 .
499 54 55 LEU CA C 56.43 0.0792 .
500 54 55 LEU CB C 42.40 0.1050 .
501 54 55 LEU CG C 27.32 0.0000 .
502 54 55 LEU CD1 C 25.49 0.2983 .
503 54 55 LEU CD2 C 24.17 0.0339 .
504 54 55 LEU N N 125.9 0.1518 .
505 55 56 SER H H 8.047 0.0374 .
506 55 56 SER HB2 H 3.340 0.0000 .
507 55 56 SER HB3 H 2.624 0.0010 .
508 55 56 SER C C 171.0 0.0000 .
509 55 56 SER CA C 57.23 0.0612 .
510 55 56 SER CB C 64.92 0.1224 .
511 55 56 SER N N 122.3 0.2182 .
512 56 57 PHE H H 8.019 0.0297 .
513 56 57 PHE HA H 5.149 0.0000 .
514 56 57 PHE C C 175.9 0.0000 .
515 56 57 PHE CA C 55.53 0.0160 .
516 56 57 PHE CB C 41.00 0.0250 .
517 56 57 PHE N N 119.3 0.2002 .
518 57 58 SER H H 8.831 0.0300 .
519 57 58 SER HA H 4.736 0.0000 .
520 57 58 SER HB2 H 3.876 0.0010 .
521 57 58 SER HB3 H 3.644 0.0000 .
522 57 58 SER CA C 56.81 0.0991 .
523 57 58 SER CB C 64.62 0.4151 .
524 57 58 SER N N 119.8 0.2121 .
525 58 59 LYS HB2 H 1.871 0.0019 .
526 58 59 LYS HB3 H 1.871 0.0019 .
527 58 59 LYS HD2 H 1.702 0.0000 .
528 58 59 LYS HD3 H 1.702 0.0000 .
529 58 59 LYS HE2 H 3.013 0.0005 .
530 58 59 LYS HE3 H 3.013 0.0005 .
531 58 59 LYS C C 176.7 0.0000 .
532 58 59 LYS CA C 58.58 0.0787 .
533 58 59 LYS CB C 31.95 0.2277 .
534 58 59 LYS CG C 24.32 0.0000 .
535 58 59 LYS CD C 28.92 0.0770 .
536 58 59 LYS CE C 41.89 0.0269 .
537 59 60 ASP H H 7.727 0.0295 .
538 59 60 ASP HA H 4.469 0.0000 .
539 59 60 ASP HB2 H 2.926 0.0000 .
540 59 60 ASP HB3 H 2.521 0.0000 .
541 59 60 ASP C C 176.8 0.0000 .
542 59 60 ASP CA C 53.29 0.0242 .
543 59 60 ASP CB C 39.81 0.0158 .
544 59 60 ASP N N 116.2 0.2160 .
545 60 61 GLY H H 7.960 0.0291 .
546 60 61 GLY HA2 H 4.097 0.0000 .
547 60 61 GLY C C 173.1 0.0000 .
548 60 61 GLY CA C 45.17 0.0675 .
549 60 61 GLY N N 108.6 0.1978 .
550 61 62 SER H H 7.493 0.0309 .
551 61 62 SER HA H 4.310 0.0090 .
552 61 62 SER HB2 H 3.936 0.0000 .
553 61 62 SER HB3 H 3.660 0.0000 .
554 61 62 SER C C 171.9 0.0000 .
555 61 62 SER CA C 57.28 0.1527 .
556 61 62 SER CB C 64.44 0.0609 .
557 61 62 SER N N 114.7 0.2167 .
558 62 63 PHE H H 8.182 0.0305 .
559 62 63 PHE HA H 5.260 0.0000 .
560 62 63 PHE HB2 H 2.496 0.0000 .
561 62 63 PHE HB3 H 1.467 0.0000 .
562 62 63 PHE C C 174.5 0.0000 .
563 62 63 PHE CA C 57.28 0.0549 .
564 62 63 PHE CB C 42.15 0.0174 .
565 62 63 PHE N N 118.9 0.2116 .
566 63 64 TYR H H 8.172 0.0315 .
567 63 64 TYR HB2 H 3.020 0.0000 .
568 63 64 TYR HB3 H 3.020 0.0000 .
569 63 64 TYR C C 173.7 0.0000 .
570 63 64 TYR CA C 56.59 0.0882 .
571 63 64 TYR CB C 40.76 0.0405 .
572 63 64 TYR N N 112.1 0.2056 .
573 64 65 LEU H H 9.126 0.0313 .
574 64 65 LEU HA H 4.616 0.0000 .
575 64 65 LEU HB2 H 1.977 0.0017 .
576 64 65 LEU HB3 H 1.769 0.0029 .
577 64 65 LEU HG H 1.792 0.0059 .
578 64 65 LEU HD1 H 1.030 0.0005 .
579 64 65 LEU HD2 H 0.9765 0.0005 .
580 64 65 LEU C C 173.2 0.0000 .
581 64 65 LEU CA C 55.34 0.0768 .
582 64 65 LEU CB C 47.04 0.0550 .
583 64 65 LEU CG C 27.34 0.0725 .
584 64 65 LEU CD1 C 25.84 0.0216 .
585 64 65 LEU CD2 C 25.33 0.1025 .
586 64 65 LEU N N 119.5 0.2114 .
587 65 66 LEU H H 8.066 0.0299 .
588 65 66 LEU HA H 5.502 0.0016 .
589 65 66 LEU HB2 H 2.003 0.0020 .
590 65 66 LEU HB3 H 1.605 0.0022 .
591 65 66 LEU HG H 1.603 0.0070 .
592 65 66 LEU HD1 H 0.8387 0.0025 .
593 65 66 LEU HD2 H 1.065 0.0004 .
594 65 66 LEU C C 175.1 0.0000 .
595 65 66 LEU CA C 53.85 0.0695 .
596 65 66 LEU CB C 46.32 0.0930 .
597 65 66 LEU CG C 27.74 0.1945 .
598 65 66 LEU CD1 C 25.66 0.1578 .
599 65 66 LEU CD2 C 23.65 0.1254 .
600 65 66 LEU N N 122.3 0.2153 .
601 66 67 TYR H H 9.052 0.0282 .
602 66 67 TYR HA H 5.366 0.0000 .
603 66 67 TYR HB2 H 2.861 0.1865 .
604 66 67 TYR C C 175.0 0.0000 .
605 66 67 TYR CA C 56.71 0.0784 .
606 66 67 TYR CB C 41.94 0.1541 .
607 66 67 TYR N N 127.3 0.1999 .
608 67 68 TYR H H 8.861 0.0307 .
609 67 68 TYR HA H 5.972 0.0000 .
610 67 68 TYR HB2 H 2.714 0.0040 .
611 67 68 TYR C C 173.6 0.0000 .
612 67 68 TYR CA C 55.70 0.1462 .
613 67 68 TYR CB C 40.88 0.2193 .
614 67 68 TYR N N 116.7 0.2205 .
615 68 69 THR H H 8.230 0.0286 .
616 68 69 THR HA H 4.873 0.0008 .
617 68 69 THR HB H 4.119 0.0015 .
618 68 69 THR HG2 H 0.9505 0.0005 .
619 68 69 THR C C 171.5 0.0000 .
620 68 69 THR CA C 59.94 0.0463 .
621 68 69 THR CB C 69.92 0.0831 .
622 68 69 THR CG2 C 19.11 0.1063 .
623 68 69 THR N N 111.7 0.1993 .
624 69 70 GLU H H 8.428 0.0286 .
625 69 70 GLU HA H 4.313 0.0040 .
626 69 70 GLU HB2 H 1.869 0.0245 .
627 69 70 GLU HB3 H 1.720 0.0000 .
628 69 70 GLU HG2 H 1.901 0.0014 .
629 69 70 GLU HG3 H 1.901 0.0014 .
630 69 70 GLU C C 177.0 0.0000 .
631 69 70 GLU CA C 56.49 0.0790 .
632 69 70 GLU CB C 29.79 0.1373 .
633 69 70 GLU CG C 36.03 0.0686 .
634 69 70 GLU N N 130.1 0.2006 .
635 70 71 PHE H H 8.677 0.0216 .
636 70 71 PHE HB3 H 2.605 0.0000 .
637 70 71 PHE C C 171.8 0.0000 .
638 70 71 PHE CA C 55.06 0.0698 .
639 70 71 PHE CB C 40.84 0.1179 .
640 70 71 PHE N N 125.7 0.2491 .
641 71 72 THR H H 8.141 0.0297 .
642 71 72 THR HA H 4.474 0.0016 .
643 71 72 THR HB H 3.874 0.0000 .
644 71 72 THR HG2 H 0.8650 0.0040 .
645 71 72 THR CA C 58.24 0.0749 .
646 71 72 THR CB C 69.89 0.0491 .
647 71 72 THR CG2 C 20.19 0.2752 .
648 71 72 THR N N 117.1 0.1955 .
649 72 73 PRO HA H 4.573 0.0036 .
650 72 73 PRO HB2 H 2.417 0.0000 .
651 72 73 PRO HB3 H 2.189 0.0050 .
652 72 73 PRO HG2 H 2.002 0.0026 .
653 72 73 PRO HG3 H 1.406 0.0005 .
654 72 73 PRO HD2 H 3.974 0.0021 .
655 72 73 PRO HD3 H 2.233 0.0012 .
656 72 73 PRO C C 175.1 0.0000 .
657 72 73 PRO CA C 62.96 0.0967 .
658 72 73 PRO CB C 31.69 0.1058 .
659 72 73 PRO CG C 26.74 0.3267 .
660 72 73 PRO CD C 50.75 0.2018 .
661 73 74 THR H H 8.004 0.0261 .
662 73 74 THR HA H 4.664 0.0123 .
663 73 74 THR HB H 4.543 0.0020 .
664 73 74 THR HG2 H 1.319 0.0010 .
665 73 74 THR C C 175.2 0.0000 .
666 73 74 THR CA C 59.97 0.2207 .
667 73 74 THR CB C 72.61 0.0720 .
668 73 74 THR CG2 C 21.01 0.2074 .
669 73 74 THR N N 110.7 0.1741 .
670 74 75 GLU H H 9.041 0.0284 .
671 74 75 GLU HA H 4.202 0.0150 .
672 74 75 GLU HB2 H 2.080 0.0015 .
673 74 75 GLU HB3 H 2.080 0.0015 .
674 74 75 GLU HG3 H 2.293 0.0000 .
675 74 75 GLU C C 177.6 0.0000 .
676 74 75 GLU CA C 58.67 0.1880 .
677 74 75 GLU CB C 29.70 0.1514 .
678 74 75 GLU CG C 36.11 0.0707 .
679 74 75 GLU N N 118.6 0.4409 .
680 75 76 LYS H H 7.730 0.0285 .
681 75 76 LYS C C 176.6 0.0000 .
682 75 76 LYS CA C 56.17 0.0711 .
683 75 76 LYS CB C 33.73 0.0000 .
684 75 76 LYS N N 114.0 0.1946 .
685 76 77 ASP H H 7.055 0.0319 .
686 76 77 ASP HA H 5.133 0.0080 .
687 76 77 ASP HB2 H 2.810 0.0060 .
688 76 77 ASP HB3 H 2.155 0.0000 .
689 76 77 ASP C C 175.1 0.0000 .
690 76 77 ASP CA C 55.10 0.1399 .
691 76 77 ASP CB C 43.46 0.0894 .
692 76 77 ASP N N 118.1 0.2139 .
693 77 78 GLU H H 8.553 0.0288 .
694 77 78 GLU HA H 4.808 0.0000 .
695 77 78 GLU HB2 H 2.026 0.0257 .
696 77 78 GLU HG2 H 2.377 0.0000 .
697 77 78 GLU C C 175.0 0.0000 .
698 77 78 GLU CA C 54.64 0.0882 .
699 77 78 GLU CB C 32.54 0.1093 .
700 77 78 GLU CG C 36.51 0.1094 .
701 77 78 GLU N N 122.7 0.2074 .
702 78 79 TYR H H 9.407 0.0272 .
703 78 79 TYR HA H 5.602 0.0000 .
704 78 79 TYR HB2 H 2.828 0.0000 .
705 78 79 TYR HB3 H 2.721 0.0000 .
706 78 79 TYR C C 175.3 0.0000 .
707 78 79 TYR CA C 56.65 0.0284 .
708 78 79 TYR CB C 42.86 0.0460 .
709 78 79 TYR N N 124.0 0.1948 .
710 79 80 ALA H H 8.732 0.0274 .
711 79 80 ALA HA H 5.120 0.0625 .
712 79 80 ALA HB H 1.204 0.0000 .
713 79 80 ALA C C 173.7 0.0000 .
714 79 80 ALA CA C 50.79 0.1363 .
715 79 80 ALA CB C 23.91 0.1096 .
716 79 80 ALA N N 121.1 0.1834 .
717 80 81 CYS H H 9.040 0.0281 .
718 80 81 CYS HA H 5.130 0.0000 .
719 80 81 CYS HB2 H 3.059 0.0000 .
720 80 81 CYS HB3 H 2.625 0.0000 .
721 80 81 CYS C C 171.3 0.0000 .
722 80 81 CYS CA C 52.78 0.0876 .
723 80 81 CYS CB C 43.28 0.0309 .
724 80 81 CYS N N 120.0 0.1976 .
725 81 82 ARG H H 9.348 0.0293 .
726 81 82 ARG HA H 5.399 0.0024 .
727 81 82 ARG HB2 H 1.771 0.0035 .
728 81 82 ARG HB3 H 1.180 0.0020 .
729 81 82 ARG HG3 H 1.239 0.0000 .
730 81 82 ARG C C 174.0 0.0000 .
731 81 82 ARG CA C 53.58 0.0902 .
732 81 82 ARG CB C 33.65 0.0884 .
733 81 82 ARG CG C 26.32 0.0200 .
734 81 82 ARG CD C 43.53 0.1375 .
735 81 82 ARG N N 128.6 0.2122 .
736 82 83 VAL H H 8.959 0.0303 .
737 82 83 VAL HA H 4.947 0.0005 .
738 82 83 VAL HB H 1.678 0.0020 .
739 82 83 VAL HG1 H 0.8080 0.0007 .
740 82 83 VAL HG2 H 0.6030 0.0016 .
741 82 83 VAL C C 173.4 0.0000 .
742 82 83 VAL CA C 60.14 0.0639 .
743 82 83 VAL CB C 35.44 0.1026 .
744 82 83 VAL CG1 C 22.92 0.0401 .
745 82 83 VAL CG2 C 21.33 0.0957 .
746 82 83 VAL N N 127.7 0.2045 .
747 83 84 ASN H H 8.951 0.0283 .
748 83 84 ASN HA H 5.186 0.0000 .
749 83 84 ASN HB2 H 2.802 0.0050 .
750 83 84 ASN HB3 H 2.435 0.0450 .
751 83 84 ASN HD21 H 7.314 0.0000 .
752 83 84 ASN HD22 H 6.526 0.0000 .
753 83 84 ASN C C 172.9 0.0000 .
754 83 84 ASN CA C 51.01 0.0217 .
755 83 84 ASN CB C 41.45 0.1543 .
756 83 84 ASN N N 123.6 0.2004 .
757 83 84 ASN ND2 N 110.8 0.0030 .
758 84 85 HIS H H 7.655 0.0291 .
759 84 85 HIS HA H 4.573 0.0000 .
760 84 85 HIS HB2 H 2.898 0.0000 .
761 84 85 HIS HB3 H 2.429 0.0000 .
762 84 85 HIS C C 175.3 0.0000 .
763 84 85 HIS CA C 56.80 0.0329 .
764 84 85 HIS CB C 35.95 0.0604 .
765 84 85 HIS N N 122.9 0.1941 .
766 85 86 VAL H H 7.943 0.0285 .
767 85 86 VAL C C 180.0 0.0000 .
768 85 86 VAL CA C 64.35 0.0396 .
769 85 86 VAL CB C 30.99 0.0000 .
770 85 86 VAL N N 124.9 0.1913 .
771 86 87 THR H H 7.432 0.0238 .
772 86 87 THR HA H 4.169 0.0005 .
773 86 87 THR HB H 4.506 0.0010 .
774 86 87 THR HG2 H 1.482 0.0000 .
775 86 87 THR C C 174.6 0.0000 .
776 86 87 THR CA C 62.99 0.0956 .
777 86 87 THR CB C 69.59 0.0899 .
778 86 87 THR CG2 C 23.31 0.1057 .
779 86 87 THR N N 110.6 0.2058 .
780 87 88 LEU H H 7.994 0.0287 .
781 87 88 LEU HA H 4.755 0.0010 .
782 87 88 LEU HB2 H 2.030 0.0000 .
783 87 88 LEU HB3 H 1.829 0.0000 .
784 87 88 LEU HD2 H 0.9575 0.0005 .
785 87 88 LEU CA C 53.20 0.0312 .
786 87 88 LEU CB C 42.59 0.0469 .
787 87 88 LEU CG C 26.39 0.1164 .
788 87 88 LEU CD2 C 22.87 0.0000 .
789 87 88 LEU N N 123.2 0.1956 .
790 88 89 SER HB3 H 3.976 0.0005 .
791 88 89 SER C C 174.1 0.0000 .
792 88 89 SER CA C 60.29 0.0697 .
793 88 89 SER CB C 63.01 0.2091 .
794 89 90 GLN H H 7.471 0.0294 .
795 89 90 GLN HA H 4.740 0.0000 .
796 89 90 GLN HB2 H 2.155 0.0000 .
797 89 90 GLN HB3 H 1.995 0.0000 .
798 89 90 GLN HG3 H 2.289 0.0000 .
799 89 90 GLN HE21 H 7.405 0.0000 .
800 89 90 GLN HE22 H 6.595 0.0000 .
801 89 90 GLN CA C 53.06 0.1718 .
802 89 90 GLN CB C 30.07 0.2500 .
803 89 90 GLN CG C 32.88 0.0769 .
804 89 90 GLN N N 117.3 0.2005 .
805 89 90 GLN NE2 N 111.0 0.0040 .
806 90 91 PRO HA H 4.505 0.0012 .
807 90 91 PRO HB2 H 1.840 0.0000 .
808 90 91 PRO HG3 H 1.767 0.0055 .
809 90 91 PRO HD2 H 3.796 0.0010 .
810 90 91 PRO C C 175.9 0.0000 .
811 90 91 PRO CA C 63.34 0.0787 .
812 90 91 PRO CB C 31.56 0.1167 .
813 90 91 PRO CG C 27.25 0.1490 .
814 90 91 PRO CD C 50.66 0.0167 .
815 91 92 LYS H H 8.657 0.0318 .
816 91 92 LYS HA H 4.589 0.0045 .
817 91 92 LYS HB2 H 1.734 0.0066 .
818 91 92 LYS HB3 H 1.654 0.0075 .
819 91 92 LYS HG3 H 1.335 0.0020 .
820 91 92 LYS C C 174.7 0.0000 .
821 91 92 LYS CA C 54.72 0.1375 .
822 91 92 LYS CB C 35.22 0.1876 .
823 91 92 LYS CG C 25.04 0.0887 .
824 91 92 LYS CD C 28.97 0.2055 .
825 91 92 LYS CE C 41.94 0.0245 .
826 91 92 LYS N N 125.3 0.2170 .
827 92 93 ILE H H 8.418 0.0255 .
828 92 93 ILE HA H 4.793 0.0021 .
829 92 93 ILE HB H 1.698 0.0052 .
830 92 93 ILE HG12 H 1.426 0.0017 .
831 92 93 ILE HG13 H 0.7498 0.0010 .
832 92 93 ILE HG2 H 0.6202 0.0050 .
833 92 93 ILE HD1 H 0.7485 0.0056 .
834 92 93 ILE C C 175.7 0.0000 .
835 92 93 ILE CA C 60.25 0.1042 .
836 92 93 ILE CB C 38.64 0.0762 .
837 92 93 ILE CG1 C 28.13 0.1367 .
838 92 93 ILE CG2 C 18.11 0.1136 .
839 92 93 ILE CD1 C 12.88 0.1419 .
840 92 93 ILE N N 125.4 0.1817 .
841 93 94 VAL H H 8.999 0.0295 .
842 93 94 VAL HA H 4.326 0.0026 .
843 93 94 VAL HB H 1.894 0.0005 .
844 93 94 VAL C C 175.2 0.0000 .
845 93 94 VAL CA C 61.27 0.0950 .
846 93 94 VAL CB C 33.74 0.1358 .
847 93 94 VAL CG1 C 21.32 0.0125 .
848 93 94 VAL N N 129.8 0.2107 .
849 94 95 LYS H H 8.709 0.0284 .
850 94 95 LYS HA H 4.469 0.0052 .
851 94 95 LYS HB2 H 1.860 0.0057 .
852 94 95 LYS HE2 H 2.996 0.0000 .
853 94 95 LYS HE3 H 2.996 0.0000 .
854 94 95 LYS C C 176.2 0.0000 .
855 94 95 LYS CA C 56.24 0.1372 .
856 94 95 LYS CB C 33.49 0.1112 .
857 94 95 LYS CE C 41.87 0.0233 .
858 94 95 LYS N N 127.9 0.2000 .
859 95 96 TRP H H 8.639 0.0306 .
860 95 96 TRP HA H 4.650 0.0000 .
861 95 96 TRP HB2 H 3.510 0.0000 .
862 95 96 TRP HB3 H 2.609 0.0000 .
863 95 96 TRP HE1 H 10.41 0.0000 .
864 95 96 TRP C C 174.5 0.0000 .
865 95 96 TRP CA C 56.70 0.0553 .
866 95 96 TRP CB C 28.08 0.0910 .
867 95 96 TRP N N 122.6 0.2044 .
868 95 96 TRP NE1 N 129.7 0.0000 .
869 96 97 ASP H H 8.383 0.0284 .
870 96 97 ASP HA H 4.497 0.0040 .
871 96 97 ASP HB2 H 2.754 0.0000 .
872 96 97 ASP HB3 H 2.476 0.0000 .
873 96 97 ASP C C 175.0 0.0000 .
874 96 97 ASP CA C 52.82 0.0720 .
875 96 97 ASP CB C 41.62 0.0785 .
876 96 97 ASP N N 131.6 0.1996 .
877 97 98 ARG H H 7.360 0.0294 .
878 97 98 ARG HB2 H 1.418 0.0043 .
879 97 98 ARG HB3 H 1.140 0.0000 .
880 97 98 ARG C C 175.6 0.0000 .
881 97 98 ARG CA C 56.49 0.0759 .
882 97 98 ARG CB C 29.71 0.1634 .
883 97 98 ARG CD C 43.33 0.1125 .
884 97 98 ARG N N 120.7 0.2016 .
885 98 99 ASP H H 8.132 0.0288 .
886 98 99 ASP HA H 4.661 0.0000 .
887 98 99 ASP HB2 H 2.765 0.0040 .
888 98 99 ASP HB3 H 2.604 0.0005 .
889 98 99 ASP C C 175.2 0.0000 .
890 98 99 ASP CA C 54.44 0.0556 .
891 98 99 ASP CB C 41.02 0.2029 .
892 98 99 ASP N N 120.2 0.2658 .
893 99 100 MET H H 7.527 0.0273 .
894 99 100 MET HA H 4.300 0.0000 .
895 99 100 MET HB2 H 2.175 0.0025 .
896 99 100 MET HB3 H 2.040 0.0000 .
897 99 100 MET HG2 H 2.573 0.0086 .
898 99 100 MET CA C 57.17 0.0545 .
899 99 100 MET CB C 34.09 0.0493 .
900 99 100 MET CG C 32.22 0.1759 .
901 99 100 MET N N 125.2 0.1863 .
stop_
save_