data_16016
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR structure of TM0212 at 40 C
;
_BMRB_accession_number 16016
_BMRB_flat_file_name bmr16016.str
_Entry_type original
_Submission_date 2008-10-31
_Accession_date 2008-10-31
_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 Pedrini Bill . .
2 Herrmann Torsten . .
3 Mohanty Biswaranjan . .
4 Geralt Michael . .
5 Wuthrich Kurt . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 677
"13C chemical shifts" 393
"15N chemical shifts" 128
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-07-19 original author .
stop_
_Original_release_date 2012-07-19
save_
#############################
# Citation for this entry #
#############################
save_Citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Chemical shift assignment of TM0212'
_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 Pedrini Bill . .
2 Herrmann Torsten . .
3 Mohanty Biswaranjan . .
4 Geralt Michael . .
5 Wuthrich Kurt . .
stop_
_Journal_abbreviation 'Not known'
_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
_Saveframe_category molecular_system
_Mol_system_name TM0212
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
TM0212 $TM0212
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_TM0212
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common TM0212
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 124
_Mol_residue_sequence
;
MKMKKYTKTHEWVSIEDKVA
TVGITNHAQEQLGDVVYVDL
PEVGREVKKGEVVASIESVK
AAADVYAPLSGKIVEVNEKL
DTEPELINKDPEGEGWLFKM
EISDEGELEDLLDEQAYQEF
CAQE
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 LYS 3 MET 4 LYS 5 LYS
6 TYR 7 THR 8 LYS 9 THR 10 HIS
11 GLU 12 TRP 13 VAL 14 SER 15 ILE
16 GLU 17 ASP 18 LYS 19 VAL 20 ALA
21 THR 22 VAL 23 GLY 24 ILE 25 THR
26 ASN 27 HIS 28 ALA 29 GLN 30 GLU
31 GLN 32 LEU 33 GLY 34 ASP 35 VAL
36 VAL 37 TYR 38 VAL 39 ASP 40 LEU
41 PRO 42 GLU 43 VAL 44 GLY 45 ARG
46 GLU 47 VAL 48 LYS 49 LYS 50 GLY
51 GLU 52 VAL 53 VAL 54 ALA 55 SER
56 ILE 57 GLU 58 SER 59 VAL 60 LYS
61 ALA 62 ALA 63 ALA 64 ASP 65 VAL
66 TYR 67 ALA 68 PRO 69 LEU 70 SER
71 GLY 72 LYS 73 ILE 74 VAL 75 GLU
76 VAL 77 ASN 78 GLU 79 LYS 80 LEU
81 ASP 82 THR 83 GLU 84 PRO 85 GLU
86 LEU 87 ILE 88 ASN 89 LYS 90 ASP
91 PRO 92 GLU 93 GLY 94 GLU 95 GLY
96 TRP 97 LEU 98 PHE 99 LYS 100 MET
101 GLU 102 ILE 103 SER 104 ASP 105 GLU
106 GLY 107 GLU 108 LEU 109 GLU 110 ASP
111 LEU 112 LEU 113 ASP 114 GLU 115 GLN
116 ALA 117 TYR 118 GLN 119 GLU 120 PHE
121 CYS 122 ALA 123 GLN 124 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-07-08
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 1ZKO "Crystal Structure Of Glycine Cleavage System H Protein (Tm0212) From Thermotoga Maritima At 1.65 A Resolution" 100.00 136 97.58 98.39 1.94e-79
PDB 2KA7 "Nmr Solution Structure Of Tm0212 At 40 C" 100.00 124 100.00 100.00 3.70e-82
GB AAD35304 "glycine cleavage system H protein [Thermotoga maritima MSB8]" 100.00 124 100.00 100.00 3.70e-82
GB ACB09088 "glycine cleavage system H protein [Thermotoga sp. RQ2]" 98.39 122 98.36 99.18 2.59e-79
GB AGL49136 "Glycine cleavage system H protein [Thermotoga maritima MSB8]" 100.00 124 100.00 100.00 3.70e-82
GB AHD18024 "glycine cleavage system protein H [Thermotoga maritima MSB8]" 98.39 122 100.00 100.00 1.43e-80
GB AKE26151 "glycine cleavage system protein H [Thermotoga maritima]" 98.39 122 100.00 100.00 1.43e-80
REF NP_228027 "glycine cleavage system protein H [Thermotoga maritima MSB8]" 100.00 124 100.00 100.00 3.70e-82
REF WP_004082886 "glycine cleavage system protein H [Thermotoga maritima]" 98.39 122 100.00 100.00 1.43e-80
REF WP_010865076 "glycine cleavage system protein H [Thermotoga maritima]" 100.00 124 100.00 100.00 3.70e-82
REF WP_012310713 "glycine cleavage system protein H [Thermotoga sp. RQ2]" 98.39 122 98.36 99.18 2.59e-79
SP Q9WY55 "RecName: Full=Glycine cleavage system H protein" 100.00 124 100.00 100.00 3.70e-82
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$TM0212 'Thermotoga maritima' 2336 Bacteria . Thermotoga maritima
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
$TM0212 'recombinant technology' . Escherichia coli . 'pET 25b'
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
$TM0212 2.4 mM '[U-100% 13C; U-100% 15N]'
NaP 25 mM 'natural abundance'
NaCl 50 mM 'natural abundance'
DTT 5 mM [U-2H]
stop_
save_
############################
# Computer software used #
############################
save_GAPRO
_Saveframe_category software
_Name GAPRO
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Hiller and Fiorito' . .
stop_
loop_
_Task
'Automated analysis of 2D APSY NMR projection'
stop_
_Details .
save_
save_MATCH
_Saveframe_category software
_Name MATCH
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Volk and Herrmann' . .
stop_
loop_
_Task
'Automated backbone assignment'
stop_
_Details .
save_
save_ASCAN
_Saveframe_category software
_Name ASCAN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Fiorito and Herrmann' . .
stop_
loop_
_Task
'NOESY-based sidechain assignment'
stop_
_Details .
save_
save_ATNOS-CANDID
_Saveframe_category software
_Name ATHNOS-CANDID
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Herrmann and Guntert' . .
stop_
loop_
_Task
'peak assignment and constraint collection'
'peak picking'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_OPALp
_Saveframe_category software
_Name OPALp
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Luginbuhl, Guntert, Billeter and Wuthrich' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_6D_APSY_HNCOCANH_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '6D APSY HNCOCANH'
_Sample_label $sample_1
save_
save_5D_APSY_HACACONH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '5D APSY HACACONH'
_Sample_label $sample_1
save_
save_5D_APSY_CBCACONH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '5D APSY CBCACONH'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_aliphatic_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C aliphatic NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_aromatic_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C aromatic NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details
;
25mM NaP + 50mM NaCl Buffer
5mM deuterated DTT
;
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.0 0.1 pH
pressure 1 . atm
temperature 313.0 0.5 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$CYANA
stop_
loop_
_Experiment_label
'6D APSY HNCOCANH'
'5D APSY HACACONH'
'5D APSY CBCACONH'
'3D 1H-15N NOESY'
'3D 1H-13C aliphatic NOESY'
'3D 1H-13C aromatic NOESY'
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 TM0212
_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 2 2 LYS HA H 4.907 0.008 1
2 2 2 LYS HB2 H 1.716 0.008 2
3 2 2 LYS HB3 H 1.396 0.008 2
4 2 2 LYS CA C 56.089 0.200 1
5 2 2 LYS CB C 34.049 0.200 1
6 3 3 MET H H 8.379 0.008 1
7 3 3 MET HA H 4.696 0.008 1
8 3 3 MET HB2 H 2.028 0.008 2
9 3 3 MET HB3 H 2.130 0.008 2
10 3 3 MET HE H 2.113 0.008 1
11 3 3 MET HG2 H 2.460 0.008 2
12 3 3 MET CA C 55.179 0.200 1
13 3 3 MET CB C 35.659 0.200 1
14 3 3 MET CE C 17.011 0.200 1
15 3 3 MET CG C 31.550 0.200 1
16 3 3 MET N N 122.159 0.150 1
17 4 4 LYS H H 8.499 0.008 1
18 4 4 LYS HA H 5.446 0.008 1
19 4 4 LYS HB2 H 1.748 0.008 2
20 4 4 LYS HB3 H 1.625 0.008 2
21 4 4 LYS CA C 55.319 0.200 1
22 4 4 LYS CB C 35.029 0.200 1
23 4 4 LYS N N 125.749 0.150 1
24 5 5 LYS H H 8.817 0.008 1
25 5 5 LYS HA H 4.959 0.008 1
26 5 5 LYS HB2 H 1.338 0.008 2
27 5 5 LYS HB3 H 2.007 0.008 2
28 5 5 LYS HG2 H 1.335 0.008 2
29 5 5 LYS CA C 54.139 0.200 1
30 5 5 LYS CB C 38.799 0.200 1
31 5 5 LYS CG C 25.887 0.200 1
32 5 5 LYS N N 124.269 0.150 1
33 6 6 TYR H H 9.283 0.008 1
34 6 6 TYR HA H 5.415 0.008 1
35 6 6 TYR HB2 H 2.281 0.008 2
36 6 6 TYR HB3 H 2.541 0.008 2
37 6 6 TYR HD1 H 6.584 0.008 3
38 6 6 TYR HD2 H 6.584 0.008 3
39 6 6 TYR HE1 H 6.551 0.008 3
40 6 6 TYR HE2 H 6.551 0.008 3
41 6 6 TYR CA C 57.329 0.200 1
42 6 6 TYR CB C 43.919 0.200 1
43 6 6 TYR CD1 C 133.289 0.200 3
44 6 6 TYR CE1 C 116.802 0.200 3
45 6 6 TYR N N 116.413 0.150 1
46 7 7 THR H H 8.677 0.008 1
47 7 7 THR HA H 5.085 0.008 1
48 7 7 THR HB H 4.510 0.008 1
49 7 7 THR HG2 H 1.111 0.008 1
50 7 7 THR CA C 58.539 0.200 1
51 7 7 THR CB C 71.819 0.200 1
52 7 7 THR CG2 C 22.030 0.200 1
53 7 7 THR N N 108.889 0.150 1
54 8 8 LYS H H 8.502 0.008 1
55 8 8 LYS HA H 3.600 0.008 1
56 8 8 LYS HB2 H 1.440 0.008 2
57 8 8 LYS HB3 H 1.654 0.008 2
58 8 8 LYS HE2 H 2.779 0.008 2
59 8 8 LYS HE3 H 2.706 0.008 2
60 8 8 LYS HG2 H 0.050 0.008 2
61 8 8 LYS HG3 H 1.162 0.008 2
62 8 8 LYS CA C 57.669 0.200 1
63 8 8 LYS CB C 31.809 0.200 1
64 8 8 LYS CD C 25.273 0.200 1
65 8 8 LYS CE C 42.101 0.200 1
66 8 8 LYS CG C 26.737 0.200 1
67 8 8 LYS N N 116.172 0.150 1
68 9 9 THR H H 7.412 0.008 1
69 9 9 THR HA H 4.313 0.008 1
70 9 9 THR HB H 4.975 0.008 1
71 9 9 THR HG2 H 0.948 0.008 1
72 9 9 THR CA C 60.409 0.200 1
73 9 9 THR CB C 67.179 0.200 1
74 9 9 THR CG2 C 21.960 0.200 1
75 9 9 THR N N 104.659 0.150 1
76 10 10 HIS H H 7.543 0.008 1
77 10 10 HIS HA H 4.331 0.008 1
78 10 10 HIS HB2 H 3.581 0.008 2
79 10 10 HIS HB3 H 3.866 0.008 2
80 10 10 HIS HD2 H 7.196 0.008 1
81 10 10 HIS HE1 H 7.804 0.008 1
82 10 10 HIS CA C 59.159 0.200 1
83 10 10 HIS CB C 27.429 0.200 1
84 10 10 HIS CD2 C 118.669 0.200 1
85 10 10 HIS CE1 C 138.177 0.200 1
86 10 10 HIS N N 111.477 0.150 1
87 11 11 GLU H H 7.783 0.008 1
88 11 11 GLU HA H 5.294 0.008 1
89 11 11 GLU HB2 H 1.930 0.008 2
90 11 11 GLU HB3 H 1.930 0.008 2
91 11 11 GLU HG2 H 2.355 0.008 2
92 11 11 GLU HG3 H 2.253 0.008 2
93 11 11 GLU CA C 55.229 0.200 1
94 11 11 GLU CB C 30.159 0.200 1
95 11 11 GLU CG C 35.476 0.200 1
96 11 11 GLU N N 115.599 0.150 1
97 12 12 TRP H H 8.196 0.008 1
98 12 12 TRP HA H 5.237 0.008 1
99 12 12 TRP HB2 H 2.607 0.008 2
100 12 12 TRP HB3 H 2.607 0.008 2
101 12 12 TRP HD1 H 6.367 0.008 1
102 12 12 TRP HE1 H 9.490 0.008 1
103 12 12 TRP HE3 H 7.016 0.008 1
104 12 12 TRP HH2 H 7.077 0.008 1
105 12 12 TRP HZ2 H 7.456 0.008 1
106 12 12 TRP HZ3 H 6.706 0.008 1
107 12 12 TRP CA C 53.409 0.200 1
108 12 12 TRP CB C 32.959 0.200 1
109 12 12 TRP CD1 C 127.313 0.200 1
110 12 12 TRP CE3 C 120.479 0.200 1
111 12 12 TRP CH2 C 124.787 0.200 1
112 12 12 TRP CZ2 C 113.059 0.200 1
113 12 12 TRP CZ3 C 121.745 0.200 1
114 12 12 TRP N N 115.549 0.150 1
115 12 12 TRP NE1 N 131.885 0.150 1
116 13 13 VAL H H 8.757 0.008 1
117 13 13 VAL HA H 5.026 0.008 1
118 13 13 VAL HB H 1.633 0.008 1
119 13 13 VAL HG1 H 0.604 0.008 1
120 13 13 VAL HG2 H 0.604 0.008 1
121 13 13 VAL CA C 58.769 0.200 1
122 13 13 VAL CB C 34.779 0.200 1
123 13 13 VAL CG1 C 21.716 0.200 2
124 13 13 VAL N N 114.348 0.150 1
125 14 14 SER H H 9.360 0.008 1
126 14 14 SER HA H 5.453 0.008 1
127 14 14 SER HB2 H 3.944 0.008 2
128 14 14 SER HB3 H 3.784 0.008 2
129 14 14 SER CA C 56.159 0.200 1
130 14 14 SER CB C 64.809 0.200 1
131 14 14 SER N N 121.119 0.150 1
132 15 15 ILE H H 9.211 0.008 1
133 15 15 ILE HA H 4.781 0.008 1
134 15 15 ILE HB H 1.669 0.008 1
135 15 15 ILE HD1 H 0.742 0.008 1
136 15 15 ILE HG12 H 1.342 0.008 2
137 15 15 ILE HG13 H 0.935 0.008 2
138 15 15 ILE HG2 H 0.785 0.008 1
139 15 15 ILE CA C 60.519 0.200 1
140 15 15 ILE CB C 40.589 0.200 1
141 15 15 ILE CD1 C 15.027 0.200 1
142 15 15 ILE CG1 C 28.655 0.200 1
143 15 15 ILE CG2 C 18.155 0.200 1
144 15 15 ILE N N 127.689 0.150 1
145 16 16 GLU H H 8.452 0.008 1
146 16 16 GLU HA H 4.582 0.008 1
147 16 16 GLU HB2 H 1.811 0.008 2
148 16 16 GLU HB3 H 1.963 0.008 2
149 16 16 GLU HG2 H 2.112 0.008 2
150 16 16 GLU HG3 H 2.112 0.008 2
151 16 16 GLU CA C 55.979 0.200 1
152 16 16 GLU CB C 31.839 0.200 1
153 16 16 GLU CG C 36.349 0.200 1
154 16 16 GLU N N 127.939 0.150 1
155 17 17 ASP H H 9.037 0.008 1
156 17 17 ASP HA H 4.177 0.008 1
157 17 17 ASP HB2 H 2.898 0.008 2
158 17 17 ASP HB3 H 2.815 0.008 2
159 17 17 ASP CA C 57.069 0.200 1
160 17 17 ASP CB C 39.499 0.200 1
161 17 17 ASP N N 126.719 0.150 1
162 18 18 LYS H H 8.196 0.008 1
163 18 18 LYS HA H 4.168 0.008 1
164 18 18 LYS HB2 H 2.178 0.008 2
165 18 18 LYS HB3 H 1.913 0.008 2
166 18 18 LYS HG2 H 1.415 0.008 2
167 18 18 LYS HG3 H 1.478 0.008 2
168 18 18 LYS CA C 56.739 0.200 1
169 18 18 LYS CB C 32.349 0.200 1
170 18 18 LYS CG C 25.497 0.200 1
171 18 18 LYS N N 116.889 0.150 1
172 19 19 VAL H H 7.905 0.008 1
173 19 19 VAL HA H 4.748 0.008 1
174 19 19 VAL HB H 2.031 0.008 1
175 19 19 VAL HG1 H 0.721 0.008 1
176 19 19 VAL HG2 H 0.919 0.008 1
177 19 19 VAL CA C 61.739 0.200 1
178 19 19 VAL CB C 33.369 0.200 1
179 19 19 VAL CG1 C 21.223 0.200 2
180 19 19 VAL CG2 C 21.593 0.200 2
181 19 19 VAL N N 119.079 0.150 1
182 20 20 ALA H H 9.562 0.008 1
183 20 20 ALA HA H 5.306 0.008 1
184 20 20 ALA HB H 0.973 0.008 1
185 20 20 ALA CA C 49.199 0.200 1
186 20 20 ALA CB C 21.179 0.200 1
187 20 20 ALA N N 131.352 0.150 1
188 21 21 THR H H 9.379 0.008 1
189 21 21 THR HA H 4.423 0.008 1
190 21 21 THR HB H 4.038 0.008 1
191 21 21 THR HG2 H 0.934 0.008 1
192 21 21 THR CA C 63.179 0.200 1
193 21 21 THR CB C 69.319 0.200 1
194 21 21 THR CG2 C 21.568 0.200 1
195 21 21 THR N N 122.419 0.150 1
196 22 22 VAL H H 8.397 0.008 1
197 22 22 VAL HA H 4.289 0.008 1
198 22 22 VAL HB H 0.200 0.008 1
199 22 22 VAL HG1 H 0.371 0.008 1
200 22 22 VAL HG2 H 0.369 0.008 1
201 22 22 VAL CA C 59.749 0.200 1
202 22 22 VAL CB C 33.729 0.200 1
203 22 22 VAL CG1 C 20.648 0.200 2
204 22 22 VAL CG2 C 21.331 0.200 2
205 22 22 VAL N N 125.259 0.150 1
206 23 23 GLY H H 6.411 0.008 1
207 23 23 GLY HA2 H 3.835 0.008 2
208 23 23 GLY HA3 H 3.655 0.008 2
209 23 23 GLY CA C 44.399 0.200 1
210 23 23 GLY N N 112.867 0.150 1
211 24 24 ILE H H 9.447 0.008 1
212 24 24 ILE HA H 5.416 0.008 1
213 24 24 ILE HB H 2.220 0.008 1
214 24 24 ILE HD1 H 0.723 0.008 1
215 24 24 ILE HG12 H 1.640 0.008 2
216 24 24 ILE HG13 H 1.199 0.008 2
217 24 24 ILE HG2 H 0.931 0.008 1
218 24 24 ILE CA C 59.959 0.200 1
219 24 24 ILE CB C 39.429 0.200 1
220 24 24 ILE CD1 C 14.451 0.200 1
221 24 24 ILE CG1 C 25.488 0.200 1
222 24 24 ILE CG2 C 18.727 0.200 1
223 24 24 ILE N N 113.016 0.150 1
224 25 25 THR H H 7.944 0.008 1
225 25 25 THR HA H 4.706 0.008 1
226 25 25 THR HB H 5.151 0.008 1
227 25 25 THR HG2 H 1.420 0.008 1
228 25 25 THR CA C 61.139 0.200 1
229 25 25 THR CB C 72.059 0.200 1
230 25 25 THR CG2 C 23.368 0.200 1
231 25 25 THR N N 108.109 0.150 1
232 26 26 ASN H H 9.979 0.008 1
233 26 26 ASN HA H 4.696 0.008 1
234 26 26 ASN HB2 H 2.974 0.008 2
235 26 26 ASN HB3 H 2.874 0.008 2
236 26 26 ASN HD21 H 7.672 0.008 2
237 26 26 ASN HD22 H 6.946 0.008 2
238 26 26 ASN CA C 57.219 0.200 1
239 26 26 ASN CB C 38.739 0.200 1
240 26 26 ASN N N 118.789 0.150 1
241 26 26 ASN ND2 N 114.234 0.150 1
242 27 27 HIS H H 8.776 0.008 1
243 27 27 HIS HA H 4.262 0.008 1
244 27 27 HIS HB2 H 3.420 0.008 2
245 27 27 HIS HB3 H 3.157 0.008 2
246 27 27 HIS HD2 H 6.151 0.008 1
247 27 27 HIS HE1 H 8.378 0.008 1
248 27 27 HIS CA C 59.259 0.200 1
249 27 27 HIS CB C 29.060 0.200 1
250 27 27 HIS CD2 C 119.288 0.200 1
251 27 27 HIS CE1 C 137.133 0.200 1
252 27 27 HIS N N 116.869 0.150 1
253 28 28 ALA H H 7.691 0.008 1
254 28 28 ALA HA H 4.012 0.008 1
255 28 28 ALA HB H 1.876 0.008 1
256 28 28 ALA CA C 54.849 0.200 1
257 28 28 ALA CB C 19.559 0.200 1
258 28 28 ALA N N 120.102 0.150 1
259 29 29 GLN H H 8.400 0.008 1
260 29 29 GLN HA H 3.976 0.008 1
261 29 29 GLN HB2 H 2.402 0.008 2
262 29 29 GLN HB3 H 1.949 0.008 2
263 29 29 GLN HE21 H 7.334 0.008 2
264 29 29 GLN HE22 H 6.849 0.008 2
265 29 29 GLN HG2 H 3.471 0.008 2
266 29 29 GLN HG3 H 2.694 0.008 2
267 29 29 GLN CA C 59.189 0.200 1
268 29 29 GLN CB C 26.439 0.200 1
269 29 29 GLN CG C 32.692 0.200 1
270 29 29 GLN N N 117.229 0.150 1
271 29 29 GLN NE2 N 109.847 0.150 1
272 30 30 GLU H H 7.844 0.008 1
273 30 30 GLU HA H 3.755 0.008 1
274 30 30 GLU HB2 H 2.071 0.008 2
275 30 30 GLU HB3 H 1.935 0.008 2
276 30 30 GLU HG2 H 2.414 0.008 2
277 30 30 GLU HG3 H 2.194 0.008 2
278 30 30 GLU CA C 58.999 0.200 1
279 30 30 GLU CB C 29.559 0.200 1
280 30 30 GLU CG C 36.417 0.200 1
281 30 30 GLU N N 120.379 0.150 1
282 31 31 GLN H H 7.109 0.008 1
283 31 31 GLN HA H 4.008 0.008 1
284 31 31 GLN HB2 H 1.897 0.008 2
285 31 31 GLN HB3 H 2.053 0.008 2
286 31 31 GLN HE21 H 7.108 0.008 2
287 31 31 GLN HE22 H 6.648 0.008 2
288 31 31 GLN HG3 H 2.140 0.008 2
289 31 31 GLN CA C 56.709 0.200 1
290 31 31 GLN CB C 28.749 0.200 1
291 31 31 GLN CG C 33.318 0.200 1
292 31 31 GLN N N 114.679 0.150 1
293 31 31 GLN NE2 N 111.943 0.150 1
294 32 32 LEU H H 7.504 0.008 1
295 32 32 LEU HA H 4.004 0.008 1
296 32 32 LEU HB2 H 1.842 0.008 2
297 32 32 LEU HB3 H 1.422 0.008 2
298 32 32 LEU HD1 H 0.707 0.008 1
299 32 32 LEU HD2 H 0.700 0.008 1
300 32 32 LEU HG H 1.698 0.008 1
301 32 32 LEU CA C 56.959 0.200 1
302 32 32 LEU CB C 43.629 0.200 1
303 32 32 LEU CD1 C 23.746 0.200 2
304 32 32 LEU CD2 C 24.999 0.200 2
305 32 32 LEU CG C 26.599 0.200 1
306 32 32 LEU N N 119.359 0.150 1
307 33 33 GLY H H 7.638 0.008 1
308 33 33 GLY HA2 H 4.106 0.008 2
309 33 33 GLY HA3 H 3.732 0.008 2
310 33 33 GLY CA C 44.049 0.200 1
311 33 33 GLY N N 105.729 0.150 1
312 34 34 ASP H H 7.785 0.008 1
313 34 34 ASP HA H 4.332 0.008 1
314 34 34 ASP HB2 H 2.558 0.008 2
315 34 34 ASP HB3 H 2.518 0.008 2
316 34 34 ASP CA C 55.649 0.200 1
317 34 34 ASP CB C 40.679 0.200 1
318 34 34 ASP N N 117.589 0.150 1
319 35 35 VAL H H 9.294 0.008 1
320 35 35 VAL HA H 3.613 0.008 1
321 35 35 VAL HB H 1.823 0.008 1
322 35 35 VAL HG1 H 0.826 0.008 1
323 35 35 VAL HG2 H 0.947 0.008 1
324 35 35 VAL CA C 65.099 0.200 1
325 35 35 VAL CB C 32.259 0.200 1
326 35 35 VAL CG1 C 23.334 0.200 2
327 35 35 VAL CG2 C 22.887 0.200 2
328 35 35 VAL N N 126.589 0.150 1
329 36 36 VAL H H 8.892 0.008 1
330 36 36 VAL HA H 4.415 0.008 1
331 36 36 VAL HB H 2.085 0.008 1
332 36 36 VAL HG1 H 0.870 0.008 1
333 36 36 VAL HG2 H 0.751 0.008 1
334 36 36 VAL CA C 61.679 0.200 1
335 36 36 VAL CB C 33.689 0.200 1
336 36 36 VAL CG1 C 21.572 0.200 2
337 36 36 VAL CG2 C 19.316 0.200 2
338 36 36 VAL N N 119.921 0.150 1
339 37 37 TYR H H 7.896 0.008 1
340 37 37 TYR HA H 4.721 0.008 1
341 37 37 TYR HB2 H 3.250 0.008 2
342 37 37 TYR HB3 H 2.669 0.008 2
343 37 37 TYR HD1 H 7.020 0.008 3
344 37 37 TYR HD2 H 7.020 0.008 3
345 37 37 TYR HE1 H 6.795 0.008 3
346 37 37 TYR HE2 H 6.795 0.008 3
347 37 37 TYR CA C 58.659 0.200 1
348 37 37 TYR CB C 41.479 0.200 1
349 37 37 TYR CD1 C 132.940 0.200 3
350 37 37 TYR CE1 C 118.468 0.200 3
351 37 37 TYR N N 120.419 0.150 1
352 38 38 VAL H H 7.672 0.008 1
353 38 38 VAL HA H 4.465 0.008 1
354 38 38 VAL HB H 1.697 0.008 1
355 38 38 VAL HG1 H 0.804 0.008 1
356 38 38 VAL HG2 H 0.768 0.008 1
357 38 38 VAL CA C 60.139 0.200 1
358 38 38 VAL CB C 34.439 0.200 1
359 38 38 VAL CG1 C 21.812 0.200 2
360 38 38 VAL CG2 C 21.083 0.200 2
361 38 38 VAL N N 124.589 0.150 1
362 39 39 ASP H H 8.713 0.008 1
363 39 39 ASP HA H 4.716 0.008 1
364 39 39 ASP HB2 H 2.534 0.008 2
365 39 39 ASP HB3 H 2.852 0.008 2
366 39 39 ASP CA C 52.729 0.200 1
367 39 39 ASP CB C 42.139 0.200 1
368 39 39 ASP N N 127.249 0.150 1
369 40 40 LEU H H 8.068 0.008 1
370 40 40 LEU HA H 4.505 0.008 1
371 40 40 LEU HB2 H 1.767 0.008 2
372 40 40 LEU HB3 H 1.341 0.008 2
373 40 40 LEU HD1 H 0.877 0.008 1
374 40 40 LEU HD2 H 0.901 0.008 1
375 40 40 LEU HG H 1.573 0.008 1
376 40 40 LEU CA C 52.543 0.200 1
377 40 40 LEU CB C 42.359 0.200 1
378 40 40 LEU CD1 C 25.515 0.200 2
379 40 40 LEU CD2 C 23.718 0.200 2
380 40 40 LEU CG C 26.943 0.200 1
381 40 40 LEU N N 124.069 0.150 1
382 41 41 PRO HA H 4.521 0.008 1
383 41 41 PRO HB2 H 2.300 0.008 2
384 41 41 PRO HB3 H 1.579 0.008 2
385 41 41 PRO HD2 H 3.588 0.008 2
386 41 41 PRO HD3 H 3.373 0.008 2
387 41 41 PRO HG2 H 1.430 0.008 2
388 41 41 PRO HG3 H 1.026 0.008 2
389 41 41 PRO CA C 61.699 0.200 1
390 41 41 PRO CB C 31.819 0.200 1
391 41 41 PRO CD C 48.649 0.200 1
392 41 41 PRO CG C 26.460 0.200 1
393 42 42 GLU H H 7.924 0.008 1
394 42 42 GLU HA H 4.180 0.008 1
395 42 42 GLU HB2 H 1.892 0.008 2
396 42 42 GLU HB3 H 1.842 0.008 2
397 42 42 GLU HG2 H 2.252 0.008 2
398 42 42 GLU HG3 H 2.306 0.008 2
399 42 42 GLU CA C 55.579 0.200 1
400 42 42 GLU CB C 30.739 0.200 1
401 42 42 GLU CG C 36.081 0.200 1
402 42 42 GLU N N 117.659 0.150 1
403 43 43 VAL H H 8.234 0.008 1
404 43 43 VAL HA H 3.255 0.008 1
405 43 43 VAL HB H 1.930 0.008 1
406 43 43 VAL HG1 H 0.913 0.008 1
407 43 43 VAL HG2 H 1.022 0.008 1
408 43 43 VAL CA C 65.559 0.200 1
409 43 43 VAL CB C 31.269 0.200 1
410 43 43 VAL CG1 C 21.742 0.200 2
411 43 43 VAL CG2 C 23.262 0.200 2
412 43 43 VAL N N 122.769 0.150 1
413 44 44 GLY H H 8.718 0.008 1
414 44 44 GLY HA2 H 3.507 0.008 2
415 44 44 GLY HA3 H 4.445 0.008 2
416 44 44 GLY CA C 44.509 0.200 1
417 44 44 GLY N N 116.049 0.150 1
418 45 45 ARG H H 7.402 0.008 1
419 45 45 ARG HA H 4.134 0.008 1
420 45 45 ARG HB2 H 1.874 0.008 2
421 45 45 ARG HB3 H 1.676 0.008 2
422 45 45 ARG HD2 H 2.822 0.008 2
423 45 45 ARG HD3 H 3.274 0.008 2
424 45 45 ARG HE H 7.660 0.008 1
425 45 45 ARG HG2 H 1.420 0.008 2
426 45 45 ARG HG3 H 1.737 0.008 2
427 45 45 ARG CA C 56.859 0.200 1
428 45 45 ARG CB C 31.879 0.200 1
429 45 45 ARG CD C 44.547 0.200 1
430 45 45 ARG CG C 26.405 0.200 1
431 45 45 ARG N N 121.299 0.150 1
432 45 45 ARG NE N 85.146 0.150 1
433 46 46 GLU H H 8.685 0.008 1
434 46 46 GLU HA H 4.852 0.008 1
435 46 46 GLU HB2 H 2.019 0.008 2
436 46 46 GLU HB3 H 1.946 0.008 2
437 46 46 GLU HG2 H 2.106 0.008 2
438 46 46 GLU HG3 H 2.340 0.008 2
439 46 46 GLU CA C 55.909 0.200 1
440 46 46 GLU CB C 30.049 0.200 1
441 46 46 GLU CG C 36.516 0.200 1
442 46 46 GLU N N 127.676 0.150 1
443 47 47 VAL H H 9.202 0.008 1
444 47 47 VAL HA H 4.923 0.008 1
445 47 47 VAL HB H 1.866 0.008 1
446 47 47 VAL HG1 H 0.682 0.008 1
447 47 47 VAL HG2 H 0.695 0.008 1
448 47 47 VAL CA C 58.509 0.200 1
449 47 47 VAL CB C 34.989 0.200 1
450 47 47 VAL CG1 C 22.140 0.200 2
451 47 47 VAL CG2 C 18.922 0.200 2
452 47 47 VAL N N 118.169 0.150 1
453 48 48 LYS H H 8.865 0.008 1
454 48 48 LYS HA H 4.610 0.008 1
455 48 48 LYS HB2 H 1.636 0.008 2
456 48 48 LYS HB3 H 1.785 0.008 2
457 48 48 LYS HG2 H 1.358 0.008 2
458 48 48 LYS HG3 H 1.474 0.008 2
459 48 48 LYS CA C 53.569 0.200 1
460 48 48 LYS CB C 34.639 0.200 1
461 48 48 LYS CG C 24.643 0.200 1
462 48 48 LYS N N 124.199 0.150 1
463 49 49 LYS H H 8.033 0.008 1
464 49 49 LYS HA H 3.302 0.008 1
465 49 49 LYS HB2 H 1.541 0.008 2
466 49 49 LYS CA C 58.419 0.200 1
467 49 49 LYS CB C 32.799 0.200 1
468 49 49 LYS N N 122.720 0.150 1
469 50 50 GLY H H 9.223 0.008 1
470 50 50 GLY HA2 H 3.554 0.008 2
471 50 50 GLY HA3 H 4.398 0.008 2
472 50 50 GLY CA C 45.019 0.200 1
473 50 50 GLY N N 115.188 0.150 1
474 51 51 GLU H H 8.239 0.008 1
475 51 51 GLU HA H 4.380 0.008 1
476 51 51 GLU HB2 H 2.236 0.008 2
477 51 51 GLU HB3 H 1.984 0.008 2
478 51 51 GLU HG2 H 2.291 0.008 2
479 51 51 GLU HG3 H 2.291 0.008 2
480 51 51 GLU CA C 56.429 0.200 1
481 51 51 GLU CB C 31.869 0.200 1
482 51 51 GLU CG C 36.484 0.200 1
483 51 51 GLU N N 121.679 0.150 1
484 52 52 VAL H H 8.791 0.008 1
485 52 52 VAL HA H 3.842 0.008 1
486 52 52 VAL HB H 1.934 0.008 1
487 52 52 VAL HG1 H 0.877 0.008 1
488 52 52 VAL HG2 H 0.765 0.008 1
489 52 52 VAL CA C 64.999 0.200 1
490 52 52 VAL CB C 31.219 0.200 1
491 52 52 VAL CG1 C 22.736 0.200 2
492 52 52 VAL CG2 C 21.190 0.200 2
493 52 52 VAL N N 124.796 0.150 1
494 53 53 VAL H H 8.641 0.008 1
495 53 53 VAL HA H 4.420 0.008 1
496 53 53 VAL HB H 1.748 0.008 1
497 53 53 VAL HG1 H 0.473 0.008 1
498 53 53 VAL HG2 H 0.646 0.008 1
499 53 53 VAL CA C 60.269 0.200 1
500 53 53 VAL CB C 34.139 0.200 1
501 53 53 VAL CG1 C 19.903 0.200 2
502 53 53 VAL CG2 C 22.619 0.200 2
503 53 53 VAL N N 120.569 0.150 1
504 54 54 ALA H H 7.788 0.008 1
505 54 54 ALA HA H 4.785 0.008 1
506 54 54 ALA HB H 1.314 0.008 1
507 54 54 ALA CA C 50.719 0.200 1
508 54 54 ALA CB C 21.849 0.200 1
509 54 54 ALA N N 120.739 0.150 1
510 55 55 SER H H 8.040 0.008 1
511 55 55 SER HA H 5.286 0.008 1
512 55 55 SER HB2 H 3.879 0.008 2
513 55 55 SER HB3 H 3.746 0.008 2
514 55 55 SER CA C 57.689 0.200 1
515 55 55 SER CB C 65.579 0.200 1
516 55 55 SER N N 111.899 0.150 1
517 56 56 ILE H H 9.109 0.008 1
518 56 56 ILE HA H 4.534 0.008 1
519 56 56 ILE HB H 1.686 0.008 1
520 56 56 ILE HD1 H 0.830 0.008 1
521 56 56 ILE HG12 H 1.493 0.008 2
522 56 56 ILE HG13 H 0.951 0.008 2
523 56 56 ILE HG2 H 0.924 0.008 1
524 56 56 ILE CA C 60.579 0.200 1
525 56 56 ILE CB C 41.399 0.200 1
526 56 56 ILE CD1 C 14.760 0.200 1
527 56 56 ILE CG1 C 27.506 0.200 1
528 56 56 ILE CG2 C 20.203 0.200 1
529 56 56 ILE N N 123.959 0.150 1
530 57 57 GLU H H 9.113 0.008 1
531 57 57 GLU HA H 4.972 0.008 1
532 57 57 GLU HB2 H 2.027 0.008 2
533 57 57 GLU HB3 H 2.121 0.008 2
534 57 57 GLU HG2 H 2.320 0.008 2
535 57 57 GLU HG3 H 2.266 0.008 2
536 57 57 GLU CA C 55.529 0.200 1
537 57 57 GLU CB C 31.769 0.200 1
538 57 57 GLU CG C 35.476 0.200 1
539 57 57 GLU N N 126.219 0.150 1
540 58 58 SER H H 9.376 0.008 1
541 58 58 SER HA H 5.525 0.008 1
542 58 58 SER HB2 H 4.139 0.008 2
543 58 58 SER HB3 H 3.409 0.008 2
544 58 58 SER HG H 5.827 0.008 1
545 58 58 SER CA C 55.559 0.200 1
546 58 58 SER CB C 68.459 0.200 1
547 58 58 SER N N 124.001 0.150 1
548 59 59 VAL H H 8.608 0.008 1
549 59 59 VAL HA H 4.027 0.008 1
550 59 59 VAL HB H 2.305 0.008 1
551 59 59 VAL HG1 H 1.123 0.008 1
552 59 59 VAL HG2 H 1.108 0.008 1
553 59 59 VAL CA C 64.619 0.200 1
554 59 59 VAL CB C 31.859 0.200 1
555 59 59 VAL CG1 C 19.955 0.200 2
556 59 59 VAL CG2 C 21.773 0.200 2
557 59 59 VAL N N 113.889 0.150 1
558 60 60 LYS H H 7.972 0.008 1
559 60 60 LYS HA H 4.611 0.008 1
560 60 60 LYS CA C 56.319 0.200 1
561 60 60 LYS CB C 34.969 0.200 1
562 60 60 LYS N N 115.979 0.150 1
563 61 61 ALA H H 7.936 0.008 1
564 61 61 ALA HA H 4.609 0.008 1
565 61 61 ALA HB H 1.396 0.008 1
566 61 61 ALA CA C 52.019 0.200 1
567 61 61 ALA CB C 22.459 0.200 1
568 61 61 ALA N N 123.519 0.150 1
569 62 62 ALA H H 7.935 0.008 1
570 62 62 ALA HA H 5.212 0.008 1
571 62 62 ALA HB H 1.378 0.008 1
572 62 62 ALA CA C 51.189 0.200 1
573 62 62 ALA CB C 21.349 0.200 1
574 62 62 ALA N N 120.689 0.150 1
575 63 63 ALA H H 9.134 0.008 1
576 63 63 ALA HA H 4.747 0.008 1
577 63 63 ALA HB H 1.351 0.008 1
578 63 63 ALA CA C 51.279 0.200 1
579 63 63 ALA CB C 22.519 0.200 1
580 63 63 ALA N N 124.210 0.150 1
581 64 64 ASP H H 8.249 0.008 1
582 64 64 ASP HA H 4.933 0.008 1
583 64 64 ASP HB2 H 2.337 0.008 2
584 64 64 ASP HB3 H 2.084 0.008 2
585 64 64 ASP CA C 54.129 0.200 1
586 64 64 ASP CB C 42.329 0.200 1
587 64 64 ASP N N 121.909 0.150 1
588 65 65 VAL H H 8.196 0.008 1
589 65 65 VAL HA H 4.030 0.008 1
590 65 65 VAL HB H 1.682 0.008 1
591 65 65 VAL HG1 H 0.751 0.008 1
592 65 65 VAL HG2 H 0.698 0.008 1
593 65 65 VAL CA C 61.209 0.200 1
594 65 65 VAL CB C 32.959 0.200 1
595 65 65 VAL CG1 C 20.129 0.200 2
596 65 65 VAL CG2 C 20.031 0.200 2
597 65 65 VAL N N 120.249 0.150 1
598 66 66 TYR H H 8.540 0.008 1
599 66 66 TYR HA H 4.937 0.008 1
600 66 66 TYR HB2 H 2.720 0.008 2
601 66 66 TYR HB3 H 2.522 0.008 2
602 66 66 TYR HD1 H 7.177 0.008 3
603 66 66 TYR HD2 H 7.177 0.008 3
604 66 66 TYR HE1 H 6.879 0.008 3
605 66 66 TYR HE2 H 6.879 0.008 3
606 66 66 TYR CA C 56.199 0.200 1
607 66 66 TYR CB C 39.789 0.200 1
608 66 66 TYR CD1 C 133.357 0.200 3
609 66 66 TYR CE1 C 118.635 0.200 3
610 66 66 TYR N N 127.409 0.150 1
611 67 67 ALA H H 9.644 0.008 1
612 67 67 ALA HA H 4.351 0.008 1
613 67 67 ALA HB H 1.507 0.008 1
614 67 67 ALA CA C 50.378 0.200 1
615 67 67 ALA CB C 17.198 0.200 1
616 67 67 ALA N N 126.808 0.150 1
617 68 68 PRO HA H 4.448 0.008 1
618 68 68 PRO HB2 H 1.977 0.008 2
619 68 68 PRO HB3 H 1.578 0.008 2
620 68 68 PRO HD2 H 3.614 0.008 2
621 68 68 PRO HD3 H 4.347 0.008 2
622 68 68 PRO HG2 H 1.684 0.008 2
623 68 68 PRO HG3 H 1.825 0.008 2
624 68 68 PRO CA C 63.839 0.200 1
625 68 68 PRO CB C 32.539 0.200 1
626 68 68 PRO CD C 50.112 0.200 1
627 68 68 PRO CG C 27.547 0.200 1
628 69 69 LEU H H 6.958 0.008 1
629 69 69 LEU HA H 4.370 0.008 1
630 69 69 LEU HB2 H 1.314 0.008 2
631 69 69 LEU HB3 H 1.843 0.008 2
632 69 69 LEU HD1 H 0.932 0.008 1
633 69 69 LEU HD2 H 0.698 0.008 1
634 69 69 LEU HG H 1.314 0.008 1
635 69 69 LEU CA C 52.169 0.200 1
636 69 69 LEU CB C 47.869 0.200 1
637 69 69 LEU CD1 C 24.898 0.200 2
638 69 69 LEU CD2 C 27.167 0.200 2
639 69 69 LEU CG C 27.277 0.200 1
640 69 69 LEU N N 112.923 0.150 1
641 70 70 SER H H 10.907 0.008 1
642 70 70 SER HA H 4.721 0.008 1
643 70 70 SER HB2 H 3.997 0.008 2
644 70 70 SER HB3 H 3.997 0.008 2
645 70 70 SER CA C 57.929 0.200 1
646 70 70 SER CB C 62.419 0.200 1
647 70 70 SER N N 117.020 0.150 1
648 71 71 GLY H H 8.646 0.008 1
649 71 71 GLY HA2 H 4.863 0.008 2
650 71 71 GLY HA3 H 3.904 0.008 2
651 71 71 GLY CA C 46.169 0.200 1
652 71 71 GLY N N 111.629 0.150 1
653 72 72 LYS H H 8.129 0.008 1
654 72 72 LYS HA H 5.209 0.008 1
655 72 72 LYS HB2 H 1.684 0.008 2
656 72 72 LYS CA C 54.299 0.200 1
657 72 72 LYS CB C 35.969 0.200 1
658 72 72 LYS N N 121.309 0.150 1
659 73 73 ILE H H 8.980 0.008 1
660 73 73 ILE HA H 4.187 0.008 1
661 73 73 ILE HB H 2.301 0.008 1
662 73 73 ILE HD1 H 0.294 0.008 1
663 73 73 ILE HG12 H 1.236 0.008 2
664 73 73 ILE HG13 H 1.510 0.008 2
665 73 73 ILE HG2 H 0.814 0.008 1
666 73 73 ILE CA C 61.619 0.200 1
667 73 73 ILE CB C 35.769 0.200 1
668 73 73 ILE CD1 C 11.119 0.200 1
669 73 73 ILE CG1 C 26.896 0.200 1
670 73 73 ILE CG2 C 17.881 0.200 1
671 73 73 ILE N N 125.999 0.150 1
672 74 74 VAL H H 9.074 0.008 1
673 74 74 VAL HA H 4.789 0.008 1
674 74 74 VAL HB H 2.361 0.008 1
675 74 74 VAL HG1 H 0.813 0.008 1
676 74 74 VAL HG2 H 1.002 0.008 1
677 74 74 VAL CA C 61.809 0.200 1
678 74 74 VAL CB C 33.779 0.200 1
679 74 74 VAL CG1 C 18.275 0.200 2
680 74 74 VAL CG2 C 21.926 0.200 2
681 74 74 VAL N N 121.719 0.150 1
682 75 75 GLU H H 7.820 0.008 1
683 75 75 GLU HA H 4.673 0.008 1
684 75 75 GLU HB2 H 1.943 0.008 2
685 75 75 GLU HB3 H 2.185 0.008 2
686 75 75 GLU HG2 H 2.537 0.008 2
687 75 75 GLU HG3 H 2.537 0.008 2
688 75 75 GLU CA C 56.869 0.200 1
689 75 75 GLU CB C 34.729 0.200 1
690 75 75 GLU CG C 36.889 0.200 1
691 75 75 GLU N N 121.019 0.150 1
692 76 76 VAL H H 9.041 0.008 1
693 76 76 VAL HA H 5.118 0.008 1
694 76 76 VAL HB H 2.211 0.008 1
695 76 76 VAL HG1 H 1.041 0.008 1
696 76 76 VAL HG2 H 0.852 0.008 1
697 76 76 VAL CA C 60.019 0.200 1
698 76 76 VAL CB C 35.069 0.200 1
699 76 76 VAL CG1 C 21.903 0.200 2
700 76 76 VAL CG2 C 18.441 0.200 2
701 76 76 VAL N N 118.309 0.150 1
702 77 77 ASN H H 7.215 0.008 1
703 77 77 ASN HA H 3.985 0.008 1
704 77 77 ASN HB2 H 2.478 0.008 2
705 77 77 ASN HB3 H -0.074 0.008 2
706 77 77 ASN HD21 H 7.530 0.008 2
707 77 77 ASN HD22 H 5.662 0.008 2
708 77 77 ASN CA C 52.149 0.200 1
709 77 77 ASN CB C 34.919 0.200 1
710 77 77 ASN N N 119.289 0.150 1
711 77 77 ASN ND2 N 108.662 0.150 1
712 78 78 GLU H H 8.101 0.008 1
713 78 78 GLU HA H 3.960 0.008 1
714 78 78 GLU HB2 H 2.064 0.008 2
715 78 78 GLU HB3 H 2.190 0.008 2
716 78 78 GLU HG2 H 2.310 0.008 2
717 78 78 GLU HG3 H 2.412 0.008 2
718 78 78 GLU CA C 58.229 0.200 1
719 78 78 GLU CB C 29.379 0.200 1
720 78 78 GLU CG C 36.351 0.200 1
721 78 78 GLU N N 125.349 0.150 1
722 79 79 LYS H H 7.706 0.008 1
723 79 79 LYS HA H 4.057 0.008 1
724 79 79 LYS HB2 H 1.717 0.008 2
725 79 79 LYS HB3 H 1.633 0.008 2
726 79 79 LYS HD2 H 0.812 0.008 2
727 79 79 LYS HD3 H 0.812 0.008 2
728 79 79 LYS HE2 H 3.040 0.008 2
729 79 79 LYS HE3 H 3.040 0.008 2
730 79 79 LYS HG2 H 1.570 0.008 2
731 79 79 LYS HG3 H 1.434 0.008 2
732 79 79 LYS CA C 58.769 0.200 1
733 79 79 LYS CB C 32.409 0.200 1
734 79 79 LYS CD C 25.248 0.200 1
735 79 79 LYS CE C 42.008 0.200 1
736 79 79 LYS CG C 25.560 0.200 1
737 79 79 LYS N N 118.709 0.150 1
738 80 80 LEU H H 7.307 0.008 1
739 80 80 LEU HA H 3.713 0.008 1
740 80 80 LEU HB2 H 1.768 0.008 2
741 80 80 LEU HB3 H 1.290 0.008 2
742 80 80 LEU HD1 H 1.461 0.008 1
743 80 80 LEU HD2 H 0.748 0.008 1
744 80 80 LEU HG H 1.021 0.008 1
745 80 80 LEU CA C 56.009 0.200 1
746 80 80 LEU CB C 41.019 0.200 1
747 80 80 LEU CD1 C 26.868 0.200 2
748 80 80 LEU CD2 C 23.580 0.200 2
749 80 80 LEU CG C 27.648 0.200 1
750 80 80 LEU N N 114.249 0.150 1
751 81 81 ASP H H 7.385 0.008 1
752 81 81 ASP HA H 4.478 0.008 1
753 81 81 ASP HB2 H 2.821 0.008 2
754 81 81 ASP HB3 H 2.741 0.008 2
755 81 81 ASP CA C 56.759 0.200 1
756 81 81 ASP CB C 40.899 0.200 1
757 81 81 ASP N N 116.297 0.150 1
758 82 82 THR H H 7.119 0.008 1
759 82 82 THR HA H 4.527 0.008 1
760 82 82 THR HB H 4.312 0.008 1
761 82 82 THR HG2 H 1.255 0.008 1
762 82 82 THR CA C 61.819 0.200 1
763 82 82 THR CB C 70.199 0.200 1
764 82 82 THR CG2 C 22.352 0.200 1
765 82 82 THR N N 105.679 0.150 1
766 83 83 GLU H H 8.218 0.008 1
767 83 83 GLU HA H 4.915 0.008 1
768 83 83 GLU HB2 H 2.030 0.008 2
769 83 83 GLU HB3 H 1.752 0.008 2
770 83 83 GLU HG2 H 2.192 0.008 2
771 83 83 GLU HG3 H 2.192 0.008 2
772 83 83 GLU CA C 54.072 0.200 1
773 83 83 GLU CB C 30.331 0.200 1
774 83 83 GLU CG C 36.215 0.200 1
775 83 83 GLU N N 122.279 0.150 1
776 84 84 PRO HA H 4.197 0.008 1
777 84 84 PRO HB2 H 2.161 0.008 2
778 84 84 PRO HB3 H 1.712 0.008 2
779 84 84 PRO HD2 H 3.721 0.008 2
780 84 84 PRO HD3 H 3.108 0.008 2
781 84 84 PRO HG2 H 1.933 0.008 2
782 84 84 PRO HG3 H 2.022 0.008 2
783 84 84 PRO CA C 65.609 0.200 1
784 84 84 PRO CB C 30.589 0.200 1
785 84 84 PRO CD C 50.122 0.200 1
786 84 84 PRO CG C 27.131 0.200 1
787 85 85 GLU H H 9.457 0.008 1
788 85 85 GLU HA H 4.329 0.008 1
789 85 85 GLU HB2 H 2.199 0.008 2
790 85 85 GLU HB3 H 2.243 0.008 2
791 85 85 GLU HG2 H 2.126 0.008 2
792 85 85 GLU HG3 H 2.126 0.008 2
793 85 85 GLU CA C 58.419 0.200 1
794 85 85 GLU CB C 27.649 0.200 1
795 85 85 GLU CG C 35.342 0.200 1
796 85 85 GLU N N 115.279 0.150 1
797 86 86 LEU H H 8.210 0.008 1
798 86 86 LEU HA H 3.896 0.008 1
799 86 86 LEU HB2 H 1.736 0.008 2
800 86 86 LEU HB3 H 1.120 0.008 2
801 86 86 LEU HD1 H 0.778 0.008 1
802 86 86 LEU HD2 H 0.816 0.008 1
803 86 86 LEU HG H 1.768 0.008 1
804 86 86 LEU CA C 58.549 0.200 1
805 86 86 LEU CB C 42.479 0.200 1
806 86 86 LEU CD1 C 23.471 0.200 2
807 86 86 LEU CD2 C 25.214 0.200 2
808 86 86 LEU CG C 27.213 0.200 1
809 86 86 LEU N N 125.719 0.150 1
810 87 87 ILE H H 7.894 0.008 1
811 87 87 ILE HA H 3.525 0.008 1
812 87 87 ILE HB H 1.722 0.008 1
813 87 87 ILE HD1 H 0.928 0.008 1
814 87 87 ILE HG12 H 1.401 0.008 2
815 87 87 ILE HG13 H 1.671 0.008 2
816 87 87 ILE HG2 H 0.907 0.008 1
817 87 87 ILE CA C 65.119 0.200 1
818 87 87 ILE CB C 37.563 0.200 1
819 87 87 ILE CD1 C 14.445 0.200 1
820 87 87 ILE CG1 C 29.336 0.200 1
821 87 87 ILE CG2 C 18.329 0.200 1
822 87 87 ILE N N 116.969 0.150 1
823 88 88 ASN H H 6.823 0.008 1
824 88 88 ASN HA H 4.461 0.008 1
825 88 88 ASN HB2 H 2.892 0.008 2
826 88 88 ASN HB3 H 2.612 0.008 2
827 88 88 ASN HD21 H 8.312 0.008 2
828 88 88 ASN HD22 H 7.289 0.008 2
829 88 88 ASN CA C 56.379 0.200 1
830 88 88 ASN CB C 41.219 0.200 1
831 88 88 ASN N N 110.160 0.150 1
832 88 88 ASN ND2 N 108.270 0.150 1
833 89 89 LYS H H 7.971 0.008 1
834 89 89 LYS HA H 4.004 0.008 1
835 89 89 LYS HB2 H 1.840 0.008 2
836 89 89 LYS HB3 H 1.601 0.008 2
837 89 89 LYS HG2 H 1.403 0.008 2
838 89 89 LYS HG3 H 1.535 0.008 2
839 89 89 LYS CA C 58.319 0.200 1
840 89 89 LYS CB C 33.929 0.200 1
841 89 89 LYS CG C 25.224 0.200 1
842 89 89 LYS N N 116.449 0.150 1
843 90 90 ASP H H 8.217 0.008 1
844 90 90 ASP HA H 5.097 0.008 1
845 90 90 ASP HB2 H 2.622 0.008 2
846 90 90 ASP HB3 H 2.458 0.008 2
847 90 90 ASP CA C 52.813 0.200 1
848 90 90 ASP CB C 41.504 0.200 1
849 90 90 ASP N N 115.166 0.150 1
850 91 91 PRO HA H 4.324 0.008 1
851 91 91 PRO HB2 H 2.876 0.008 2
852 91 91 PRO HB3 H 2.619 0.008 2
853 91 91 PRO HD2 H 3.542 0.008 2
854 91 91 PRO HD3 H 3.710 0.008 2
855 91 91 PRO HG2 H 2.173 0.008 2
856 91 91 PRO HG3 H 1.976 0.008 2
857 91 91 PRO CA C 65.979 0.200 1
858 91 91 PRO CB C 30.199 0.200 1
859 91 91 PRO CD C 50.325 0.200 1
860 91 91 PRO CG C 27.682 0.200 1
861 92 92 GLU H H 8.373 0.008 1
862 92 92 GLU HA H 4.272 0.008 1
863 92 92 GLU HB2 H 1.274 0.008 2
864 92 92 GLU HB3 H 1.473 0.008 2
865 92 92 GLU HG2 H 2.045 0.008 2
866 92 92 GLU CA C 54.629 0.200 1
867 92 92 GLU CB C 28.019 0.200 1
868 92 92 GLU CG C 37.359 0.200 1
869 92 92 GLU N N 114.019 0.150 1
870 93 93 GLY H H 7.302 0.008 1
871 93 93 GLY HA2 H 3.763 0.008 2
872 93 93 GLY HA3 H 4.231 0.008 2
873 93 93 GLY CA C 46.149 0.200 1
874 93 93 GLY N N 110.989 0.150 1
875 94 94 GLU H H 9.364 0.008 1
876 94 94 GLU HA H 4.403 0.008 1
877 94 94 GLU HB2 H 2.028 0.008 2
878 94 94 GLU HB3 H 2.334 0.008 2
879 94 94 GLU HG2 H 2.438 0.008 2
880 94 94 GLU HG3 H 2.585 0.008 2
881 94 94 GLU CA C 58.629 0.200 1
882 94 94 GLU CB C 30.819 0.200 1
883 94 94 GLU CG C 36.971 0.200 1
884 94 94 GLU N N 129.789 0.150 1
885 95 95 GLY H H 8.538 0.008 1
886 95 95 GLY HA2 H 3.851 0.008 2
887 95 95 GLY HA3 H 3.114 0.008 2
888 95 95 GLY CA C 45.689 0.200 1
889 95 95 GLY N N 104.749 0.150 1
890 96 96 TRP H H 6.854 0.008 1
891 96 96 TRP HA H 4.265 0.008 1
892 96 96 TRP HB2 H 3.354 0.008 2
893 96 96 TRP HB3 H 3.115 0.008 2
894 96 96 TRP HD1 H 7.968 0.008 1
895 96 96 TRP HE1 H 10.273 0.008 1
896 96 96 TRP HE3 H 7.172 0.008 1
897 96 96 TRP HH2 H 6.871 0.008 1
898 96 96 TRP HZ2 H 7.476 0.008 1
899 96 96 TRP HZ3 H 6.517 0.008 1
900 96 96 TRP CA C 56.499 0.200 1
901 96 96 TRP CB C 28.649 0.200 1
902 96 96 TRP CD1 C 128.884 0.200 1
903 96 96 TRP CE3 C 119.641 0.200 1
904 96 96 TRP CH2 C 123.030 0.200 1
905 96 96 TRP CZ2 C 114.728 0.200 1
906 96 96 TRP CZ3 C 120.695 0.200 1
907 96 96 TRP NE1 N 131.211 0.150 1
908 97 97 LEU H H 8.854 0.008 1
909 97 97 LEU HA H 4.456 0.008 1
910 97 97 LEU HB2 H 1.619 0.008 2
911 97 97 LEU HB3 H 1.299 0.008 2
912 97 97 LEU HD1 H 0.878 0.008 1
913 97 97 LEU HD2 H 0.783 0.008 1
914 97 97 LEU HG H 1.821 0.008 1
915 97 97 LEU CA C 57.329 0.200 1
916 97 97 LEU CB C 45.609 0.200 1
917 97 97 LEU CD1 C 27.112 0.200 2
918 97 97 LEU CD2 C 24.666 0.200 2
919 97 97 LEU CG C 27.820 0.200 1
920 97 97 LEU N N 115.429 0.150 1
921 98 98 PHE H H 7.428 0.008 1
922 98 98 PHE HA H 5.629 0.008 1
923 98 98 PHE HB2 H 3.480 0.008 2
924 98 98 PHE HB3 H 3.161 0.008 2
925 98 98 PHE HD1 H 6.774 0.008 3
926 98 98 PHE HD2 H 6.774 0.008 3
927 98 98 PHE HE1 H 7.043 0.008 3
928 98 98 PHE HE2 H 7.043 0.008 3
929 98 98 PHE HZ H 6.825 0.008 1
930 98 98 PHE CA C 56.029 0.200 1
931 98 98 PHE CB C 41.239 0.200 1
932 98 98 PHE CD1 C 132.296 0.200 3
933 98 98 PHE CE1 C 130.265 0.200 3
934 98 98 PHE CZ C 128.878 0.200 1
935 98 98 PHE N N 109.729 0.150 1
936 99 99 LYS H H 9.478 0.008 1
937 99 99 LYS HA H 5.704 0.008 1
938 99 99 LYS HB2 H 1.496 0.008 2
939 99 99 LYS HB3 H 1.458 0.008 2
940 99 99 LYS HG2 H 1.013 0.008 2
941 99 99 LYS HG3 H 1.286 0.008 2
942 99 99 LYS CA C 54.279 0.200 1
943 99 99 LYS CB C 36.879 0.200 1
944 99 99 LYS CG C 25.587 0.200 1
945 99 99 LYS N N 118.009 0.150 1
946 100 100 MET H H 9.766 0.008 1
947 100 100 MET HA H 5.715 0.008 1
948 100 100 MET HB2 H 1.802 0.008 2
949 100 100 MET HB3 H 1.950 0.008 2
950 100 100 MET HE H 1.714 0.008 1
951 100 100 MET HG2 H 2.361 0.008 2
952 100 100 MET HG3 H 2.328 0.008 2
953 100 100 MET CA C 53.879 0.200 1
954 100 100 MET CB C 37.409 0.200 1
955 100 100 MET CE C 16.327 0.200 1
956 100 100 MET CG C 30.117 0.200 1
957 100 100 MET N N 119.409 0.150 1
958 101 101 GLU H H 9.077 0.008 1
959 101 101 GLU HA H 4.998 0.008 1
960 101 101 GLU HB2 H 1.962 0.008 2
961 101 101 GLU HB3 H 1.998 0.008 2
962 101 101 GLU HG2 H 2.276 0.008 2
963 101 101 GLU HG3 H 2.173 0.008 2
964 101 101 GLU CA C 55.309 0.200 1
965 101 101 GLU CB C 31.129 0.200 1
966 101 101 GLU CG C 36.887 0.200 1
967 101 101 GLU N N 124.269 0.150 1
968 102 102 ILE H H 8.554 0.008 1
969 102 102 ILE HA H 4.408 0.008 1
970 102 102 ILE HB H 2.249 0.008 1
971 102 102 ILE HD1 H 0.768 0.008 1
972 102 102 ILE HG12 H 1.500 0.008 2
973 102 102 ILE HG13 H 0.999 0.008 2
974 102 102 ILE HG2 H 0.829 0.008 1
975 102 102 ILE CA C 61.929 0.200 1
976 102 102 ILE CB C 38.369 0.200 1
977 102 102 ILE CD1 C 14.645 0.200 1
978 102 102 ILE CG1 C 26.113 0.200 1
979 102 102 ILE CG2 C 18.950 0.200 1
980 102 102 ILE N N 123.519 0.150 1
981 103 103 SER H H 7.994 0.008 1
982 103 103 SER HA H 4.561 0.008 1
983 103 103 SER HB2 H 3.711 0.008 2
984 103 103 SER HB3 H 3.833 0.008 2
985 103 103 SER CA C 59.159 0.200 1
986 103 103 SER CB C 65.029 0.200 1
987 103 103 SER N N 117.799 0.150 1
988 104 104 ASP H H 9.712 0.008 1
989 104 104 ASP HA H 4.832 0.008 1
990 104 104 ASP HB2 H 2.694 0.008 2
991 104 104 ASP HB3 H 2.498 0.008 2
992 104 104 ASP CA C 53.449 0.200 1
993 104 104 ASP CB C 41.719 0.200 1
994 104 104 ASP N N 124.799 0.150 1
995 105 105 GLU H H 9.126 0.008 1
996 105 105 GLU HA H 3.838 0.008 1
997 105 105 GLU HB2 H 2.089 0.008 2
998 105 105 GLU HB3 H 2.041 0.008 2
999 105 105 GLU HG2 H 2.260 0.008 2
1000 105 105 GLU HG3 H 2.260 0.008 2
1001 105 105 GLU CA C 59.139 0.200 1
1002 105 105 GLU CB C 29.399 0.200 1
1003 105 105 GLU CG C 36.938 0.200 1
1004 105 105 GLU N N 124.759 0.150 1
1005 106 106 GLY H H 8.868 0.008 1
1006 106 106 GLY HA2 H 3.941 0.008 2
1007 106 106 GLY HA3 H 3.941 0.008 2
1008 106 106 GLY CA C 46.949 0.200 1
1009 106 106 GLY N N 110.239 0.150 1
1010 107 107 GLU H H 7.711 0.008 1
1011 107 107 GLU HA H 4.124 0.008 1
1012 107 107 GLU HB2 H 2.042 0.008 2
1013 107 107 GLU HB3 H 2.445 0.008 2
1014 107 107 GLU HG2 H 2.218 0.008 2
1015 107 107 GLU HG3 H 2.218 0.008 2
1016 107 107 GLU CA C 57.499 0.200 1
1017 107 107 GLU CB C 31.849 0.200 1
1018 107 107 GLU CG C 36.612 0.200 1
1019 107 107 GLU N N 118.579 0.150 1
1020 108 108 LEU H H 7.564 0.008 1
1021 108 108 LEU HA H 3.919 0.008 1
1022 108 108 LEU HB2 H 1.941 0.008 2
1023 108 108 LEU HB3 H 1.472 0.008 2
1024 108 108 LEU HD1 H 0.989 0.008 1
1025 108 108 LEU HD2 H 0.836 0.008 1
1026 108 108 LEU HG H 1.715 0.008 1
1027 108 108 LEU CA C 57.299 0.200 1
1028 108 108 LEU CB C 41.769 0.200 1
1029 108 108 LEU CD1 C 25.300 0.200 2
1030 108 108 LEU CD2 C 24.541 0.200 2
1031 108 108 LEU CG C 27.710 0.200 1
1032 108 108 LEU N N 116.316 0.150 1
1033 109 109 GLU H H 7.252 0.008 1
1034 109 109 GLU HA H 4.060 0.008 1
1035 109 109 GLU HB2 H 2.049 0.008 2
1036 109 109 GLU HB3 H 2.141 0.008 2
1037 109 109 GLU HG2 H 2.326 0.008 2
1038 109 109 GLU HG3 H 2.401 0.008 2
1039 109 109 GLU CA C 58.529 0.200 1
1040 109 109 GLU CB C 29.609 0.200 1
1041 109 109 GLU CG C 35.946 0.200 1
1042 109 109 GLU N N 116.489 0.150 1
1043 110 110 ASP H H 7.373 0.008 1
1044 110 110 ASP HA H 4.733 0.008 1
1045 110 110 ASP HB2 H 2.672 0.008 2
1046 110 110 ASP HB3 H 2.672 0.008 2
1047 110 110 ASP CA C 53.999 0.200 1
1048 110 110 ASP CB C 41.299 0.200 1
1049 110 110 ASP N N 115.309 0.150 1
1050 111 111 LEU H H 7.138 0.008 1
1051 111 111 LEU HA H 4.520 0.008 1
1052 111 111 LEU HB2 H 1.723 0.008 2
1053 111 111 LEU HB3 H 1.672 0.008 2
1054 111 111 LEU HD1 H 0.751 0.008 1
1055 111 111 LEU HD2 H 0.822 0.008 1
1056 111 111 LEU HG H 1.789 0.008 1
1057 111 111 LEU CA C 54.829 0.200 1
1058 111 111 LEU CB C 42.880 0.200 1
1059 111 111 LEU CD1 C 23.809 0.200 2
1060 111 111 LEU CD2 C 26.351 0.200 2
1061 111 111 LEU CG C 28.018 0.200 1
1062 111 111 LEU N N 118.859 0.150 1
1063 112 112 LEU H H 9.276 0.008 1
1064 112 112 LEU HA H 4.653 0.008 1
1065 112 112 LEU HB2 H 1.701 0.008 2
1066 112 112 LEU HB3 H 1.793 0.008 2
1067 112 112 LEU HD1 H 0.686 0.008 1
1068 112 112 LEU HD2 H 0.720 0.008 1
1069 112 112 LEU HG H 1.741 0.008 1
1070 112 112 LEU CA C 54.899 0.200 1
1071 112 112 LEU CB C 44.139 0.200 1
1072 112 112 LEU CD1 C 25.313 0.200 2
1073 112 112 LEU CD2 C 23.621 0.200 2
1074 112 112 LEU CG C 27.944 0.200 1
1075 112 112 LEU N N 121.049 0.150 1
1076 113 113 ASP H H 8.250 0.008 1
1077 113 113 ASP HA H 5.095 0.008 1
1078 113 113 ASP HB2 H 2.931 0.008 2
1079 113 113 ASP HB3 H 3.256 0.008 2
1080 113 113 ASP CA C 52.809 0.200 1
1081 113 113 ASP CB C 41.479 0.200 1
1082 113 113 ASP N N 119.389 0.150 1
1083 114 114 GLU H H 8.829 0.008 1
1084 114 114 GLU HA H 3.908 0.008 1
1085 114 114 GLU HB2 H 2.395 0.008 2
1086 114 114 GLU HB3 H 2.203 0.008 2
1087 114 114 GLU HG2 H 2.307 0.008 2
1088 114 114 GLU HG3 H 2.307 0.008 2
1089 114 114 GLU CA C 61.009 0.200 1
1090 114 114 GLU CB C 30.289 0.200 1
1091 114 114 GLU CG C 36.115 0.200 1
1092 114 114 GLU N N 118.999 0.150 1
1093 115 115 GLN H H 8.397 0.008 1
1094 115 115 GLN HA H 4.060 0.008 1
1095 115 115 GLN HB2 H 2.111 0.008 2
1096 115 115 GLN HB3 H 2.215 0.008 2
1097 115 115 GLN HE21 H 7.388 0.008 2
1098 115 115 GLN HE22 H 6.727 0.008 2
1099 115 115 GLN HG2 H 2.442 0.008 2
1100 115 115 GLN HG3 H 2.442 0.008 2
1101 115 115 GLN CA C 59.419 0.200 1
1102 115 115 GLN CB C 27.909 0.200 1
1103 115 115 GLN CG C 33.998 0.200 1
1104 115 115 GLN N N 118.549 0.150 1
1105 115 115 GLN NE2 N 112.073 0.150 1
1106 116 116 ALA H H 8.222 0.008 1
1107 116 116 ALA HA H 4.268 0.008 1
1108 116 116 ALA HB H 1.623 0.008 1
1109 116 116 ALA CA C 54.719 0.200 1
1110 116 116 ALA CB C 18.999 0.200 1
1111 116 116 ALA N N 122.439 0.150 1
1112 117 117 TYR H H 8.953 0.008 1
1113 117 117 TYR HA H 4.246 0.008 1
1114 117 117 TYR HB2 H 2.703 0.008 2
1115 117 117 TYR HB3 H 2.504 0.008 2
1116 117 117 TYR HD1 H 6.564 0.008 3
1117 117 117 TYR HD2 H 6.564 0.008 3
1118 117 117 TYR HE1 H 6.952 0.008 3
1119 117 117 TYR HE2 H 6.952 0.008 3
1120 117 117 TYR CA C 61.969 0.200 1
1121 117 117 TYR CB C 38.559 0.200 1
1122 117 117 TYR CD1 C 132.780 0.200 3
1123 117 117 TYR CE1 C 119.580 0.200 3
1124 117 117 TYR N N 121.379 0.150 1
1125 118 118 GLN H H 8.351 0.008 1
1126 118 118 GLN HA H 3.724 0.008 1
1127 118 118 GLN HB2 H 2.108 0.008 2
1128 118 118 GLN HB3 H 2.210 0.008 2
1129 118 118 GLN HE21 H 6.782 0.008 2
1130 118 118 GLN HE22 H 7.691 0.008 2
1131 118 118 GLN HG2 H 2.574 0.008 2
1132 118 118 GLN HG3 H 2.443 0.008 2
1133 118 118 GLN CA C 59.559 0.200 1
1134 118 118 GLN CB C 27.609 0.200 1
1135 118 118 GLN CG C 33.796 0.200 1
1136 118 118 GLN N N 120.199 0.150 1
1137 118 118 GLN NE2 N 112.307 0.150 1
1138 119 119 GLU H H 7.946 0.008 1
1139 119 119 GLU HA H 3.970 0.008 1
1140 119 119 GLU HB2 H 2.093 0.008 2
1141 119 119 GLU HB3 H 2.093 0.008 2
1142 119 119 GLU HG2 H 2.249 0.008 2
1143 119 119 GLU HG3 H 2.249 0.008 2
1144 119 119 GLU CA C 59.459 0.200 1
1145 119 119 GLU CB C 29.419 0.200 1
1146 119 119 GLU CG C 36.349 0.200 1
1147 119 119 GLU N N 119.349 0.150 1
1148 120 120 PHE H H 8.154 0.008 1
1149 120 120 PHE HA H 4.288 0.008 1
1150 120 120 PHE HB2 H 3.276 0.008 2
1151 120 120 PHE HB3 H 3.172 0.008 2
1152 120 120 PHE HD1 H 7.176 0.008 3
1153 120 120 PHE HD2 H 7.176 0.008 3
1154 120 120 PHE HE1 H 7.278 0.008 3
1155 120 120 PHE HE2 H 7.278 0.008 3
1156 120 120 PHE HZ H 7.422 0.008 1
1157 120 120 PHE CA C 60.789 0.200 1
1158 120 120 PHE CB C 39.079 0.200 1
1159 120 120 PHE CD1 C 131.400 0.200 3
1160 120 120 PHE CE1 C 131.491 0.200 3
1161 120 120 PHE CZ C 130.570 0.200 1
1162 120 120 PHE N N 121.559 0.150 1
1163 121 121 CYS H H 7.973 0.008 1
1164 121 121 CYS HA H 3.592 0.008 1
1165 121 121 CYS HB2 H 2.568 0.008 2
1166 121 121 CYS HB3 H 2.023 0.008 2
1167 121 121 CYS CA C 62.969 0.200 1
1168 121 121 CYS CB C 27.129 0.200 1
1169 121 121 CYS N N 115.919 0.150 1
1170 122 122 ALA H H 7.304 0.008 1
1171 122 122 ALA HA H 4.171 0.008 1
1172 122 122 ALA HB H 1.414 0.008 1
1173 122 122 ALA CA C 53.069 0.200 1
1174 122 122 ALA CB C 18.639 0.200 1
1175 122 122 ALA N N 120.399 0.150 1
1176 123 123 GLN H H 7.315 0.008 1
1177 123 123 GLN HA H 4.275 0.008 1
1178 123 123 GLN HB2 H 2.108 0.008 2
1179 123 123 GLN HB3 H 1.992 0.008 2
1180 123 123 GLN HE21 H 6.696 0.008 2
1181 123 123 GLN HE22 H 7.399 0.008 2
1182 123 123 GLN HG2 H 2.371 0.008 2
1183 123 123 GLN HG3 H 2.449 0.008 2
1184 123 123 GLN CA C 55.709 0.200 1
1185 123 123 GLN CB C 29.359 0.200 1
1186 123 123 GLN CG C 33.789 0.200 1
1187 123 123 GLN N N 116.779 0.150 1
1188 123 123 GLN NE2 N 110.823 0.150 1
1189 124 124 GLU H H 7.461 0.008 1
1190 124 124 GLU HA H 3.976 0.008 1
1191 124 124 GLU HB2 H 1.954 0.008 2
1192 124 124 GLU HB3 H 1.788 0.008 2
1193 124 124 GLU HG2 H 2.114 0.008 2
1194 124 124 GLU HG3 H 2.114 0.008 2
1195 124 124 GLU CA C 58.567 0.200 1
1196 124 124 GLU CB C 30.933 0.200 1
1197 124 124 GLU CG C 36.618 0.200 1
1198 124 124 GLU N N 126.729 0.150 1
stop_
save_