data_10092
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the DEATH domain of Interleukin-1 receptor-associated
kinase4 (IRAK4) from Mus musculus
;
_BMRB_accession_number 10092
_BMRB_flat_file_name bmr10092.str
_Entry_type original
_Submission_date 2007-01-24
_Accession_date 2007-01-24
_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 Nameki N. . .
2 Tomizawa T. . .
3 Koshiba S. . .
4 Kigawa T. . .
5 Yokoyama S. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 705
"13C chemical shifts" 531
"15N chemical shifts" 112
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-08-14 original author .
stop_
_Original_release_date 2008-08-14
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution structure of the DEATH domain of Interleukin-1 receptor-associated
kinase4 (IRAK4) from Mus musculus
;
_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 Nameki N. . .
2 Tomizawa T. . .
3 Koshiba S. . .
4 Kigawa T. . .
5 Yokoyama S. . .
stop_
_Journal_abbreviation .
_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 'interleukin-1 receptor-associated kinase 4'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'interleukin-1 receptor-associated kinase 4' $entity_1
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state 'protein monomer'
_System_paramagnetic no
_System_thiol_state 'all free'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'DEATH domain'
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 127
_Mol_residue_sequence
;
GSSGSSGMNKPLTPSTYIRN
LNVGILRKLSDFIDPQEGWK
KLAVAIKKPSGDDRYNQFHI
RRFEALLQTGKSPTCELLFD
WGTTNCTVGDLVDLLVQIEL
FAPATLLLPDAVPQTVKSLP
PSGPSSG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 SER 4 GLY 5 SER
6 SER 7 GLY 8 MET 9 ASN 10 LYS
11 PRO 12 LEU 13 THR 14 PRO 15 SER
16 THR 17 TYR 18 ILE 19 ARG 20 ASN
21 LEU 22 ASN 23 VAL 24 GLY 25 ILE
26 LEU 27 ARG 28 LYS 29 LEU 30 SER
31 ASP 32 PHE 33 ILE 34 ASP 35 PRO
36 GLN 37 GLU 38 GLY 39 TRP 40 LYS
41 LYS 42 LEU 43 ALA 44 VAL 45 ALA
46 ILE 47 LYS 48 LYS 49 PRO 50 SER
51 GLY 52 ASP 53 ASP 54 ARG 55 TYR
56 ASN 57 GLN 58 PHE 59 HIS 60 ILE
61 ARG 62 ARG 63 PHE 64 GLU 65 ALA
66 LEU 67 LEU 68 GLN 69 THR 70 GLY
71 LYS 72 SER 73 PRO 74 THR 75 CYS
76 GLU 77 LEU 78 LEU 79 PHE 80 ASP
81 TRP 82 GLY 83 THR 84 THR 85 ASN
86 CYS 87 THR 88 VAL 89 GLY 90 ASP
91 LEU 92 VAL 93 ASP 94 LEU 95 LEU
96 VAL 97 GLN 98 ILE 99 GLU 100 LEU
101 PHE 102 ALA 103 PRO 104 ALA 105 THR
106 LEU 107 LEU 108 LEU 109 PRO 110 ASP
111 ALA 112 VAL 113 PRO 114 GLN 115 THR
116 VAL 117 LYS 118 SER 119 LEU 120 PRO
121 PRO 122 SER 123 GLY 124 PRO 125 SER
126 SER 127 GLY
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 1WH4 "Solution Structure Of The Death Domain Of Interleukin-1 Receptor-Associated Kinase4 (Irak4) From Mus Musculus" 100.00 127 100.00 100.00 5.45e-86
PDB 2A9I "Molecular Structure Of The Interleukin-1 Receptor- Associated Kinase-4 Death Domain" 88.98 113 99.12 99.12 6.18e-75
DBJ BAB32090 "unnamed protein product [Mus musculus]" 89.76 197 100.00 100.00 2.55e-77
DBJ BAC26146 "unnamed protein product [Mus musculus]" 89.76 459 100.00 100.00 4.81e-75
DBJ BAE24205 "unnamed protein product [Mus musculus]" 89.76 453 100.00 100.00 6.09e-75
GB AAH51676 "Interleukin-1 receptor-associated kinase 4 [Mus musculus]" 89.76 459 100.00 100.00 5.13e-75
GB AAM15773 "interleukin-1 receptor associated kinase 4 [Mus musculus]" 89.76 459 100.00 100.00 4.81e-75
GB ABK42447 "IRAK4 [synthetic construct]" 89.76 459 100.00 100.00 4.81e-75
GB EDL04264 "interleukin-1 receptor-associated kinase 4, isoform CRA_a [Mus musculus]" 89.76 459 99.12 100.00 8.22e-75
GB EDL04265 "interleukin-1 receptor-associated kinase 4, isoform CRA_b [Mus musculus]" 89.76 239 99.12 100.00 1.59e-76
REF NP_084202 "interleukin-1 receptor-associated kinase 4 [Mus musculus]" 89.76 459 100.00 100.00 4.81e-75
REF XP_011243947 "PREDICTED: interleukin-1 receptor-associated kinase 4 isoform X1 [Mus musculus]" 89.76 254 100.00 100.00 8.03e-76
SP Q8R4K2 "RecName: Full=Interleukin-1 receptor-associated kinase 4; Short=IRAK-4" 89.76 459 100.00 100.00 4.81e-75
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 mouse 10090 Eukaryota Metazoa Mus musculus
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$entity_1 'cell free synthesis' . . . . plasmid P021209-23
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 0.7 mM '[U-13C; U-15N]'
d-Tris-HCl 20 mM .
NaCl 100 mM .
d-DTT 1 mM .
NaN3 0.02 % .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name xwinnmr
_Version 2.6
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name NMRPipe
_Version 20020425
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, F.' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name NMRView
_Version 5.0.4
loop_
_Vendor
_Address
_Electronic_address
'Johnson, B.A.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_software_4
_Saveframe_category software
_Name Kujira
_Version 0.901
loop_
_Vendor
_Address
_Electronic_address
'Kobayashi, N.' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_software_5
_Saveframe_category software
_Name CYANA
_Version 1.0.7
loop_
_Vendor
_Address
_Electronic_address
'Guntert, P.' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_software_6
_Saveframe_category software
_Name OPALp
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Billeter, M.' . .
'Guntert, P.' . .
'Koradi, R.' . .
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_
#############################
# NMR applied experiments #
#############################
save_3D_15N-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label $sample_1
save_
save_3D_13C-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label $sample_1
save_
save_3D_15N-separated_NOESY
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_3D_13C-separated_NOESY
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_condition_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 120 0.1 mM
pH 7.5 0.05 pH
pressure 1 0.001 atm
temperature 296 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_reference_1
_Saveframe_category chemical_shift_reference
_Details
;
Chemical shift reference of 1H was based on the proton of water (4.784ppm at
298K) and then those of 15N and 13C were calculated based on their gyromagnetic
ratios.
;
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D 15N-separated NOESY'
'3D 13C-separated NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $condition_1
_Chem_shift_reference_set_label $reference_1
_Mol_system_component_name 'interleukin-1 receptor-associated kinase 4'
_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 8 8 MET HA H 4.475 0.030 1
2 8 8 MET HB2 H 2.073 0.030 1
3 8 8 MET HB3 H 2.073 0.030 1
4 8 8 MET HG2 H 2.526 0.030 1
5 8 8 MET HG3 H 2.526 0.030 1
6 8 8 MET HE H 2.112 0.030 1
7 8 8 MET CA C 55.625 0.300 1
8 8 8 MET CE C 16.980 0.300 1
9 9 9 ASN HA H 4.751 0.030 1
10 9 9 ASN HB2 H 2.823 0.030 2
11 9 9 ASN HB3 H 2.749 0.030 2
12 9 9 ASN CB C 38.890 0.300 1
13 10 10 LYS H H 8.545 0.030 1
14 10 10 LYS HA H 4.613 0.030 1
15 10 10 LYS HB2 H 1.713 0.030 2
16 10 10 LYS HB3 H 1.854 0.030 2
17 10 10 LYS HG2 H 1.489 0.030 2
18 10 10 LYS HG3 H 1.438 0.030 2
19 10 10 LYS CA C 54.153 0.300 1
20 10 10 LYS CB C 32.646 0.300 1
21 10 10 LYS CG C 24.678 0.300 1
22 11 11 PRO HA H 4.425 0.030 1
23 11 11 PRO HB2 H 2.325 0.030 2
24 11 11 PRO HB3 H 1.878 0.030 2
25 11 11 PRO HG2 H 1.970 0.030 1
26 11 11 PRO HG3 H 1.970 0.030 1
27 11 11 PRO HD2 H 3.638 0.030 2
28 11 11 PRO HD3 H 3.805 0.030 2
29 11 11 PRO C C 176.799 0.300 1
30 11 11 PRO CA C 63.010 0.300 1
31 11 11 PRO CB C 32.246 0.300 1
32 11 11 PRO CG C 27.385 0.300 1
33 11 11 PRO CD C 50.784 0.300 1
34 12 12 LEU H H 8.536 0.030 1
35 12 12 LEU HA H 4.397 0.030 1
36 12 12 LEU HB2 H 1.380 0.030 2
37 12 12 LEU HB3 H 1.935 0.030 2
38 12 12 LEU HG H 1.863 0.030 1
39 12 12 LEU HD1 H 0.967 0.030 1
40 12 12 LEU HD2 H 1.044 0.030 1
41 12 12 LEU C C 176.241 0.300 1
42 12 12 LEU CA C 54.945 0.300 1
43 12 12 LEU CB C 42.833 0.300 1
44 12 12 LEU CG C 27.332 0.300 1
45 12 12 LEU CD1 C 24.419 0.300 2
46 12 12 LEU CD2 C 26.538 0.300 2
47 12 12 LEU N N 121.991 0.300 1
48 13 13 THR H H 7.900 0.030 1
49 13 13 THR HA H 4.907 0.030 1
50 13 13 THR HB H 4.560 0.030 1
51 13 13 THR HG2 H 1.135 0.030 1
52 13 13 THR C C 173.833 0.300 1
53 13 13 THR CA C 58.679 0.300 1
54 13 13 THR CB C 69.651 0.300 1
55 13 13 THR CG2 C 21.491 0.300 1
56 13 13 THR N N 111.625 0.300 1
57 14 14 PRO HA H 4.054 0.030 1
58 14 14 PRO HB2 H 1.991 0.030 2
59 14 14 PRO HB3 H 2.358 0.030 2
60 14 14 PRO HG2 H 2.180 0.030 2
61 14 14 PRO HG3 H 2.015 0.030 2
62 14 14 PRO HD2 H 3.840 0.030 2
63 14 14 PRO HD3 H 3.911 0.030 2
64 14 14 PRO C C 176.799 0.300 1
65 14 14 PRO CA C 65.024 0.300 1
66 14 14 PRO CB C 31.717 0.300 1
67 14 14 PRO CG C 27.996 0.300 1
68 14 14 PRO CD C 50.600 0.300 1
69 15 15 SER H H 7.428 0.030 1
70 15 15 SER HA H 4.286 0.030 1
71 15 15 SER HB2 H 3.832 0.030 2
72 15 15 SER HB3 H 3.772 0.030 2
73 15 15 SER C C 174.149 0.300 1
74 15 15 SER CA C 58.043 0.300 1
75 15 15 SER CB C 63.328 0.300 1
76 15 15 SER N N 106.562 0.300 1
77 16 16 THR H H 7.648 0.030 1
78 16 16 THR HA H 3.809 0.030 1
79 16 16 THR HB H 4.088 0.030 1
80 16 16 THR HG2 H 1.290 0.030 1
81 16 16 THR C C 174.039 0.300 1
82 16 16 THR CA C 64.373 0.300 1
83 16 16 THR CB C 69.980 0.300 1
84 16 16 THR CG2 C 20.711 0.300 1
85 16 16 THR N N 121.487 0.300 1
86 17 17 TYR H H 8.706 0.030 1
87 17 17 TYR HA H 4.607 0.030 1
88 17 17 TYR HB2 H 2.670 0.030 2
89 17 17 TYR HB3 H 3.480 0.030 2
90 17 17 TYR HD1 H 6.956 0.030 1
91 17 17 TYR HD2 H 6.956 0.030 1
92 17 17 TYR HE1 H 6.815 0.030 1
93 17 17 TYR HE2 H 6.815 0.030 1
94 17 17 TYR C C 177.933 0.300 1
95 17 17 TYR CA C 58.296 0.300 1
96 17 17 TYR CB C 37.272 0.300 1
97 17 17 TYR CD1 C 132.134 0.300 1
98 17 17 TYR CD2 C 132.134 0.300 1
99 17 17 TYR CE1 C 118.280 0.300 1
100 17 17 TYR CE2 C 118.280 0.300 1
101 17 17 TYR N N 126.909 0.300 1
102 18 18 ILE H H 8.170 0.030 1
103 18 18 ILE HA H 3.635 0.030 1
104 18 18 ILE HB H 1.862 0.030 1
105 18 18 ILE HG12 H 0.918 0.030 2
106 18 18 ILE HG13 H 1.107 0.030 2
107 18 18 ILE HG2 H 0.723 0.030 1
108 18 18 ILE HD1 H 0.564 0.030 1
109 18 18 ILE C C 178.671 0.300 1
110 18 18 ILE CA C 62.813 0.300 1
111 18 18 ILE CB C 35.583 0.300 1
112 18 18 ILE CG1 C 28.132 0.300 1
113 18 18 ILE CG2 C 17.506 0.300 1
114 18 18 ILE CD1 C 12.459 0.300 1
115 18 18 ILE N N 122.778 0.300 1
116 19 19 ARG H H 8.702 0.030 1
117 19 19 ARG HA H 4.356 0.030 1
118 19 19 ARG HB2 H 1.585 0.030 2
119 19 19 ARG HB3 H 1.902 0.030 2
120 19 19 ARG HG2 H 1.314 0.030 2
121 19 19 ARG HG3 H 1.525 0.030 2
122 19 19 ARG HD2 H 3.084 0.030 2
123 19 19 ARG HD3 H 3.021 0.030 2
124 19 19 ARG C C 175.902 0.300 1
125 19 19 ARG CA C 57.321 0.300 1
126 19 19 ARG CB C 28.909 0.300 1
127 19 19 ARG CG C 25.984 0.300 1
128 19 19 ARG CD C 43.273 0.300 1
129 19 19 ARG N N 116.028 0.300 1
130 20 20 ASN H H 7.734 0.030 1
131 20 20 ASN HA H 5.062 0.030 1
132 20 20 ASN HB2 H 2.718 0.030 2
133 20 20 ASN HB3 H 3.219 0.030 2
134 20 20 ASN HD21 H 7.936 0.030 2
135 20 20 ASN HD22 H 7.098 0.030 2
136 20 20 ASN C C 175.659 0.300 1
137 20 20 ASN CA C 52.676 0.300 1
138 20 20 ASN CB C 39.373 0.300 1
139 20 20 ASN N N 117.492 0.300 1
140 20 20 ASN ND2 N 111.695 0.300 1
141 21 21 LEU H H 7.523 0.030 1
142 21 21 LEU HA H 4.245 0.030 1
143 21 21 LEU HB2 H 1.240 0.030 2
144 21 21 LEU HB3 H 1.890 0.030 2
145 21 21 LEU HG H 2.007 0.030 1
146 21 21 LEU HD1 H 0.790 0.030 1
147 21 21 LEU HD2 H 0.812 0.030 1
148 21 21 LEU C C 176.591 0.300 1
149 21 21 LEU CA C 55.468 0.300 1
150 21 21 LEU CB C 42.274 0.300 1
151 21 21 LEU CG C 26.538 0.300 1
152 21 21 LEU CD1 C 25.741 0.300 2
153 21 21 LEU CD2 C 23.616 0.300 2
154 21 21 LEU N N 121.459 0.300 1
155 22 22 ASN H H 8.377 0.030 1
156 22 22 ASN HA H 4.702 0.030 1
157 22 22 ASN HB2 H 3.161 0.030 2
158 22 22 ASN HB3 H 2.866 0.030 2
159 22 22 ASN C C 175.817 0.300 1
160 22 22 ASN CA C 52.812 0.300 1
161 22 22 ASN CB C 39.949 0.300 1
162 22 22 ASN N N 119.767 0.300 1
163 23 23 VAL H H 8.570 0.030 1
164 23 23 VAL HA H 3.854 0.030 1
165 23 23 VAL HB H 2.180 0.030 1
166 23 23 VAL HG1 H 1.044 0.030 1
167 23 23 VAL HG2 H 1.091 0.030 1
168 23 23 VAL C C 177.269 0.300 1
169 23 23 VAL CA C 65.757 0.300 1
170 23 23 VAL CB C 31.793 0.300 1
171 23 23 VAL CG1 C 20.694 0.300 2
172 23 23 VAL CG2 C 21.225 0.300 2
173 23 23 VAL N N 119.370 0.300 1
174 24 24 GLY H H 8.540 0.030 1
175 24 24 GLY HA2 H 3.850 0.030 2
176 24 24 GLY HA3 H 3.928 0.030 2
177 24 24 GLY C C 177.183 0.300 1
178 24 24 GLY CA C 47.040 0.300 1
179 24 24 GLY N N 109.448 0.300 1
180 25 25 ILE H H 7.754 0.030 1
181 25 25 ILE HA H 3.959 0.030 1
182 25 25 ILE HB H 2.049 0.030 1
183 25 25 ILE HG12 H 1.385 0.030 2
184 25 25 ILE HG13 H 1.604 0.030 2
185 25 25 ILE HG2 H 0.929 0.030 1
186 25 25 ILE HD1 H 0.913 0.030 1
187 25 25 ILE C C 177.765 0.300 1
188 25 25 ILE CA C 62.915 0.300 1
189 25 25 ILE CB C 36.983 0.300 1
190 25 25 ILE CG1 C 28.845 0.300 1
191 25 25 ILE CG2 C 18.655 0.300 1
192 25 25 ILE CD1 C 12.076 0.300 1
193 25 25 ILE N N 122.584 0.300 1
194 26 26 LEU H H 7.840 0.030 1
195 26 26 LEU HA H 3.845 0.030 1
196 26 26 LEU HB2 H 1.583 0.030 2
197 26 26 LEU HB3 H 1.895 0.030 2
198 26 26 LEU HG H 1.620 0.030 1
199 26 26 LEU HD1 H 0.861 0.030 1
200 26 26 LEU HD2 H 0.793 0.030 1
201 26 26 LEU C C 179.142 0.300 1
202 26 26 LEU CA C 58.679 0.300 1
203 26 26 LEU CB C 41.546 0.300 1
204 26 26 LEU CG C 27.271 0.300 1
205 26 26 LEU CD1 C 25.475 0.300 2
206 26 26 LEU CD2 C 23.748 0.300 2
207 26 26 LEU N N 121.364 0.300 1
208 27 27 ARG H H 8.321 0.030 1
209 27 27 ARG HA H 3.981 0.030 1
210 27 27 ARG HB2 H 1.962 0.030 2
211 27 27 ARG HB3 H 1.920 0.030 2
212 27 27 ARG HG2 H 1.719 0.030 1
213 27 27 ARG HG3 H 1.719 0.030 1
214 27 27 ARG HD2 H 3.203 0.030 1
215 27 27 ARG HD3 H 3.203 0.030 1
216 27 27 ARG C C 178.743 0.300 1
217 27 27 ARG CA C 58.890 0.300 1
218 27 27 ARG CB C 29.609 0.300 1
219 27 27 ARG CG C 27.354 0.300 1
220 27 27 ARG CD C 43.178 0.300 1
221 27 27 ARG N N 118.220 0.300 1
222 28 28 LYS H H 7.387 0.030 1
223 28 28 LYS HA H 4.051 0.030 1
224 28 28 LYS HB2 H 1.793 0.030 2
225 28 28 LYS HB3 H 1.978 0.030 2
226 28 28 LYS HG2 H 1.629 0.030 2
227 28 28 LYS HG3 H 1.511 0.030 2
228 28 28 LYS HD2 H 1.621 0.030 1
229 28 28 LYS HD3 H 1.621 0.030 1
230 28 28 LYS HE2 H 2.921 0.030 1
231 28 28 LYS HE3 H 2.921 0.030 1
232 28 28 LYS C C 179.360 0.300 1
233 28 28 LYS CA C 59.034 0.300 1
234 28 28 LYS CB C 32.493 0.300 1
235 28 28 LYS CG C 25.531 0.300 1
236 28 28 LYS CD C 29.176 0.300 1
237 28 28 LYS CE C 42.018 0.300 1
238 28 28 LYS N N 119.347 0.300 1
239 29 29 LEU H H 8.527 0.030 1
240 29 29 LEU HA H 4.092 0.030 1
241 29 29 LEU HB2 H 1.197 0.030 2
242 29 29 LEU HB3 H 2.167 0.030 2
243 29 29 LEU HG H 1.936 0.030 1
244 29 29 LEU HD1 H 0.817 0.030 1
245 29 29 LEU HD2 H 0.763 0.030 1
246 29 29 LEU C C 179.714 0.300 1
247 29 29 LEU CA C 58.547 0.300 1
248 29 29 LEU CB C 41.548 0.300 1
249 29 29 LEU CG C 26.405 0.300 1
250 29 29 LEU CD1 C 23.616 0.300 2
251 29 29 LEU CD2 C 26.272 0.300 2
252 29 29 LEU N N 117.610 0.300 1
253 30 30 SER H H 8.548 0.030 1
254 30 30 SER HA H 3.886 0.030 1
255 30 30 SER HB2 H 4.109 0.030 2
256 30 30 SER HB3 H 3.929 0.030 2
257 30 30 SER C C 175.494 0.300 1
258 30 30 SER CA C 63.147 0.300 1
259 30 30 SER CB C 62.573 0.300 1
260 30 30 SER N N 117.179 0.300 1
261 31 31 ASP H H 7.834 0.030 1
262 31 31 ASP HA H 4.400 0.030 1
263 31 31 ASP HB2 H 2.384 0.030 2
264 31 31 ASP HB3 H 2.671 0.030 2
265 31 31 ASP C C 178.320 0.300 1
266 31 31 ASP CA C 57.016 0.300 1
267 31 31 ASP CB C 39.952 0.300 1
268 31 31 ASP N N 121.170 0.300 1
269 32 32 PHE H H 7.559 0.030 1
270 32 32 PHE HA H 4.778 0.030 1
271 32 32 PHE HB2 H 3.106 0.030 1
272 32 32 PHE HB3 H 3.106 0.030 1
273 32 32 PHE HD1 H 7.303 0.030 1
274 32 32 PHE HD2 H 7.303 0.030 1
275 32 32 PHE HE1 H 7.332 0.030 1
276 32 32 PHE HE2 H 7.332 0.030 1
277 32 32 PHE C C 177.994 0.300 1
278 32 32 PHE CA C 59.337 0.300 1
279 32 32 PHE CB C 41.679 0.300 1
280 32 32 PHE CD1 C 131.176 0.300 1
281 32 32 PHE CD2 C 131.176 0.300 1
282 32 32 PHE CE1 C 130.526 0.300 1
283 32 32 PHE CE2 C 130.526 0.300 1
284 32 32 PHE N N 113.317 0.300 1
285 33 33 ILE H H 8.404 0.030 1
286 33 33 ILE HA H 3.973 0.030 1
287 33 33 ILE HB H 2.052 0.030 1
288 33 33 ILE HG12 H 1.937 0.030 2
289 33 33 ILE HG13 H 0.749 0.030 2
290 33 33 ILE HG2 H 0.722 0.030 1
291 33 33 ILE HD1 H 0.793 0.030 1
292 33 33 ILE C C 173.581 0.300 1
293 33 33 ILE CA C 64.336 0.300 1
294 33 33 ILE CB C 39.083 0.300 1
295 33 33 ILE CG1 C 29.460 0.300 1
296 33 33 ILE CG2 C 18.322 0.300 1
297 33 33 ILE CD1 C 14.264 0.300 1
298 33 33 ILE N N 121.018 0.300 1
299 34 34 ASP H H 8.826 0.030 1
300 34 34 ASP HA H 4.920 0.030 1
301 34 34 ASP HB2 H 2.587 0.030 2
302 34 34 ASP HB3 H 3.148 0.030 2
303 34 34 ASP C C 175.119 0.300 1
304 34 34 ASP CA C 59.075 0.300 1
305 34 34 ASP CB C 37.698 0.300 1
306 34 34 ASP N N 119.744 0.300 1
307 35 35 PRO HA H 4.543 0.030 1
308 35 35 PRO HB2 H 2.426 0.030 2
309 35 35 PRO HB3 H 1.761 0.030 2
310 35 35 PRO HG2 H 2.000 0.030 2
311 35 35 PRO HG3 H 2.144 0.030 2
312 35 35 PRO HD2 H 3.149 0.030 2
313 35 35 PRO HD3 H 3.791 0.030 2
314 35 35 PRO C C 177.522 0.300 1
315 35 35 PRO CA C 64.479 0.300 1
316 35 35 PRO CB C 31.587 0.300 1
317 35 35 PRO CG C 28.662 0.300 1
318 35 35 PRO CD C 51.960 0.300 1
319 36 36 GLN H H 9.270 0.030 1
320 36 36 GLN HA H 3.993 0.030 1
321 36 36 GLN HB2 H 2.089 0.030 2
322 36 36 GLN HB3 H 2.270 0.030 2
323 36 36 GLN HG2 H 2.338 0.030 1
324 36 36 GLN HG3 H 2.338 0.030 1
325 36 36 GLN HE21 H 6.839 0.030 2
326 36 36 GLN HE22 H 7.477 0.030 2
327 36 36 GLN C C 175.321 0.300 1
328 36 36 GLN CA C 56.576 0.300 1
329 36 36 GLN CB C 26.231 0.300 1
330 36 36 GLN CG C 34.683 0.300 1
331 36 36 GLN N N 117.189 0.300 1
332 36 36 GLN NE2 N 112.707 0.300 1
333 37 37 GLU H H 8.807 0.030 1
334 37 37 GLU HA H 3.437 0.030 1
335 37 37 GLU HB2 H 1.758 0.030 2
336 37 37 GLU HB3 H 2.095 0.030 2
337 37 37 GLU HG2 H 2.294 0.030 2
338 37 37 GLU HG3 H 2.085 0.030 2
339 37 37 GLU C C 177.802 0.300 1
340 37 37 GLU CA C 57.469 0.300 1
341 37 37 GLU CB C 27.508 0.300 1
342 37 37 GLU CG C 37.163 0.300 1
343 37 37 GLU N N 110.009 0.300 1
344 38 38 GLY H H 8.295 0.030 1
345 38 38 GLY HA2 H 3.605 0.030 2
346 38 38 GLY HA3 H 4.370 0.030 2
347 38 38 GLY C C 176.506 0.300 1
348 38 38 GLY CA C 48.960 0.300 1
349 38 38 GLY N N 112.377 0.300 1
350 39 39 TRP H H 7.194 0.030 1
351 39 39 TRP HA H 3.748 0.030 1
352 39 39 TRP HB2 H 2.910 0.030 2
353 39 39 TRP HB3 H 3.138 0.030 2
354 39 39 TRP HD1 H 7.971 0.030 1
355 39 39 TRP HE1 H 10.837 0.030 1
356 39 39 TRP HE3 H 6.937 0.030 1
357 39 39 TRP HZ2 H 7.509 0.030 1
358 39 39 TRP HH2 H 7.422 0.030 1
359 39 39 TRP C C 176.107 0.300 1
360 39 39 TRP CA C 57.571 0.300 1
361 39 39 TRP CB C 27.920 0.300 1
362 39 39 TRP CD1 C 127.307 0.300 1
363 39 39 TRP CE3 C 119.642 0.300 1
364 39 39 TRP CZ2 C 114.245 0.300 1
365 39 39 TRP CZ3 C 122.056 0.300 1
366 39 39 TRP CH2 C 124.853 0.300 1
367 39 39 TRP N N 117.897 0.300 1
368 39 39 TRP NE1 N 131.018 0.300 1
369 40 40 LYS H H 6.032 0.030 1
370 40 40 LYS HA H 3.181 0.030 1
371 40 40 LYS HB2 H 0.259 0.030 2
372 40 40 LYS HB3 H 1.217 0.030 2
373 40 40 LYS HG2 H 0.018 0.030 2
374 40 40 LYS HG3 H 0.425 0.030 2
375 40 40 LYS HD2 H 1.356 0.030 2
376 40 40 LYS HD3 H 1.246 0.030 2
377 40 40 LYS HE2 H 2.518 0.030 2
378 40 40 LYS HE3 H 2.498 0.030 2
379 40 40 LYS C C 177.752 0.300 1
380 40 40 LYS CA C 59.729 0.300 1
381 40 40 LYS CB C 32.040 0.300 1
382 40 40 LYS CG C 24.985 0.300 1
383 40 40 LYS CD C 29.615 0.300 1
384 40 40 LYS CE C 42.428 0.300 1
385 40 40 LYS N N 124.388 0.300 1
386 41 41 LYS H H 7.028 0.030 1
387 41 41 LYS HA H 3.813 0.030 1
388 41 41 LYS HB2 H 1.718 0.030 2
389 41 41 LYS HB3 H 1.916 0.030 2
390 41 41 LYS HG2 H 1.346 0.030 2
391 41 41 LYS HG3 H 1.519 0.030 2
392 41 41 LYS HD2 H 1.679 0.030 2
393 41 41 LYS HD3 H 1.623 0.030 2
394 41 41 LYS HE2 H 2.952 0.030 1
395 41 41 LYS HE3 H 2.952 0.030 1
396 41 41 LYS C C 178.864 0.300 1
397 41 41 LYS CA C 58.986 0.300 1
398 41 41 LYS CB C 32.781 0.300 1
399 41 41 LYS CG C 25.475 0.300 1
400 41 41 LYS CD C 29.863 0.300 1
401 41 41 LYS CE C 42.262 0.300 1
402 41 41 LYS N N 118.036 0.300 1
403 42 42 LEU H H 7.332 0.030 1
404 42 42 LEU HA H 3.873 0.030 1
405 42 42 LEU HB2 H 1.060 0.030 2
406 42 42 LEU HB3 H 1.795 0.030 2
407 42 42 LEU HG H 1.366 0.030 1
408 42 42 LEU HD1 H 0.788 0.030 1
409 42 42 LEU HD2 H 0.718 0.030 1
410 42 42 LEU C C 176.591 0.300 1
411 42 42 LEU CA C 57.428 0.300 1
412 42 42 LEU CB C 41.556 0.300 1
413 42 42 LEU CG C 27.051 0.300 1
414 42 42 LEU CD1 C 25.895 0.300 2
415 42 42 LEU CD2 C 22.951 0.300 2
416 42 42 LEU N N 118.079 0.300 1
417 43 43 ALA H H 8.305 0.030 1
418 43 43 ALA HA H 3.799 0.030 1
419 43 43 ALA HB H 1.342 0.030 1
420 43 43 ALA C C 179.892 0.300 1
421 43 43 ALA CA C 55.625 0.300 1
422 43 43 ALA CB C 18.074 0.300 1
423 43 43 ALA N N 118.119 0.300 1
424 44 44 VAL H H 7.545 0.030 1
425 44 44 VAL HA H 4.049 0.030 1
426 44 44 VAL HB H 2.132 0.030 1
427 44 44 VAL HG1 H 0.970 0.030 1
428 44 44 VAL HG2 H 0.936 0.030 1
429 44 44 VAL C C 175.611 0.300 1
430 44 44 VAL CA C 63.913 0.300 1
431 44 44 VAL CB C 31.586 0.300 1
432 44 44 VAL CG1 C 20.827 0.300 2
433 44 44 VAL CG2 C 21.100 0.300 2
434 44 44 VAL N N 110.049 0.300 1
435 45 45 ALA H H 7.282 0.030 1
436 45 45 ALA HA H 4.161 0.030 1
437 45 45 ALA HB H 1.433 0.030 1
438 45 45 ALA C C 177.317 0.300 1
439 45 45 ALA CA C 52.711 0.300 1
440 45 45 ALA CB C 19.516 0.300 1
441 45 45 ALA N N 120.928 0.300 1
442 46 46 ILE H H 6.905 0.030 1
443 46 46 ILE HA H 3.468 0.030 1
444 46 46 ILE HB H 1.454 0.030 1
445 46 46 ILE HG12 H -0.529 0.030 2
446 46 46 ILE HG13 H 1.560 0.030 2
447 46 46 ILE HG2 H 0.043 0.030 1
448 46 46 ILE HD1 H 0.035 0.030 1
449 46 46 ILE C C 174.814 0.300 1
450 46 46 ILE CA C 63.117 0.300 1
451 46 46 ILE CB C 38.222 0.300 1
452 46 46 ILE CG1 C 27.707 0.300 1
453 46 46 ILE CG2 C 18.206 0.300 1
454 46 46 ILE CD1 C 14.682 0.300 1
455 46 46 ILE N N 117.815 0.300 1
456 47 47 LYS H H 8.658 0.030 1
457 47 47 LYS HA H 4.882 0.030 1
458 47 47 LYS HB2 H 1.792 0.030 2
459 47 47 LYS HB3 H 1.737 0.030 2
460 47 47 LYS HG2 H 1.467 0.030 2
461 47 47 LYS HG3 H 1.412 0.030 2
462 47 47 LYS HD2 H 1.470 0.030 2
463 47 47 LYS HD3 H 1.405 0.030 2
464 47 47 LYS HE2 H 2.842 0.030 2
465 47 47 LYS HE3 H 2.980 0.030 2
466 47 47 LYS C C 178.501 0.300 1
467 47 47 LYS CA C 52.990 0.300 1
468 47 47 LYS CB C 33.975 0.300 1
469 47 47 LYS CG C 24.412 0.300 1
470 47 47 LYS CD C 27.866 0.300 1
471 47 47 LYS CE C 42.608 0.300 1
472 47 47 LYS N N 108.259 0.300 1
473 48 48 LYS H H 8.966 0.030 1
474 48 48 LYS HA H 4.620 0.030 1
475 48 48 LYS HB2 H 1.598 0.030 2
476 48 48 LYS HB3 H 2.096 0.030 2
477 48 48 LYS HG2 H 1.170 0.030 2
478 48 48 LYS HG3 H 1.416 0.030 2
479 48 48 LYS HD2 H 1.651 0.030 1
480 48 48 LYS HD3 H 1.651 0.030 1
481 48 48 LYS HE2 H 2.972 0.030 2
482 48 48 LYS HE3 H 2.906 0.030 2
483 48 48 LYS C C 176.989 0.300 1
484 48 48 LYS CA C 55.955 0.300 1
485 48 48 LYS CB C 31.916 0.300 1
486 48 48 LYS CG C 25.731 0.300 1
487 48 48 LYS CD C 29.856 0.300 1
488 48 48 LYS CE C 42.077 0.300 1
489 48 48 LYS N N 120.707 0.300 1
490 49 49 PRO HA H 4.371 0.030 1
491 49 49 PRO HB2 H 1.978 0.030 2
492 49 49 PRO HB3 H 2.452 0.030 2
493 49 49 PRO HG2 H 2.229 0.030 2
494 49 49 PRO HG3 H 2.153 0.030 2
495 49 49 PRO HD2 H 3.917 0.030 2
496 49 49 PRO HD3 H 3.902 0.030 2
497 49 49 PRO CA C 65.719 0.300 1
498 49 49 PRO CB C 31.452 0.300 1
499 49 49 PRO CG C 27.866 0.300 1
500 49 49 PRO CD C 50.498 0.300 1
501 50 50 SER H H 7.739 0.030 1
502 50 50 SER HA H 4.281 0.030 1
503 50 50 SER HB2 H 4.096 0.030 2
504 50 50 SER HB3 H 3.897 0.030 2
505 50 50 SER C C 175.594 0.300 1
506 50 50 SER CA C 58.679 0.300 1
507 50 50 SER CB C 63.726 0.300 1
508 51 51 GLY H H 8.410 0.030 1
509 51 51 GLY HA2 H 3.563 0.030 2
510 51 51 GLY HA3 H 4.535 0.030 2
511 51 51 GLY C C 173.689 0.300 1
512 51 51 GLY CA C 44.898 0.300 1
513 51 51 GLY N N 110.980 0.300 1
514 52 52 ASP H H 7.701 0.030 1
515 52 52 ASP HA H 4.604 0.030 1
516 52 52 ASP HB2 H 2.251 0.030 2
517 52 52 ASP HB3 H 2.730 0.030 2
518 52 52 ASP C C 174.753 0.300 1
519 52 52 ASP CA C 53.443 0.300 1
520 52 52 ASP CB C 41.721 0.300 1
521 52 52 ASP N N 119.100 0.300 1
522 53 53 ASP H H 8.678 0.030 1
523 53 53 ASP HA H 4.327 0.030 1
524 53 53 ASP HB2 H 2.369 0.030 2
525 53 53 ASP HB3 H 3.106 0.030 2
526 53 53 ASP C C 176.409 0.300 1
527 53 53 ASP CA C 55.979 0.300 1
528 53 53 ASP CB C 39.565 0.300 1
529 53 53 ASP N N 122.576 0.300 1
530 54 54 ARG H H 8.084 0.030 1
531 54 54 ARG HA H 3.632 0.030 1
532 54 54 ARG HB2 H 0.942 0.030 2
533 54 54 ARG HB3 H 0.997 0.030 2
534 54 54 ARG HG2 H -0.198 0.030 2
535 54 54 ARG HG3 H 1.155 0.030 2
536 54 54 ARG HD2 H 2.683 0.030 2
537 54 54 ARG HD3 H 3.096 0.030 2
538 54 54 ARG C C 175.322 0.300 1
539 54 54 ARG CA C 59.282 0.300 1
540 54 54 ARG CB C 30.655 0.300 1
541 54 54 ARG CG C 27.796 0.300 1
542 54 54 ARG CD C 43.804 0.300 1
543 54 54 ARG N N 123.030 0.300 1
544 55 55 TYR H H 9.470 0.030 1
545 55 55 TYR HA H 4.985 0.030 1
546 55 55 TYR HB2 H 2.770 0.030 2
547 55 55 TYR HB3 H 2.932 0.030 2
548 55 55 TYR HD1 H 7.028 0.030 1
549 55 55 TYR HD2 H 7.028 0.030 1
550 55 55 TYR HE1 H 6.625 0.030 1
551 55 55 TYR HE2 H 6.625 0.030 1
552 55 55 TYR C C 174.592 0.300 1
553 55 55 TYR CA C 56.519 0.300 1
554 55 55 TYR CB C 39.158 0.300 1
555 55 55 TYR CD1 C 133.244 0.300 1
556 55 55 TYR CD2 C 133.244 0.300 1
557 55 55 TYR CE1 C 117.729 0.300 1
558 55 55 TYR CE2 C 117.729 0.300 1
559 55 55 TYR N N 119.026 0.300 1
560 56 56 ASN H H 10.423 0.030 1
561 56 56 ASN HA H 4.993 0.030 1
562 56 56 ASN HB2 H 2.988 0.030 2
563 56 56 ASN HB3 H 3.405 0.030 2
564 56 56 ASN HD21 H 7.718 0.030 2
565 56 56 ASN HD22 H 6.948 0.030 2
566 56 56 ASN C C 176.143 0.300 1
567 56 56 ASN CA C 51.050 0.300 1
568 56 56 ASN CB C 40.001 0.300 1
569 56 56 ASN N N 123.446 0.300 1
570 56 56 ASN ND2 N 112.585 0.300 1
571 57 57 GLN H H 8.644 0.030 1
572 57 57 GLN HA H 4.021 0.030 1
573 57 57 GLN HB2 H 2.026 0.030 2
574 57 57 GLN HB3 H 2.179 0.030 2
575 57 57 GLN HG2 H 2.270 0.030 2
576 57 57 GLN HG3 H 2.168 0.030 2
577 57 57 GLN HE21 H 7.622 0.030 2
578 57 57 GLN HE22 H 6.946 0.030 2
579 57 57 GLN C C 177.837 0.300 1
580 57 57 GLN CA C 59.386 0.300 1
581 57 57 GLN CB C 28.128 0.300 1
582 57 57 GLN CG C 33.444 0.300 1
583 57 57 GLN N N 116.209 0.300 1
584 57 57 GLN NE2 N 113.329 0.300 1
585 58 58 PHE H H 8.205 0.030 1
586 58 58 PHE HA H 4.146 0.030 1
587 58 58 PHE HB2 H 3.012 0.030 2
588 58 58 PHE HB3 H 3.106 0.030 2
589 58 58 PHE HD1 H 6.959 0.030 1
590 58 58 PHE HD2 H 6.959 0.030 1
591 58 58 PHE HE1 H 7.273 0.030 1
592 58 58 PHE HE2 H 7.273 0.030 1
593 58 58 PHE C C 178.519 0.300 1
594 58 58 PHE CA C 61.113 0.300 1
595 58 58 PHE CB C 37.971 0.300 1
596 58 58 PHE CD1 C 131.734 0.300 1
597 58 58 PHE CD2 C 131.734 0.300 1
598 58 58 PHE CE1 C 131.363 0.300 1
599 58 58 PHE CE2 C 131.363 0.300 1
600 58 58 PHE N N 119.846 0.300 1
601 59 59 HIS H H 7.795 0.030 1
602 59 59 HIS HA H 4.007 0.030 1
603 59 59 HIS HB2 H 3.510 0.030 2
604 59 59 HIS HB3 H 3.082 0.030 2
605 59 59 HIS HD2 H 7.197 0.030 1
606 59 59 HIS HE1 H 7.838 0.030 1
607 59 59 HIS C C 178.042 0.300 1
608 59 59 HIS CA C 60.456 0.300 1
609 59 59 HIS CB C 31.916 0.300 1
610 59 59 HIS CD2 C 117.122 0.300 1
611 59 59 HIS CE1 C 104.667 0.300 1
612 59 59 HIS N N 120.262 0.300 1
613 60 60 ILE H H 8.370 0.030 1
614 60 60 ILE HA H 3.961 0.030 1
615 60 60 ILE HB H 2.107 0.030 1
616 60 60 ILE HG12 H 1.671 0.030 2
617 60 60 ILE HG13 H 1.403 0.030 2
618 60 60 ILE HG2 H 1.085 0.030 1
619 60 60 ILE HD1 H 0.790 0.030 1
620 60 60 ILE C C 177.979 0.300 1
621 60 60 ILE CA C 65.208 0.300 1
622 60 60 ILE CB C 36.765 0.300 1
623 60 60 ILE CG1 C 29.140 0.300 1
624 60 60 ILE CG2 C 17.744 0.300 1
625 60 60 ILE CD1 C 11.547 0.300 1
626 60 60 ILE N N 118.693 0.300 1
627 61 61 ARG H H 8.140 0.030 1
628 61 61 ARG HA H 4.262 0.030 1
629 61 61 ARG HB2 H 1.871 0.030 2
630 61 61 ARG HB3 H 1.942 0.030 2
631 61 61 ARG HG2 H 1.858 0.030 2
632 61 61 ARG HG3 H 1.741 0.030 2
633 61 61 ARG HD2 H 3.227 0.030 2
634 61 61 ARG HD3 H 3.188 0.030 2
635 61 61 ARG C C 179.397 0.300 1
636 61 61 ARG CA C 59.309 0.300 1
637 61 61 ARG CB C 30.022 0.300 1
638 61 61 ARG CG C 27.734 0.300 1
639 61 61 ARG CD C 43.671 0.300 1
640 61 61 ARG N N 118.807 0.300 1
641 62 62 ARG H H 7.496 0.030 1
642 62 62 ARG HA H 4.007 0.030 1
643 62 62 ARG HB2 H 1.601 0.030 2
644 62 62 ARG HB3 H 1.720 0.030 2
645 62 62 ARG HG2 H 1.280 0.030 2
646 62 62 ARG HG3 H 1.511 0.030 2
647 62 62 ARG HD2 H 2.943 0.030 2
648 62 62 ARG HD3 H 3.044 0.030 2
649 62 62 ARG HE H 7.239 0.030 1
650 62 62 ARG C C 179.271 0.300 1
651 62 62 ARG CA C 59.396 0.300 1
652 62 62 ARG CB C 29.194 0.300 1
653 62 62 ARG CG C 27.468 0.300 1
654 62 62 ARG CD C 43.405 0.300 1
655 62 62 ARG N N 121.164 0.300 1
656 63 63 PHE H H 8.188 0.030 1
657 63 63 PHE HA H 4.271 0.030 1
658 63 63 PHE HB2 H 2.320 0.030 2
659 63 63 PHE HB3 H 3.198 0.030 2
660 63 63 PHE HD1 H 6.967 0.030 1
661 63 63 PHE HD2 H 6.967 0.030 1
662 63 63 PHE HE1 H 6.752 0.030 1
663 63 63 PHE HE2 H 6.752 0.030 1
664 63 63 PHE HZ H 6.835 0.030 1
665 63 63 PHE C C 177.897 0.300 1
666 63 63 PHE CA C 59.531 0.300 1
667 63 63 PHE CB C 39.001 0.300 1
668 63 63 PHE CD1 C 130.395 0.300 1
669 63 63 PHE CD2 C 130.395 0.300 1
670 63 63 PHE CE1 C 130.579 0.300 1
671 63 63 PHE CE2 C 130.579 0.300 1
672 63 63 PHE CZ C 129.181 0.300 1
673 63 63 PHE N N 119.176 0.300 1
674 64 64 GLU H H 8.557 0.030 1
675 64 64 GLU HA H 3.827 0.030 1
676 64 64 GLU HB2 H 2.547 0.030 2
677 64 64 GLU HB3 H 2.275 0.030 2
678 64 64 GLU HG2 H 2.737 0.030 2
679 64 64 GLU HG3 H 2.499 0.030 2
680 64 64 GLU C C 179.094 0.300 1
681 64 64 GLU CA C 59.780 0.300 1
682 64 64 GLU CB C 30.227 0.300 1
683 64 64 GLU CG C 37.385 0.300 1
684 64 64 GLU N N 119.593 0.300 1
685 65 65 ALA H H 7.834 0.030 1
686 65 65 ALA HA H 4.216 0.030 1
687 65 65 ALA HB H 1.508 0.030 1
688 65 65 ALA C C 180.485 0.300 1
689 65 65 ALA CA C 54.461 0.300 1
690 65 65 ALA CB C 17.786 0.300 1
691 65 65 ALA N N 121.564 0.300 1
692 66 66 LEU H H 7.735 0.030 1
693 66 66 LEU HA H 4.010 0.030 1
694 66 66 LEU HB2 H 1.814 0.030 2
695 66 66 LEU HB3 H 1.147 0.030 2
696 66 66 LEU HG H 1.875 0.030 1
697 66 66 LEU HD1 H 0.828 0.030 1
698 66 66 LEU HD2 H 0.753 0.030 1
699 66 66 LEU C C 179.808 0.300 1
700 66 66 LEU CA C 57.381 0.300 1
701 66 66 LEU CB C 41.062 0.300 1
702 66 66 LEU CG C 26.473 0.300 1
703 66 66 LEU CD1 C 26.404 0.300 2
704 66 66 LEU CD2 C 22.818 0.300 2
705 66 66 LEU N N 118.822 0.300 1
706 67 67 LEU H H 7.720 0.030 1
707 67 67 LEU HA H 4.424 0.030 1
708 67 67 LEU HB2 H 1.540 0.030 2
709 67 67 LEU HB3 H 1.924 0.030 2
710 67 67 LEU HG H 1.639 0.030 1
711 67 67 LEU HD1 H 1.036 0.030 1
712 67 67 LEU HD2 H 1.036 0.030 1
713 67 67 LEU C C 180.618 0.300 1
714 67 67 LEU CA C 57.786 0.300 1
715 67 67 LEU CB C 41.762 0.300 1
716 67 67 LEU CG C 27.202 0.300 1
717 67 67 LEU CD1 C 24.545 0.300 2
718 67 67 LEU CD2 C 25.210 0.300 2
719 67 67 LEU N N 121.417 0.300 1
720 68 68 GLN H H 7.836 0.030 1
721 68 68 GLN HA H 4.188 0.030 1
722 68 68 GLN HB2 H 2.227 0.030 2
723 68 68 GLN HB3 H 2.302 0.030 2
724 68 68 GLN HG2 H 2.310 0.030 2
725 68 68 GLN HG3 H 2.553 0.030 2
726 68 68 GLN HE21 H 7.584 0.030 2
727 68 68 GLN HE22 H 6.892 0.030 2
728 68 68 GLN C C 177.208 0.300 1
729 68 68 GLN CA C 57.867 0.300 1
730 68 68 GLN CB C 28.415 0.300 1
731 68 68 GLN CG C 34.056 0.300 1
732 68 68 GLN N N 117.264 0.300 1
733 68 68 GLN NE2 N 112.042 0.300 1
734 69 69 THR H H 7.568 0.030 1
735 69 69 THR HA H 4.604 0.030 1
736 69 69 THR HB H 4.499 0.030 1
737 69 69 THR HG2 H 1.260 0.030 1
738 69 69 THR C C 174.946 0.300 1
739 69 69 THR CA C 61.130 0.300 1
740 69 69 THR CB C 69.651 0.300 1
741 69 69 THR CG2 C 21.679 0.300 1
742 69 69 THR N N 107.689 0.300 1
743 70 70 GLY H H 7.818 0.030 1
744 70 70 GLY HA2 H 3.799 0.030 2
745 70 70 GLY HA3 H 4.237 0.030 2
746 70 70 GLY C C 174.439 0.300 1
747 70 70 GLY CA C 45.693 0.300 1
748 70 70 GLY N N 108.791 0.300 1
749 71 71 LYS H H 7.511 0.030 1
750 71 71 LYS HA H 4.447 0.030 1
751 71 71 LYS HB2 H 1.735 0.030 2
752 71 71 LYS HB3 H 1.405 0.030 2
753 71 71 LYS HG2 H 1.326 0.030 1
754 71 71 LYS HG3 H 1.326 0.030 1
755 71 71 LYS HD2 H 1.574 0.030 1
756 71 71 LYS HD3 H 1.574 0.030 1
757 71 71 LYS HE2 H 2.917 0.030 1
758 71 71 LYS HE3 H 2.917 0.030 1
759 71 71 LYS C C 174.970 0.300 1
760 71 71 LYS CA C 54.584 0.300 1
761 71 71 LYS CB C 34.100 0.300 1
762 71 71 LYS CG C 25.316 0.300 1
763 71 71 LYS CD C 28.796 0.300 1
764 71 71 LYS CE C 42.428 0.300 1
765 71 71 LYS N N 119.890 0.300 1
766 72 72 SER H H 8.404 0.030 1
767 72 72 SER HA H 4.872 0.030 1
768 72 72 SER HB2 H 3.631 0.030 2
769 72 72 SER HB3 H 3.948 0.030 2
770 72 72 SER C C 174.925 0.300 1
771 72 72 SER CA C 53.893 0.300 1
772 72 72 SER CB C 63.457 0.300 1
773 72 72 SER N N 114.367 0.300 1
774 73 73 PRO HA H 3.650 0.030 1
775 73 73 PRO HB2 H 0.438 0.030 2
776 73 73 PRO HB3 H 0.778 0.030 2
777 73 73 PRO HG2 H 1.109 0.030 2
778 73 73 PRO HG3 H 1.150 0.030 2
779 73 73 PRO HD2 H 3.713 0.030 2
780 73 73 PRO HD3 H 3.639 0.030 2
781 73 73 PRO C C 177.305 0.300 1
782 73 73 PRO CA C 64.799 0.300 1
783 73 73 PRO CB C 30.921 0.300 1
784 73 73 PRO CG C 27.052 0.300 1
785 73 73 PRO CD C 51.051 0.300 1
786 74 74 THR H H 8.795 0.030 1
787 74 74 THR HA H 3.362 0.030 1
788 74 74 THR HB H 3.711 0.030 1
789 74 74 THR HG2 H 0.843 0.030 1
790 74 74 THR C C 175.986 0.300 1
791 74 74 THR CA C 69.361 0.300 1
792 74 74 THR CB C 67.886 0.300 1
793 74 74 THR CG2 C 21.018 0.300 1
794 74 74 THR N N 115.369 0.300 1
795 75 75 CYS H H 7.476 0.030 1
796 75 75 CYS HA H 3.679 0.030 1
797 75 75 CYS HB2 H 2.770 0.030 2
798 75 75 CYS HB3 H 2.818 0.030 2
799 75 75 CYS C C 176.168 0.300 1
800 75 75 CYS CA C 63.992 0.300 1
801 75 75 CYS CB C 26.560 0.300 1
802 75 75 CYS N N 118.590 0.300 1
803 76 76 GLU H H 7.607 0.030 1
804 76 76 GLU HA H 4.029 0.030 1
805 76 76 GLU HB2 H 1.748 0.030 2
806 76 76 GLU HB3 H 2.053 0.030 2
807 76 76 GLU HG2 H 2.353 0.030 2
808 76 76 GLU HG3 H 2.244 0.030 2
809 76 76 GLU C C 179.010 0.300 1
810 76 76 GLU CA C 58.945 0.300 1
811 76 76 GLU CB C 28.902 0.300 1
812 76 76 GLU CG C 35.968 0.300 1
813 76 76 GLU N N 117.965 0.300 1
814 77 77 LEU H H 8.528 0.030 1
815 77 77 LEU HA H 3.674 0.030 1
816 77 77 LEU HB2 H 0.802 0.030 2
817 77 77 LEU HB3 H 1.521 0.030 2
818 77 77 LEU HG H 1.182 0.030 1
819 77 77 LEU HD1 H 0.348 0.030 1
820 77 77 LEU HD2 H 0.579 0.030 1
821 77 77 LEU C C 178.199 0.300 1
822 77 77 LEU CA C 58.560 0.300 1
823 77 77 LEU CB C 41.984 0.300 1
824 77 77 LEU CG C 26.804 0.300 1
825 77 77 LEU CD1 C 24.943 0.300 2
826 77 77 LEU CD2 C 26.006 0.300 2
827 77 77 LEU N N 122.864 0.300 1
828 78 78 LEU H H 8.433 0.030 1
829 78 78 LEU HA H 4.188 0.030 1
830 78 78 LEU HB2 H 1.189 0.030 2
831 78 78 LEU HB3 H 1.828 0.030 2
832 78 78 LEU HG H 2.063 0.030 1
833 78 78 LEU HD1 H 0.712 0.030 1
834 78 78 LEU HD2 H 0.978 0.030 1
835 78 78 LEU C C 180.640 0.300 1
836 78 78 LEU CA C 58.405 0.300 1
837 78 78 LEU CB C 40.361 0.300 1
838 78 78 LEU CG C 26.936 0.300 1
839 78 78 LEU CD1 C 26.670 0.300 2
840 78 78 LEU CD2 C 22.951 0.300 2
841 78 78 LEU N N 117.720 0.300 1
842 79 79 PHE H H 8.502 0.030 1
843 79 79 PHE HA H 4.452 0.030 1
844 79 79 PHE HB2 H 3.229 0.030 2
845 79 79 PHE HB3 H 3.310 0.030 2
846 79 79 PHE HD1 H 7.259 0.030 1
847 79 79 PHE HD2 H 7.259 0.030 1
848 79 79 PHE HE1 H 7.312 0.030 1
849 79 79 PHE HE2 H 7.312 0.030 1
850 79 79 PHE C C 178.312 0.300 1
851 79 79 PHE CA C 59.917 0.300 1
852 79 79 PHE CB C 38.242 0.300 1
853 79 79 PHE CD1 C 131.331 0.300 1
854 79 79 PHE CD2 C 131.331 0.300 1
855 79 79 PHE CE1 C 131.317 0.300 1
856 79 79 PHE CE2 C 131.317 0.300 1
857 79 79 PHE N N 120.836 0.300 1
858 80 80 ASP H H 8.070 0.030 1
859 80 80 ASP HA H 4.452 0.030 1
860 80 80 ASP HB2 H 3.129 0.030 2
861 80 80 ASP HB3 H 3.049 0.030 2
862 80 80 ASP C C 178.393 0.300 1
863 80 80 ASP CA C 58.166 0.300 1
864 80 80 ASP CB C 43.417 0.300 1
865 80 80 ASP N N 119.154 0.300 1
866 81 81 TRP H H 9.775 0.030 1
867 81 81 TRP HA H 4.573 0.030 1
868 81 81 TRP HB2 H 3.274 0.030 2
869 81 81 TRP HB3 H 3.762 0.030 2
870 81 81 TRP HD1 H 7.047 0.030 1
871 81 81 TRP HE1 H 10.249 0.030 1
872 81 81 TRP HE3 H 7.223 0.030 1
873 81 81 TRP HZ2 H 7.543 0.030 1
874 81 81 TRP HH2 H 6.793 0.030 1
875 81 81 TRP C C 179.094 0.300 1
876 81 81 TRP CA C 58.542 0.300 1
877 81 81 TRP CB C 28.744 0.300 1
878 81 81 TRP CD1 C 124.484 0.300 1
879 81 81 TRP CE3 C 119.760 0.300 1
880 81 81 TRP CZ2 C 114.747 0.300 1
881 81 81 TRP CZ3 C 120.684 0.300 1
882 81 81 TRP CH2 C 123.851 0.300 1
883 81 81 TRP N N 122.380 0.300 1
884 81 81 TRP NE1 N 130.311 0.300 1
885 82 82 GLY H H 8.680 0.030 1
886 82 82 GLY HA2 H 3.887 0.030 1
887 82 82 GLY HA3 H 3.887 0.030 1
888 82 82 GLY C C 175.665 0.300 1
889 82 82 GLY CA C 46.598 0.300 1
890 82 82 GLY N N 106.085 0.300 1
891 83 83 THR H H 7.434 0.030 1
892 83 83 THR HA H 4.172 0.030 1
893 83 83 THR HB H 4.359 0.030 1
894 83 83 THR HG2 H 1.408 0.030 1
895 83 83 THR C C 176.018 0.300 1
896 83 83 THR CA C 64.672 0.300 1
897 83 83 THR CB C 69.610 0.300 1
898 83 83 THR CG2 C 21.221 0.300 1
899 83 83 THR N N 112.322 0.300 1
900 84 84 THR H H 8.113 0.030 1
901 84 84 THR HA H 4.443 0.030 1
902 84 84 THR HB H 4.532 0.030 1
903 84 84 THR HG2 H 1.438 0.030 1
904 84 84 THR C C 174.656 0.300 1
905 84 84 THR CA C 61.869 0.300 1
906 84 84 THR CB C 70.970 0.300 1
907 84 84 THR CG2 C 21.054 0.300 1
908 84 84 THR N N 112.204 0.300 1
909 85 85 ASN H H 7.986 0.030 1
910 85 85 ASN HA H 4.306 0.030 1
911 85 85 ASN HB2 H 2.884 0.030 2
912 85 85 ASN HB3 H 3.019 0.030 2
913 85 85 ASN HD21 H 7.488 0.030 2
914 85 85 ASN HD22 H 6.766 0.030 2
915 85 85 ASN C C 173.556 0.300 1
916 85 85 ASN CA C 54.101 0.300 1
917 85 85 ASN CB C 35.830 0.300 1
918 85 85 ASN N N 114.848 0.300 1
919 85 85 ASN ND2 N 112.735 0.300 1
920 86 86 CYS H H 7.031 0.030 1
921 86 86 CYS HA H 4.563 0.030 1
922 86 86 CYS HB2 H 2.301 0.030 1
923 86 86 CYS HB3 H 2.301 0.030 1
924 86 86 CYS C C 175.733 0.300 1
925 86 86 CYS CA C 55.194 0.300 1
926 86 86 CYS CB C 28.497 0.300 1
927 86 86 CYS N N 113.812 0.300 1
928 87 87 THR H H 9.140 0.030 1
929 87 87 THR HA H 5.083 0.030 1
930 87 87 THR HB H 4.757 0.030 1
931 87 87 THR HG2 H 1.040 0.030 1
932 87 87 THR C C 175.685 0.300 1
933 87 87 THR CA C 60.287 0.300 1
934 87 87 THR CB C 73.261 0.300 1
935 87 87 THR CG2 C 22.053 0.300 1
936 87 87 THR N N 113.319 0.300 1
937 88 88 VAL H H 9.160 0.030 1
938 88 88 VAL HA H 3.444 0.030 1
939 88 88 VAL HB H 2.291 0.030 1
940 88 88 VAL HG1 H 0.836 0.030 1
941 88 88 VAL HG2 H 0.979 0.030 1
942 88 88 VAL C C 177.438 0.300 1
943 88 88 VAL CA C 67.159 0.300 1
944 88 88 VAL CB C 31.999 0.300 1
945 88 88 VAL CG1 C 22.719 0.300 2
946 88 88 VAL CG2 C 25.798 0.300 2
947 88 88 VAL N N 120.575 0.300 1
948 89 89 GLY H H 9.187 0.030 1
949 89 89 GLY HA2 H 3.637 0.030 2
950 89 89 GLY HA3 H 3.929 0.030 2
951 89 89 GLY C C 175.491 0.300 1
952 89 89 GLY CA C 47.223 0.300 1
953 89 89 GLY N N 107.895 0.300 1
954 90 90 ASP H H 7.709 0.030 1
955 90 90 ASP HA H 4.469 0.030 1
956 90 90 ASP HB2 H 3.189 0.030 2
957 90 90 ASP HB3 H 2.872 0.030 2
958 90 90 ASP C C 179.058 0.300 1
959 90 90 ASP CA C 57.601 0.300 1
960 90 90 ASP CB C 41.006 0.300 1
961 90 90 ASP N N 121.841 0.300 1
962 91 91 LEU H H 8.073 0.030 1
963 91 91 LEU HA H 4.428 0.030 1
964 91 91 LEU HB2 H 1.665 0.030 2
965 91 91 LEU HB3 H 2.202 0.030 2
966 91 91 LEU HG H 1.570 0.030 1
967 91 91 LEU HD1 H 1.162 0.030 1
968 91 91 LEU HD2 H 0.891 0.030 1
969 91 91 LEU C C 177.596 0.300 1
970 91 91 LEU CA C 58.151 0.300 1
971 91 91 LEU CB C 41.597 0.300 1
972 91 91 LEU CG C 27.734 0.300 1
973 91 91 LEU CD1 C 23.482 0.300 2
974 91 91 LEU CD2 C 27.466 0.300 2
975 91 91 LEU N N 120.508 0.300 1
976 92 92 VAL H H 9.156 0.030 1
977 92 92 VAL HA H 3.429 0.030 1
978 92 92 VAL HB H 2.230 0.030 1
979 92 92 VAL HG1 H 0.968 0.030 1
980 92 92 VAL HG2 H 1.118 0.030 1
981 92 92 VAL C C 176.688 0.300 1
982 92 92 VAL CA C 68.479 0.300 1
983 92 92 VAL CB C 31.133 0.300 1
984 92 92 VAL CG1 C 21.803 0.300 2
985 92 92 VAL CG2 C 26.538 0.300 2
986 92 92 VAL N N 120.304 0.300 1
987 93 93 ASP H H 8.083 0.030 1
988 93 93 ASP HA H 4.403 0.030 1
989 93 93 ASP HB2 H 2.694 0.030 2
990 93 93 ASP HB3 H 2.883 0.030 2
991 93 93 ASP C C 179.602 0.300 1
992 93 93 ASP CA C 57.806 0.300 1
993 93 93 ASP CB C 40.456 0.300 1
994 93 93 ASP N N 118.196 0.300 1
995 94 94 LEU H H 7.465 0.030 1
996 94 94 LEU HA H 4.062 0.030 1
997 94 94 LEU HB2 H 1.217 0.030 2
998 94 94 LEU HB3 H 1.969 0.030 2
999 94 94 LEU HG H 1.914 0.030 1
1000 94 94 LEU HD1 H 0.727 0.030 1
1001 94 94 LEU HD2 H 0.763 0.030 1
1002 94 94 LEU C C 178.611 0.300 1
1003 94 94 LEU CA C 57.920 0.300 1
1004 94 94 LEU CB C 42.504 0.300 1
1005 94 94 LEU CG C 26.670 0.300 1
1006 94 94 LEU CD1 C 27.467 0.300 2
1007 94 94 LEU CD2 C 23.301 0.300 2
1008 94 94 LEU N N 118.939 0.300 1
1009 95 95 LEU H H 8.654 0.030 1
1010 95 95 LEU HA H 3.851 0.030 1
1011 95 95 LEU HB2 H 1.924 0.030 2
1012 95 95 LEU HB3 H 1.766 0.030 2
1013 95 95 LEU HG H 2.006 0.030 1
1014 95 95 LEU HD1 H 0.649 0.030 1
1015 95 95 LEU HD2 H 0.844 0.030 1
1016 95 95 LEU C C 178.852 0.300 1
1017 95 95 LEU CA C 57.851 0.300 1
1018 95 95 LEU CB C 40.896 0.300 1
1019 95 95 LEU CG C 26.009 0.300 1
1020 95 95 LEU CD1 C 25.741 0.300 2
1021 95 95 LEU CD2 C 22.951 0.300 2
1022 95 95 LEU N N 118.370 0.300 1
1023 96 96 VAL H H 8.540 0.030 1
1024 96 96 VAL HA H 3.332 0.030 1
1025 96 96 VAL HB H 2.249 0.030 1
1026 96 96 VAL HG1 H 1.025 0.030 1
1027 96 96 VAL HG2 H 1.055 0.030 1
1028 96 96 VAL C C 179.720 0.300 1
1029 96 96 VAL CA C 66.822 0.300 1
1030 96 96 VAL CB C 31.546 0.300 1
1031 96 96 VAL CG1 C 21.622 0.300 2
1032 96 96 VAL CG2 C 23.748 0.300 2
1033 96 96 VAL N N 117.773 0.300 1
1034 97 97 GLN H H 7.815 0.030 1
1035 97 97 GLN HA H 4.043 0.030 1
1036 97 97 GLN HB2 H 2.329 0.030 1
1037 97 97 GLN HB3 H 2.329 0.030 1
1038 97 97 GLN HG2 H 2.545 0.030 2
1039 97 97 GLN HG3 H 2.313 0.030 2
1040 97 97 GLN HE21 H 7.410 0.030 2
1041 97 97 GLN HE22 H 6.913 0.030 2
1042 97 97 GLN C C 178.260 0.300 1
1043 97 97 GLN CA C 59.493 0.300 1
1044 97 97 GLN CB C 28.991 0.300 1
1045 97 97 GLN CG C 34.286 0.300 1
1046 97 97 GLN N N 122.111 0.300 1
1047 97 97 GLN NE2 N 111.417 0.300 1
1048 98 98 ILE H H 7.721 0.030 1
1049 98 98 ILE HA H 4.438 0.030 1
1050 98 98 ILE HB H 2.081 0.030 1
1051 98 98 ILE HG12 H 1.732 0.030 2
1052 98 98 ILE HG13 H 1.215 0.030 2
1053 98 98 ILE HG2 H 0.788 0.030 1
1054 98 98 ILE HD1 H 0.609 0.030 1
1055 98 98 ILE C C 173.786 0.300 1
1056 98 98 ILE CA C 61.066 0.300 1
1057 98 98 ILE CB C 36.736 0.300 1
1058 98 98 ILE CG1 C 25.077 0.300 1
1059 98 98 ILE CG2 C 16.726 0.300 1
1060 98 98 ILE CD1 C 14.671 0.300 1
1061 98 98 ILE N N 109.673 0.300 1
1062 99 99 GLU H H 7.486 0.030 1
1063 99 99 GLU HA H 2.708 0.030 1
1064 99 99 GLU HB2 H 2.190 0.030 2
1065 99 99 GLU HB3 H 1.999 0.030 2
1066 99 99 GLU HG2 H 2.066 0.030 2
1067 99 99 GLU HG3 H 2.023 0.030 2
1068 99 99 GLU C C 175.177 0.300 1
1069 99 99 GLU CA C 57.084 0.300 1
1070 99 99 GLU CB C 25.819 0.300 1
1071 99 99 GLU CG C 36.897 0.300 1
1072 99 99 GLU N N 114.714 0.300 1
1073 100 100 LEU H H 8.302 0.030 1
1074 100 100 LEU HA H 4.692 0.030 1
1075 100 100 LEU HB2 H 1.223 0.030 2
1076 100 100 LEU HB3 H 1.498 0.030 2
1077 100 100 LEU HG H 1.510 0.030 1
1078 100 100 LEU HD1 H 0.853 0.030 1
1079 100 100 LEU HD2 H 0.820 0.030 1
1080 100 100 LEU C C 175.818 0.300 1
1081 100 100 LEU CA C 52.275 0.300 1
1082 100 100 LEU CB C 40.749 0.300 1
1083 100 100 LEU CG C 26.936 0.300 1
1084 100 100 LEU CD1 C 23.876 0.300 2
1085 100 100 LEU CD2 C 26.139 0.300 2
1086 100 100 LEU N N 123.154 0.300 1
1087 101 101 PHE H H 6.841 0.030 1
1088 101 101 PHE HA H 4.004 0.030 1
1089 101 101 PHE HB2 H 2.847 0.030 2
1090 101 101 PHE HB3 H 3.163 0.030 2
1091 101 101 PHE HD1 H 7.141 0.030 1
1092 101 101 PHE HD2 H 7.141 0.030 1
1093 101 101 PHE HE1 H 7.491 0.030 1
1094 101 101 PHE HE2 H 7.491 0.030 1
1095 101 101 PHE HZ H 7.415 0.030 1
1096 101 101 PHE C C 178.042 0.300 1
1097 101 101 PHE CA C 60.405 0.300 1
1098 101 101 PHE CB C 38.796 0.300 1
1099 101 101 PHE CD1 C 130.738 0.300 1
1100 101 101 PHE CD2 C 130.738 0.300 1
1101 101 101 PHE CE1 C 132.110 0.300 1
1102 101 101 PHE CE2 C 132.110 0.300 1
1103 101 101 PHE CZ C 130.134 0.300 1
1104 101 101 PHE N N 117.353 0.300 1
1105 102 102 ALA H H 9.055 0.030 1
1106 102 102 ALA HA H 4.161 0.030 1
1107 102 102 ALA HB H 1.030 0.030 1
1108 102 102 ALA C C 177.620 0.300 1
1109 102 102 ALA CA C 56.713 0.300 1
1110 102 102 ALA CB C 15.070 0.300 1
1111 102 102 ALA N N 122.234 0.300 1
1112 103 103 PRO HA H 3.975 0.030 1
1113 103 103 PRO HB2 H 1.790 0.030 2
1114 103 103 PRO HB3 H 1.786 0.030 2
1115 103 103 PRO HG2 H 1.712 0.030 2
1116 103 103 PRO HG3 H 2.231 0.030 2
1117 103 103 PRO HD2 H 3.748 0.030 2
1118 103 103 PRO HD3 H 2.745 0.030 2
1119 103 103 PRO C C 176.148 0.300 1
1120 103 103 PRO CA C 64.416 0.300 1
1121 103 103 PRO CB C 30.186 0.300 1
1122 103 103 PRO CG C 28.377 0.300 1
1123 103 103 PRO CD C 48.433 0.300 1
1124 104 104 ALA H H 6.611 0.030 1
1125 104 104 ALA HA H 3.916 0.030 1
1126 104 104 ALA HB H 1.502 0.030 1
1127 104 104 ALA C C 177.873 0.300 1
1128 104 104 ALA CA C 55.607 0.300 1
1129 104 104 ALA CB C 18.569 0.300 1
1130 104 104 ALA N N 119.635 0.300 1
1131 105 105 THR H H 8.060 0.030 1
1132 105 105 THR HA H 3.760 0.030 1
1133 105 105 THR HB H 4.180 0.030 1
1134 105 105 THR HG2 H 1.232 0.030 1
1135 105 105 THR C C 175.309 0.300 1
1136 105 105 THR CA C 65.367 0.300 1
1137 105 105 THR CB C 69.198 0.300 1
1138 105 105 THR CG2 C 22.053 0.300 1
1139 105 105 THR N N 112.426 0.300 1
1140 106 106 LEU H H 7.087 0.030 1
1141 106 106 LEU HA H 4.004 0.030 1
1142 106 106 LEU HB2 H 1.626 0.030 2
1143 106 106 LEU HB3 H 1.918 0.030 2
1144 106 106 LEU HG H 1.581 0.030 1
1145 106 106 LEU HD1 H 0.970 0.030 1
1146 106 106 LEU HD2 H 0.919 0.030 1
1147 106 106 LEU C C 177.147 0.300 1
1148 106 106 LEU CA C 57.283 0.300 1
1149 106 106 LEU CB C 42.215 0.300 1
1150 106 106 LEU CG C 27.069 0.300 1
1151 106 106 LEU CD1 C 24.482 0.300 2
1152 106 106 LEU CD2 C 26.006 0.300 2
1153 106 106 LEU N N 119.982 0.300 1
1154 107 107 LEU H H 6.816 0.030 1
1155 107 107 LEU HA H 4.130 0.030 1
1156 107 107 LEU HB2 H 1.130 0.030 2
1157 107 107 LEU HB3 H 1.837 0.030 2
1158 107 107 LEU HG H 1.885 0.030 1
1159 107 107 LEU HD1 H 0.799 0.030 1
1160 107 107 LEU HD2 H 0.750 0.030 1
1161 107 107 LEU C C 175.938 0.300 1
1162 107 107 LEU CA C 56.583 0.300 1
1163 107 107 LEU CB C 43.122 0.300 1
1164 107 107 LEU CG C 26.291 0.300 1
1165 107 107 LEU CD1 C 26.670 0.300 2
1166 107 107 LEU CD2 C 22.885 0.300 2
1167 107 107 LEU N N 115.130 0.300 1
1168 108 108 LEU H H 7.472 0.030 1
1169 108 108 LEU HA H 4.903 0.030 1
1170 108 108 LEU HB2 H 1.674 0.030 2
1171 108 108 LEU HB3 H 1.401 0.030 2
1172 108 108 LEU HG H 1.225 0.030 1
1173 108 108 LEU HD1 H 0.730 0.030 1
1174 108 108 LEU HD2 H 0.774 0.030 1
1175 108 108 LEU C C 173.736 0.300 1
1176 108 108 LEU CA C 51.108 0.300 1
1177 108 108 LEU CB C 43.773 0.300 1
1178 108 108 LEU CG C 26.006 0.300 1
1179 108 108 LEU CD1 C 23.076 0.300 2
1180 108 108 LEU CD2 C 26.538 0.300 2
1181 108 108 LEU N N 114.486 0.300 1
1182 109 109 PRO HA H 4.364 0.030 1
1183 109 109 PRO HB2 H 1.957 0.030 2
1184 109 109 PRO HB3 H 2.439 0.030 2
1185 109 109 PRO HG2 H 2.118 0.030 2
1186 109 109 PRO HG3 H 1.963 0.030 2
1187 109 109 PRO HD2 H 3.440 0.030 2
1188 109 109 PRO HD3 H 3.784 0.030 2
1189 109 109 PRO C C 178.251 0.300 1
1190 109 109 PRO CA C 65.043 0.300 1
1191 109 109 PRO CB C 31.669 0.300 1
1192 109 109 PRO CG C 27.212 0.300 1
1193 109 109 PRO CD C 49.918 0.300 1
1194 110 110 ASP H H 8.431 0.030 1
1195 110 110 ASP HA H 4.566 0.030 1
1196 110 110 ASP HB2 H 2.594 0.030 2
1197 110 110 ASP HB3 H 2.703 0.030 2
1198 110 110 ASP C C 176.482 0.300 1
1199 110 110 ASP CA C 54.559 0.300 1
1200 110 110 ASP CB C 40.361 0.300 1
1201 110 110 ASP N N 114.920 0.300 1
1202 111 111 ALA H H 7.843 0.030 1
1203 111 111 ALA HA H 4.296 0.030 1
1204 111 111 ALA HB H 1.396 0.030 1
1205 111 111 ALA C C 177.075 0.300 1
1206 111 111 ALA CA C 52.778 0.300 1
1207 111 111 ALA CB C 20.258 0.300 1
1208 111 111 ALA N N 121.799 0.300 1
1209 112 112 VAL H H 7.270 0.030 1
1210 112 112 VAL HA H 4.226 0.030 1
1211 112 112 VAL HB H 1.948 0.030 1
1212 112 112 VAL HG1 H 0.810 0.030 1
1213 112 112 VAL HG2 H 0.810 0.030 1
1214 112 112 VAL C C 173.784 0.300 1
1215 112 112 VAL CA C 59.815 0.300 1
1216 112 112 VAL CB C 32.740 0.300 1
1217 112 112 VAL CG1 C 20.959 0.300 1
1218 112 112 VAL CG2 C 20.959 0.300 1
1219 112 112 VAL N N 117.462 0.300 1
1220 113 113 PRO HA H 4.364 0.030 1
1221 113 113 PRO HB2 H 1.802 0.030 2
1222 113 113 PRO HB3 H 2.253 0.030 2
1223 113 113 PRO HG2 H 1.940 0.030 1
1224 113 113 PRO HG3 H 1.940 0.030 1
1225 113 113 PRO HD2 H 3.461 0.030 2
1226 113 113 PRO HD3 H 3.820 0.030 2
1227 113 113 PRO C C 176.847 0.300 1
1228 113 113 PRO CA C 63.276 0.300 1
1229 113 113 PRO CB C 31.976 0.300 1
1230 113 113 PRO CG C 27.379 0.300 1
1231 113 113 PRO CD C 50.907 0.300 1
1232 114 114 GLN H H 8.505 0.030 1
1233 114 114 GLN HA H 4.208 0.030 1
1234 114 114 GLN HB2 H 1.927 0.030 2
1235 114 114 GLN HB3 H 2.047 0.030 2
1236 114 114 GLN HG2 H 2.345 0.030 1
1237 114 114 GLN HG3 H 2.345 0.030 1
1238 114 114 GLN HE21 H 7.528 0.030 2
1239 114 114 GLN HE22 H 6.819 0.030 2
1240 114 114 GLN C C 176.458 0.300 1
1241 114 114 GLN CA C 56.206 0.300 1
1242 114 114 GLN CB C 29.280 0.300 1
1243 114 114 GLN CG C 33.870 0.300 1
1244 114 114 GLN N N 120.468 0.300 1
1245 114 114 GLN NE2 N 112.883 0.300 1
1246 115 115 THR H H 7.983 0.030 1
1247 115 115 THR HA H 4.211 0.030 1
1248 115 115 THR HB H 4.117 0.030 1
1249 115 115 THR HG2 H 1.117 0.030 1
1250 115 115 THR C C 174.632 0.300 1
1251 115 115 THR CA C 62.060 0.300 1
1252 115 115 THR CB C 69.610 0.300 1
1253 115 115 THR CG2 C 21.720 0.300 1
1254 115 115 THR N N 114.121 0.300 1
1255 116 116 VAL H H 7.980 0.030 1
1256 116 116 VAL HA H 4.039 0.030 1
1257 116 116 VAL HB H 1.948 0.030 1
1258 116 116 VAL HG1 H 0.807 0.030 1
1259 116 116 VAL HG2 H 0.807 0.030 1
1260 116 116 VAL C C 175.999 0.300 1
1261 116 116 VAL CA C 62.363 0.300 1
1262 116 116 VAL CB C 32.647 0.300 1
1263 116 116 VAL CG1 C 20.888 0.300 1
1264 116 116 VAL CG2 C 20.888 0.300 1
1265 116 116 VAL N N 121.852 0.300 1
1266 117 117 LYS H H 8.239 0.030 1
1267 117 117 LYS HA H 4.286 0.030 1
1268 117 117 LYS HB2 H 1.723 0.030 2
1269 117 117 LYS HB3 H 1.808 0.030 2
1270 117 117 LYS HG2 H 1.428 0.030 2
1271 117 117 LYS HG3 H 1.374 0.030 2
1272 117 117 LYS HD2 H 1.666 0.030 2
1273 117 117 LYS HE2 H 3.016 0.030 1
1274 117 117 LYS HE3 H 3.016 0.030 1
1275 117 117 LYS C C 176.313 0.300 1
1276 117 117 LYS CA C 56.342 0.300 1
1277 117 117 LYS CB C 32.987 0.300 1
1278 117 117 LYS CG C 24.678 0.300 1
1279 117 117 LYS CD C 29.210 0.300 1
1280 117 117 LYS CE C 42.275 0.300 1
1281 117 117 LYS N N 124.788 0.300 1
1282 118 118 SER H H 8.197 0.030 1
1283 118 118 SER HA H 4.413 0.030 1
1284 118 118 SER HB2 H 3.819 0.030 1
1285 118 118 SER HB3 H 3.819 0.030 1
1286 118 118 SER C C 173.885 0.300 1
1287 118 118 SER CA C 57.990 0.300 1
1288 118 118 SER CB C 63.949 0.300 1
1289 118 118 SER N N 117.135 0.300 1
1290 119 119 LEU H H 8.254 0.030 1
1291 119 119 LEU HA H 4.621 0.030 1
1292 119 119 LEU HB2 H 1.533 0.030 2
1293 119 119 LEU HB3 H 1.578 0.030 2
1294 119 119 LEU HG H 1.707 0.030 1
1295 119 119 LEU HD1 H 0.899 0.030 1
1296 119 119 LEU HD2 H 0.899 0.030 1
1297 119 119 LEU C C 174.828 0.300 1
1298 119 119 LEU CA C 53.011 0.300 1
1299 119 119 LEU CB C 41.679 0.300 1
1300 119 119 LEU CG C 29.194 0.300 1
1301 119 119 LEU CD1 C 23.350 0.300 1
1302 119 119 LEU CD2 C 23.350 0.300 1
1303 119 119 LEU N N 125.501 0.300 1
1304 120 120 PRO HA H 4.701 0.030 1
1305 120 120 PRO HB2 H 2.349 0.030 2
1306 120 120 PRO HB3 H 1.889 0.030 2
1307 120 120 PRO HG2 H 2.041 0.030 2
1308 120 120 PRO HD2 H 3.625 0.030 2
1309 120 120 PRO HD3 H 3.836 0.030 2
1310 120 120 PRO CA C 61.400 0.300 1
1311 120 120 PRO CB C 30.916 0.300 1
1312 120 120 PRO CD C 50.593 0.300 1
1313 121 121 PRO HA H 4.452 0.030 1
1314 121 121 PRO HB2 H 1.947 0.030 2
1315 121 121 PRO HB3 H 2.298 0.030 2
1316 121 121 PRO HG2 H 2.017 0.030 1
1317 121 121 PRO HG3 H 2.017 0.030 1
1318 121 121 PRO HD2 H 3.810 0.030 2
1319 121 121 PRO HD3 H 3.661 0.030 2
1320 121 121 PRO C C 177.040 0.300 1
1321 121 121 PRO CA C 63.112 0.300 1
1322 121 121 PRO CB C 31.999 0.300 1
1323 121 121 PRO CG C 27.383 0.300 1
1324 121 121 PRO CD C 50.596 0.300 1
1325 122 122 SER H H 8.395 0.030 1
1326 122 122 SER HA H 4.450 0.030 1
1327 122 122 SER HB2 H 3.888 0.030 1
1328 122 122 SER HB3 H 3.888 0.030 1
1329 122 122 SER C C 174.677 0.300 1
1330 122 122 SER CA C 58.281 0.300 1
1331 122 122 SER CB C 64.195 0.300 1
1332 122 122 SER N N 115.997 0.300 1
1333 123 123 GLY H H 8.241 0.030 1
1334 123 123 GLY HA2 H 4.171 0.030 2
1335 123 123 GLY HA3 H 4.099 0.030 2
1336 123 123 GLY C C 171.745 0.300 1
1337 123 123 GLY CA C 44.656 0.300 1
1338 123 123 GLY N N 110.618 0.300 1
1339 124 124 PRO HA H 4.480 0.030 1
1340 124 124 PRO HB2 H 2.000 0.030 2
1341 124 124 PRO HB3 H 2.102 0.030 2
1342 124 124 PRO HG2 H 2.021 0.030 2
1343 124 124 PRO HD2 H 3.622 0.030 1
1344 124 124 PRO HD3 H 3.622 0.030 1
1345 124 124 PRO CB C 32.913 0.300 1
1346 124 124 PRO CD C 49.781 0.300 1
1347 125 125 SER HB2 H 3.621 0.030 2
1348 125 125 SER HB3 H 3.797 0.030 2
stop_
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