data_6820
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure Of The Calcium-loaded N-Terminal Sensor Domain Of Centrin
;
_BMRB_accession_number 6820
_BMRB_flat_file_name bmr6820.str
_Entry_type original
_Submission_date 2005-09-09
_Accession_date 2005-09-29
_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 Hu H. T. .
2 Fagan P. A. .
3 Bunick C. G. .
4 Sheehan J. H. .
5 Chazin W. J. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 568
"13C chemical shifts" 382
"15N chemical shifts" 93
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2006-11-06 original author 'Original release'
2006-12-28 update author 'adding chemical shift reference, shift error and ambiguity code'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structure of the N-terminal calcium sensor domain of centrin reveals the
biochemical basis for domain-specific function.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16317001
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Hu H. T. .
2 Fagan P. A. .
3 Bunick C. G. .
4 Sheehan J. H. .
5 Chazin W. J. .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_volume 281
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 2876
_Page_last 2881
_Year 2006
_Details .
loop_
_Keyword
'Calcium Sensor'
Calmodulin
Centrin
'EF-Hand Calcium Binding Protein'
'Four-Helix Bundle'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_Caltractin
_Saveframe_category molecular_system
_Mol_system_name Caltractin
_Abbreviation_common Caltractin
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Caltractin $Caltractin
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Caltractin
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Caltractin
_Name_variant Centrin
_Abbreviation_common Caltractin
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 96
_Mol_residue_sequence
;
GSMSYKAKTVVSARRDQKKG
RVGLTEEQKQEIREAFDLFD
TDGSGTIDAKELKVAMRALG
FEPKKEEIKKMISEIDKDGS
GTIDFEEFLTMMTAKM
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 MET 4 SER 5 TYR
6 LYS 7 ALA 8 LYS 9 THR 10 VAL
11 VAL 12 SER 13 ALA 14 ARG 15 ARG
16 ASP 17 GLN 18 LYS 19 LYS 20 GLY
21 ARG 22 VAL 23 GLY 24 LEU 25 THR
26 GLU 27 GLU 28 GLN 29 LYS 30 GLN
31 GLU 32 ILE 33 ARG 34 GLU 35 ALA
36 PHE 37 ASP 38 LEU 39 PHE 40 ASP
41 THR 42 ASP 43 GLY 44 SER 45 GLY
46 THR 47 ILE 48 ASP 49 ALA 50 LYS
51 GLU 52 LEU 53 LYS 54 VAL 55 ALA
56 MET 57 ARG 58 ALA 59 LEU 60 GLY
61 PHE 62 GLU 63 PRO 64 LYS 65 LYS
66 GLU 67 GLU 68 ILE 69 LYS 70 LYS
71 MET 72 ILE 73 SER 74 GLU 75 ILE
76 ASP 77 LYS 78 ASP 79 GLY 80 SER
81 GLY 82 THR 83 ILE 84 ASP 85 PHE
86 GLU 87 GLU 88 PHE 89 LEU 90 THR
91 MET 92 MET 93 THR 94 ALA 95 LYS
96 MET
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-10-25
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
BMRB 6918 CRC-N 100.00 96 100.00 100.00 1.08e-59
PDB 2AMI "Solution Structure Of The Calcium-loaded N-terminal Sensor Domain Of Centrin" 100.00 96 100.00 100.00 1.08e-59
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Caltractin 'Chlamydomonas reinhardtii' 3055 Eukaryota Viridiplantae Chlamydomonas reinhardtii
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
$Caltractin 'recombinant technology' 'E. Coli' . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$Caltractin . mM 1 2 .
Tris-d11 25 mM . . .
CaCl2 . mM 5 10 .
H2O 90 % . . .
D2O 10 % . . .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$Caltractin . mM 1 2 [U-15N]
Tris-d11 25 mM . . .
CaCl2 . mM 5 10 .
H2O 90 % . . .
D2O 10 % . . .
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$Caltractin . mM 1 2 [U-13C]
Tris-d11 25 mM . . .
CaCl2 . mM 5 10 .
H2O 90 % . . .
D2O 10 % . . .
stop_
save_
save_sample_4
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$Caltractin . mM 1 2 '[U-13C; U-15N]'
Tris-d11 25 mM . . .
CaCl2 . mM 5 10 .
H2O 90 % . . .
D2O 10 % . . .
stop_
save_
save_sample_5
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$Caltractin . mM 1 2 '[U-10% 13C]'
Tris-d11 25 mM . . .
CaCl2 . mM 5 10 .
H2O 90 % . . .
D2O 10 % . . .
stop_
save_
############################
# Computer software used #
############################
save_FELIX
_Saveframe_category software
_Name FELIX
_Version 2000
loop_
_Task
processing
stop_
_Details Accelrys
save_
save_SANE
_Saveframe_category software
_Name SANE
_Version 1
loop_
_Task
processing
stop_
_Details 'Duggan, B.M.'
save_
save_DYANA
_Saveframe_category software
_Name DYANA
_Version 1.5
loop_
_Task
'structure solution'
stop_
_Details 'Guntert P.'
save_
save_AMBER
_Saveframe_category software
_Name AMBER
_Version 7.0
loop_
_Task
refinement
stop_
_Details 'Pearlman, D.A.'
save_
save_XWINNMR
_Saveframe_category software
_Name xwinnmr
_Version 2.6
loop_
_Task
collection
stop_
_Details Bruker
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_3D_15N-NOESY-HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-NOESY-HSQC'
_Sample_label .
save_
save_3D_13C-NOESY-HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-NOESY-HSQC'
_Sample_label .
save_
save_4D_13C-HMQC-NOESY-HMQC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '4D 13C-HMQC-NOESY-HMQC'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-NOESY-HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-NOESY-HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '4D 13C-HMQC-NOESY-HMQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details '5-10 mM CaCl2'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 7.5 . mM
pH 7 . n/a
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 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_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name Caltractin
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 GLY HA2 H 3.900 0.03 1
2 . 1 GLY HA3 H 3.900 0.03 1
3 . 1 GLY CA C 43.400 0.40 1
4 . 2 SER HA H 4.533 0.03 1
5 . 2 SER HB2 H 3.905 0.03 1
6 . 2 SER HB3 H 3.905 0.03 1
7 . 2 SER CA C 58.450 0.40 1
8 . 2 SER CB C 63.900 0.40 1
9 . 3 MET HA H 4.530 0.03 1
10 . 3 MET HB2 H 2.023 0.03 1
11 . 3 MET HB3 H 2.023 0.03 1
12 . 3 MET HG2 H 2.566 0.03 1
13 . 3 MET HG3 H 2.566 0.03 1
14 . 3 MET HE H 2.090 0.03 1
15 . 3 MET CA C 55.600 0.40 1
16 . 3 MET CB C 32.900 0.40 1
17 . 3 MET CG C 32.200 0.40 1
18 . 3 MET CE C 17.100 0.40 1
19 . 4 SER HA H 4.533 0.03 1
20 . 4 SER HB2 H 3.905 0.03 1
21 . 4 SER HB3 H 3.905 0.03 1
22 . 4 SER CA C 58.450 0.40 1
23 . 4 SER CB C 63.650 0.40 1
24 . 5 TYR H H 8.172 0.03 1
25 . 5 TYR HA H 4.530 0.03 1
26 . 5 TYR HB2 H 3.030 0.03 1
27 . 5 TYR HB3 H 3.030 0.03 1
28 . 5 TYR HD1 H 7.225 0.03 1
29 . 5 TYR HD2 H 7.225 0.03 1
30 . 5 TYR HE1 H 6.923 0.03 1
31 . 5 TYR HE2 H 6.923 0.03 1
32 . 5 TYR CA C 58.400 0.40 1
33 . 5 TYR CB C 38.700 0.40 1
34 . 5 TYR N N 122.600 0.20 1
35 . 6 LYS H H 8.040 0.03 1
36 . 6 LYS HA H 4.215 0.03 1
37 . 6 LYS HB2 H 1.714 0.03 1
38 . 6 LYS HB3 H 1.790 0.03 1
39 . 6 LYS HG2 H 1.354 0.03 1
40 . 6 LYS HG3 H 1.354 0.03 1
41 . 6 LYS HD2 H 1.640 0.03 1
42 . 6 LYS HD3 H 1.640 0.03 1
43 . 6 LYS HE2 H 2.980 0.03 1
44 . 6 LYS HE3 H 2.980 0.03 1
45 . 6 LYS CA C 56.311 0.40 1
46 . 6 LYS CB C 33.012 0.40 1
47 . 6 LYS CG C 24.693 0.40 1
48 . 6 LYS CD C 29.060 0.40 1
49 . 6 LYS CE C 41.900 0.40 1
50 . 6 LYS N N 123.034 0.20 1
51 . 7 ALA H H 8.176 0.03 1
52 . 7 ALA HA H 4.210 0.03 1
53 . 7 ALA HB H 1.425 0.03 1
54 . 7 ALA CA C 52.944 0.40 1
55 . 7 ALA CB C 19.050 0.40 1
56 . 7 ALA N N 124.572 0.20 1
57 . 8 LYS H H 8.260 0.03 1
58 . 8 LYS N N 119.916 0.20 1
59 . 9 THR H H 8.075 0.03 1
60 . 9 THR HA H 4.310 0.03 1
61 . 9 THR HB H 4.203 0.03 1
62 . 9 THR HG2 H 1.213 0.03 1
63 . 9 THR CA C 62.500 0.40 1
64 . 9 THR CB C 69.700 0.40 1
65 . 9 THR CG2 C 21.650 0.40 1
66 . 9 THR N N 115.740 0.20 1
67 . 10 VAL H H 8.130 0.03 1
68 . 10 VAL HA H 4.140 0.03 1
69 . 10 VAL HB H 2.126 0.03 1
70 . 10 VAL HG1 H 0.970 0.03 1
71 . 10 VAL CA C 62.920 0.40 1
72 . 10 VAL CB C 32.600 0.40 1
73 . 10 VAL CG1 C 21.200 0.40 1
74 . 10 VAL N N 122.930 0.20 1
75 . 11 VAL H H 8.170 0.03 1
76 . 11 VAL HA H 4.200 0.03 1
77 . 11 VAL HB H 2.126 0.03 1
78 . 11 VAL HG1 H 0.970 0.03 1
79 . 11 VAL CA C 62.900 0.40 1
80 . 11 VAL CB C 32.850 0.40 1
81 . 11 VAL CG1 C 21.000 0.40 1
82 . 11 VAL N N 122.930 0.20 1
83 . 12 SER H H 8.311 0.03 1
84 . 12 SER HA H 4.425 0.03 1
85 . 12 SER HB2 H 3.840 0.03 1
86 . 12 SER HB3 H 3.840 0.03 1
87 . 12 SER CA C 58.550 0.40 1
88 . 12 SER CB C 63.620 0.40 1
89 . 12 SER N N 119.025 0.20 1
90 . 13 ALA H H 8.255 0.03 1
91 . 13 ALA HA H 4.365 0.03 1
92 . 13 ALA HB H 1.435 0.03 1
93 . 13 ALA C C 177.590 0.40 1
94 . 13 ALA CA C 52.900 0.40 1
95 . 13 ALA CB C 19.200 0.40 1
96 . 13 ALA N N 126.034 0.20 1
97 . 14 ARG H H 8.210 0.03 1
98 . 14 ARG HA H 4.345 0.03 1
99 . 14 ARG HB2 H 1.804 0.03 1
100 . 14 ARG HB3 H 1.904 0.03 1
101 . 14 ARG HG2 H 1.655 0.03 1
102 . 14 ARG HG3 H 1.655 0.03 1
103 . 14 ARG HD2 H 3.246 0.03 1
104 . 14 ARG HD3 H 3.246 0.03 1
105 . 14 ARG CA C 56.321 0.40 1
106 . 14 ARG CB C 30.695 0.40 1
107 . 14 ARG CG C 27.111 0.40 1
108 . 14 ARG CD C 43.326 0.40 1
109 . 14 ARG N N 119.711 0.20 1
110 . 15 ARG H H 8.390 0.03 1
111 . 15 ARG HA H 4.344 0.03 1
112 . 15 ARG HB2 H 1.820 0.03 1
113 . 15 ARG HB3 H 1.900 0.03 1
114 . 15 ARG HG2 H 1.655 0.03 1
115 . 15 ARG HG3 H 1.655 0.03 1
116 . 15 ARG HD2 H 3.230 0.03 1
117 . 15 ARG HD3 H 3.230 0.03 1
118 . 15 ARG C C 176.040 0.40 1
119 . 15 ARG CA C 56.500 0.40 1
120 . 15 ARG CB C 30.770 0.40 1
121 . 15 ARG CG C 27.024 0.40 1
122 . 15 ARG CD C 43.383 0.40 1
123 . 15 ARG N N 122.000 0.20 1
124 . 16 ASP H H 8.360 0.03 1
125 . 16 ASP HA H 4.620 0.03 1
126 . 16 ASP HB2 H 2.710 0.03 1
127 . 16 ASP HB3 H 2.710 0.03 1
128 . 16 ASP C C 176.220 0.40 1
129 . 16 ASP CA C 54.320 0.40 1
130 . 16 ASP CB C 41.027 0.40 1
131 . 16 ASP N N 120.870 0.20 1
132 . 17 GLN H H 8.250 0.03 1
133 . 17 GLN HA H 4.330 0.03 1
134 . 17 GLN HB2 H 2.020 0.03 1
135 . 17 GLN HB3 H 2.185 0.03 1
136 . 17 GLN HG2 H 2.400 0.03 1
137 . 17 GLN HG3 H 2.400 0.03 1
138 . 17 GLN HE21 H 6.870 0.03 1
139 . 17 GLN HE22 H 7.540 0.03 1
140 . 17 GLN C C 176.080 0.40 1
141 . 17 GLN CA C 56.200 0.40 1
142 . 17 GLN CB C 29.270 0.40 1
143 . 17 GLN CG C 33.780 0.40 1
144 . 17 GLN N N 120.654 0.20 1
145 . 17 GLN NE2 N 112.300 0.20 1
146 . 18 LYS H H 8.345 0.03 1
147 . 18 LYS HA H 4.320 0.03 1
148 . 18 LYS HB2 H 1.850 0.03 1
149 . 18 LYS HB3 H 1.850 0.03 1
150 . 18 LYS HG2 H 1.470 0.03 1
151 . 18 LYS HG3 H 1.470 0.03 1
152 . 18 LYS HD2 H 1.720 0.03 1
153 . 18 LYS HD3 H 1.720 0.03 1
154 . 18 LYS HE2 H 3.030 0.03 1
155 . 18 LYS HE3 H 3.030 0.03 1
156 . 18 LYS C C 176.650 0.40 1
157 . 18 LYS CA C 56.600 0.40 1
158 . 18 LYS CB C 32.749 0.40 1
159 . 18 LYS CG C 24.881 0.40 1
160 . 18 LYS CD C 29.100 0.40 1
161 . 18 LYS CE C 42.197 0.40 1
162 . 18 LYS N N 122.000 0.20 1
163 . 19 LYS H H 8.275 0.03 1
164 . 19 LYS HA H 4.340 0.03 1
165 . 19 LYS HB2 H 1.810 0.03 1
166 . 19 LYS HB3 H 1.880 0.03 1
167 . 19 LYS HG2 H 1.480 0.03 1
168 . 19 LYS HG3 H 1.480 0.03 1
169 . 19 LYS HD2 H 1.740 0.03 1
170 . 19 LYS HD3 H 1.740 0.03 1
171 . 19 LYS HE2 H 3.030 0.03 1
172 . 19 LYS HE3 H 3.030 0.03 1
173 . 19 LYS C C 177.010 0.40 1
174 . 19 LYS CA C 56.554 0.40 1
175 . 19 LYS CB C 32.900 0.40 1
176 . 19 LYS CG C 24.739 0.40 1
177 . 19 LYS CD C 29.117 0.40 1
178 . 19 LYS CE C 42.214 0.40 1
179 . 19 LYS N N 121.700 0.20 1
180 . 20 GLY H H 8.390 0.03 1
181 . 20 GLY HA2 H 3.985 0.03 1
182 . 20 GLY HA3 H 3.985 0.03 1
183 . 20 GLY C C 173.840 0.40 1
184 . 20 GLY CA C 45.194 0.40 1
185 . 20 GLY N N 110.100 0.20 1
186 . 21 ARG H H 8.210 0.03 1
187 . 21 ARG HA H 4.398 0.03 1
188 . 21 ARG HB2 H 1.820 0.03 1
189 . 21 ARG HB3 H 1.900 0.03 1
190 . 21 ARG HG2 H 1.650 0.03 1
191 . 21 ARG HG3 H 1.650 0.03 1
192 . 21 ARG HD2 H 3.220 0.03 1
193 . 21 ARG HD3 H 3.220 0.03 1
194 . 21 ARG C C 176.390 0.40 1
195 . 21 ARG CA C 56.090 0.40 1
196 . 21 ARG CB C 30.943 0.40 1
197 . 21 ARG CG C 26.999 0.40 1
198 . 21 ARG CD C 43.260 0.40 1
199 . 21 ARG N N 121.000 0.20 1
200 . 22 VAL H H 8.210 0.03 1
201 . 22 VAL HA H 4.185 0.03 1
202 . 22 VAL HB H 2.130 0.03 1
203 . 22 VAL HG1 H 0.981 0.03 1
204 . 22 VAL C C 176.320 0.40 1
205 . 22 VAL CA C 62.260 0.40 1
206 . 22 VAL CB C 32.850 0.40 1
207 . 22 VAL CG1 C 20.750 0.40 1
208 . 22 VAL CG2 C 20.750 0.40 1
209 . 22 VAL N N 121.291 0.20 1
210 . 23 GLY H H 8.390 0.03 1
211 . 23 GLY HA2 H 3.930 0.03 1
212 . 23 GLY HA3 H 4.030 0.03 1
213 . 23 GLY C C 173.530 0.40 1
214 . 23 GLY CA C 44.900 0.40 1
215 . 23 GLY N N 112.242 0.20 1
216 . 24 LEU H H 8.070 0.03 1
217 . 24 LEU HA H 4.654 0.03 1
218 . 24 LEU HB2 H 1.600 0.03 1
219 . 24 LEU HB3 H 1.600 0.03 1
220 . 24 LEU HG H 1.723 0.03 1
221 . 24 LEU HD1 H 0.858 0.03 1
222 . 24 LEU HD2 H 0.836 0.03 1
223 . 24 LEU C C 178.142 0.40 1
224 . 24 LEU CA C 54.600 0.40 1
225 . 24 LEU CB C 43.867 0.40 1
226 . 24 LEU CG C 27.100 0.40 1
227 . 24 LEU CD1 C 26.200 0.40 1
228 . 24 LEU CD2 C 24.120 0.40 1
229 . 24 LEU N N 121.680 0.20 1
230 . 25 THR H H 8.720 0.03 1
231 . 25 THR HA H 4.550 0.03 1
232 . 25 THR HB H 4.810 0.03 1
233 . 25 THR HG2 H 1.370 0.03 1
234 . 25 THR C C 175.690 0.40 1
235 . 25 THR CA C 60.600 0.40 1
236 . 25 THR CB C 71.100 0.40 1
237 . 25 THR CG2 C 21.800 0.40 1
238 . 25 THR N N 114.500 0.20 1
239 . 26 GLU H H 9.060 0.03 1
240 . 26 GLU HA H 4.060 0.03 1
241 . 26 GLU HB2 H 2.100 0.03 1
242 . 26 GLU HB3 H 2.100 0.03 1
243 . 26 GLU HG2 H 2.430 0.03 1
244 . 26 GLU HG3 H 2.430 0.03 1
245 . 26 GLU C C 179.300 0.40 1
246 . 26 GLU CA C 59.650 0.40 1
247 . 26 GLU CB C 28.892 0.40 1
248 . 26 GLU CG C 36.500 0.40 1
249 . 26 GLU N N 121.210 0.20 1
250 . 27 GLU H H 8.830 0.03 1
251 . 27 GLU HA H 4.110 0.03 1
252 . 27 GLU HB2 H 2.020 0.03 1
253 . 27 GLU HB3 H 2.113 0.03 1
254 . 27 GLU HG2 H 2.362 0.03 1
255 . 27 GLU HG3 H 2.439 0.03 1
256 . 27 GLU C C 179.455 0.40 1
257 . 27 GLU CA C 60.100 0.40 1
258 . 27 GLU CB C 29.100 0.40 1
259 . 27 GLU CG C 37.043 0.40 1
260 . 27 GLU N N 119.400 0.20 1
261 . 28 GLN H H 7.850 0.03 1
262 . 28 GLN HA H 4.185 0.03 1
263 . 28 GLN HB2 H 1.970 0.03 1
264 . 28 GLN HB3 H 2.420 0.03 1
265 . 28 GLN HG2 H 2.486 0.03 1
266 . 28 GLN HG3 H 2.486 0.03 1
267 . 28 GLN HE21 H 6.780 0.03 1
268 . 28 GLN HE22 H 7.600 0.03 1
269 . 28 GLN C C 179.160 0.40 1
270 . 28 GLN CA C 58.630 0.40 1
271 . 28 GLN CB C 29.420 0.40 1
272 . 28 GLN CG C 34.803 0.40 1
273 . 28 GLN N N 120.060 0.20 1
274 . 28 GLN NE2 N 111.000 0.20 1
275 . 29 LYS H H 8.430 0.03 1
276 . 29 LYS HA H 3.900 0.03 1
277 . 29 LYS HB2 H 2.020 0.03 1
278 . 29 LYS HB3 H 2.020 0.03 1
279 . 29 LYS HG2 H 1.679 0.03 1
280 . 29 LYS HG3 H 1.447 0.03 1
281 . 29 LYS HD2 H 1.782 0.03 1
282 . 29 LYS HD3 H 1.782 0.03 1
283 . 29 LYS HE2 H 2.950 0.03 1
284 . 29 LYS HE3 H 2.950 0.03 1
285 . 29 LYS C C 178.650 0.40 1
286 . 29 LYS CA C 60.850 0.40 1
287 . 29 LYS CB C 32.249 0.40 1
288 . 29 LYS CG C 26.480 0.40 1
289 . 29 LYS CD C 29.700 0.40 1
290 . 29 LYS CE C 42.002 0.40 1
291 . 29 LYS N N 119.470 0.20 1
292 . 30 GLN H H 8.175 0.03 1
293 . 30 GLN HA H 4.130 0.03 1
294 . 30 GLN HB2 H 2.220 0.03 1
295 . 30 GLN HB3 H 2.270 0.03 1
296 . 30 GLN HG2 H 2.501 0.03 1
297 . 30 GLN HG3 H 2.501 0.03 1
298 . 30 GLN HE21 H 6.840 0.03 1
299 . 30 GLN HE22 H 7.790 0.03 1
300 . 30 GLN C C 178.190 0.40 1
301 . 30 GLN CA C 58.600 0.40 1
302 . 30 GLN CB C 27.650 0.40 1
303 . 30 GLN CG C 33.218 0.40 1
304 . 30 GLN N N 119.200 0.20 1
305 . 30 GLN NE2 N 112.324 0.20 1
306 . 31 GLU H H 7.890 0.03 1
307 . 31 GLU HA H 4.160 0.03 1
308 . 31 GLU HB2 H 2.180 0.03 1
309 . 31 GLU HB3 H 2.320 0.03 1
310 . 31 GLU HG2 H 2.350 0.03 1
311 . 31 GLU HG3 H 2.560 0.03 1
312 . 31 GLU C C 179.925 0.40 1
313 . 31 GLU CA C 59.600 0.40 1
314 . 31 GLU CB C 29.600 0.40 1
315 . 31 GLU CG C 36.529 0.40 1
316 . 31 GLU N N 120.270 0.20 1
317 . 32 ILE H H 8.080 0.03 1
318 . 32 ILE HA H 3.990 0.03 1
319 . 32 ILE HB H 2.170 0.03 1
320 . 32 ILE HG12 H 1.088 0.03 1
321 . 32 ILE HG13 H 1.980 0.03 1
322 . 32 ILE HG2 H 1.237 0.03 1
323 . 32 ILE HD1 H 0.797 0.03 1
324 . 32 ILE C C 178.020 0.40 1
325 . 32 ILE CA C 65.300 0.40 1
326 . 32 ILE CB C 37.700 0.40 1
327 . 32 ILE CG1 C 29.998 0.40 1
328 . 32 ILE CG2 C 19.060 0.40 1
329 . 32 ILE CD1 C 13.850 0.40 1
330 . 32 ILE N N 121.100 0.20 1
331 . 33 ARG H H 8.570 0.03 1
332 . 33 ARG HA H 4.185 0.03 1
333 . 33 ARG HB2 H 1.707 0.03 1
334 . 33 ARG HB3 H 2.082 0.03 1
335 . 33 ARG HG2 H 1.600 0.03 1
336 . 33 ARG HG3 H 1.400 0.03 1
337 . 33 ARG HD2 H 2.600 0.03 1
338 . 33 ARG HD3 H 2.530 0.03 1
339 . 33 ARG C C 177.520 0.40 1
340 . 33 ARG CA C 58.600 0.40 1
341 . 33 ARG CB C 28.865 0.40 1
342 . 33 ARG CG C 25.685 0.40 1
343 . 33 ARG CD C 42.032 0.40 1
344 . 33 ARG N N 122.690 0.20 1
345 . 34 GLU H H 8.230 0.03 1
346 . 34 GLU HA H 4.120 0.03 1
347 . 34 GLU HB2 H 2.080 0.03 1
348 . 34 GLU HB3 H 2.210 0.03 1
349 . 34 GLU HG2 H 2.310 0.03 1
350 . 34 GLU HG3 H 2.560 0.03 1
351 . 34 GLU C C 179.430 0.40 1
352 . 34 GLU CA C 59.400 0.40 1
353 . 34 GLU CB C 29.200 0.40 1
354 . 34 GLU CG C 36.670 0.40 1
355 . 34 GLU N N 118.585 0.20 1
356 . 35 ALA H H 7.662 0.03 1
357 . 35 ALA HA H 3.981 0.03 1
358 . 35 ALA HB H 1.700 0.03 1
359 . 35 ALA C C 177.469 0.40 1
360 . 35 ALA CA C 54.959 0.40 1
361 . 35 ALA CB C 17.500 0.40 1
362 . 35 ALA N N 121.820 0.20 1
363 . 36 PHE H H 8.460 0.03 1
364 . 36 PHE HA H 3.180 0.03 1
365 . 36 PHE HB2 H 3.000 0.03 1
366 . 36 PHE HB3 H 3.370 0.03 1
367 . 36 PHE HD1 H 6.760 0.03 1
368 . 36 PHE HD2 H 6.760 0.03 1
369 . 36 PHE HE1 H 7.039 0.03 1
370 . 36 PHE HE2 H 7.039 0.03 1
371 . 36 PHE HZ H 7.270 0.03 1
372 . 36 PHE C C 176.400 0.40 1
373 . 36 PHE CA C 62.050 0.40 1
374 . 36 PHE CB C 39.400 0.40 1
375 . 36 PHE N N 118.820 0.20 1
376 . 37 ASP H H 8.380 0.03 1
377 . 37 ASP HA H 4.280 0.03 1
378 . 37 ASP HB2 H 2.660 0.03 1
379 . 37 ASP HB3 H 2.660 0.03 1
380 . 37 ASP C C 178.200 0.40 1
381 . 37 ASP CA C 57.106 0.40 1
382 . 37 ASP CB C 40.004 0.40 1
383 . 37 ASP N N 116.434 0.20 1
384 . 38 LEU H H 7.455 0.03 1
385 . 38 LEU HA H 3.980 0.03 1
386 . 38 LEU HB2 H 1.520 0.03 1
387 . 38 LEU HB3 H 1.520 0.03 1
388 . 38 LEU HG H 1.360 0.03 1
389 . 38 LEU HD1 H 0.825 0.03 1
390 . 38 LEU HD2 H 0.713 0.03 1
391 . 38 LEU C C 178.930 0.40 1
392 . 38 LEU CA C 57.200 0.40 1
393 . 38 LEU CB C 41.670 0.40 1
394 . 38 LEU CG C 26.435 0.40 1
395 . 38 LEU CD1 C 24.120 0.40 1
396 . 38 LEU CD2 C 24.800 0.40 1
397 . 38 LEU N N 120.200 0.20 1
398 . 39 PHE H H 7.590 0.03 1
399 . 39 PHE HA H 4.630 0.03 1
400 . 39 PHE HB2 H 2.730 0.03 1
401 . 39 PHE HB3 H 2.900 0.03 1
402 . 39 PHE HD1 H 7.198 0.03 1
403 . 39 PHE HD2 H 7.198 0.03 1
404 . 39 PHE HE1 H 7.342 0.03 1
405 . 39 PHE HE2 H 7.342 0.03 1
406 . 39 PHE C C 176.930 0.40 1
407 . 39 PHE CA C 57.400 0.40 1
408 . 39 PHE CB C 38.900 0.40 1
409 . 39 PHE N N 115.860 0.20 1
410 . 40 ASP H H 7.750 0.03 1
411 . 40 ASP HA H 4.570 0.03 1
412 . 40 ASP HB2 H 1.615 0.03 1
413 . 40 ASP HB3 H 2.563 0.03 1
414 . 40 ASP C C 177.360 0.40 1
415 . 40 ASP CA C 52.174 0.40 1
416 . 40 ASP CB C 38.900 0.40 1
417 . 40 ASP N N 120.538 0.20 1
418 . 41 THR H H 7.935 0.03 1
419 . 41 THR HA H 4.060 0.03 1
420 . 41 THR HB H 4.370 0.03 1
421 . 41 THR HG2 H 1.395 0.03 1
422 . 41 THR C C 176.310 0.40 1
423 . 41 THR CA C 64.850 0.40 1
424 . 41 THR CB C 68.900 0.40 1
425 . 41 THR CG2 C 23.000 0.40 1
426 . 41 THR N N 116.880 0.20 1
427 . 42 ASP H H 8.025 0.03 1
428 . 42 ASP HA H 4.790 0.03 1
429 . 42 ASP HB2 H 2.777 0.03 1
430 . 42 ASP HB3 H 3.152 0.03 1
431 . 42 ASP C C 177.760 0.40 1
432 . 42 ASP CA C 52.654 0.40 1
433 . 42 ASP CB C 39.950 0.40 1
434 . 42 ASP N N 117.310 0.20 1
435 . 43 GLY H H 7.870 0.03 1
436 . 43 GLY HA2 H 3.870 0.03 1
437 . 43 GLY HA3 H 3.870 0.03 1
438 . 43 GLY C C 175.310 0.40 1
439 . 43 GLY CA C 47.080 0.40 1
440 . 43 GLY N N 109.400 0.20 1
441 . 44 SER H H 8.610 0.03 1
442 . 44 SER HA H 4.263 0.03 1
443 . 44 SER HB2 H 4.280 0.03 1
444 . 44 SER HB3 H 4.031 0.03 1
445 . 44 SER C C 176.010 0.40 1
446 . 44 SER CA C 60.050 0.40 1
447 . 44 SER CB C 64.720 0.40 1
448 . 44 SER N N 116.380 0.20 1
449 . 45 GLY H H 11.000 0.03 1
450 . 45 GLY HA2 H 3.758 0.03 1
451 . 45 GLY HA3 H 4.460 0.03 1
452 . 45 GLY C C 173.080 0.40 1
453 . 45 GLY CA C 45.350 0.40 1
454 . 45 GLY N N 116.990 0.20 1
455 . 46 THR H H 7.640 0.03 1
456 . 46 THR HA H 5.070 0.03 1
457 . 46 THR HB H 3.820 0.03 1
458 . 46 THR HG2 H 1.192 0.03 1
459 . 46 THR C C 172.780 0.40 1
460 . 46 THR CA C 58.570 0.40 1
461 . 46 THR CB C 73.450 0.40 1
462 . 46 THR CG2 C 23.300 0.40 1
463 . 46 THR N N 107.270 0.20 1
464 . 47 ILE H H 9.945 0.03 1
465 . 47 ILE HA H 4.940 0.03 1
466 . 47 ILE HB H 1.819 0.03 1
467 . 47 ILE HG12 H 0.450 0.03 1
468 . 47 ILE HG13 H 0.965 0.03 1
469 . 47 ILE HG2 H 0.902 0.03 1
470 . 47 ILE HD1 H 0.258 0.03 1
471 . 47 ILE C C 175.420 0.40 1
472 . 47 ILE CA C 59.650 0.40 1
473 . 47 ILE CB C 38.800 0.40 1
474 . 47 ILE CG1 C 27.500 0.40 1
475 . 47 ILE CG2 C 17.600 0.40 1
476 . 47 ILE CD1 C 14.000 0.40 1
477 . 47 ILE N N 128.440 0.20 1
478 . 48 ASP H H 8.990 0.03 1
479 . 48 ASP HA H 4.840 0.03 1
480 . 48 ASP HB2 H 2.555 0.03 1
481 . 48 ASP HB3 H 3.311 0.03 1
482 . 48 ASP C C 175.450 0.40 1
483 . 48 ASP CA C 51.860 0.40 1
484 . 48 ASP CB C 41.950 0.40 1
485 . 48 ASP N N 129.300 0.20 1
486 . 49 ALA H H 8.620 0.03 1
487 . 49 ALA HA H 3.910 0.03 1
488 . 49 ALA HB H 1.450 0.03 1
489 . 49 ALA C C 180.040 0.40 1
490 . 49 ALA CA C 56.030 0.40 1
491 . 49 ALA CB C 18.600 0.40 1
492 . 49 ALA N N 118.480 0.20 1
493 . 50 LYS H H 8.050 0.03 1
494 . 50 LYS HA H 4.080 0.03 1
495 . 50 LYS HB2 H 2.000 0.03 1
496 . 50 LYS HB3 H 2.000 0.03 1
497 . 50 LYS HG2 H 1.528 0.03 1
498 . 50 LYS HG3 H 1.528 0.03 1
499 . 50 LYS HD2 H 1.750 0.03 1
500 . 50 LYS HD3 H 1.750 0.03 1
501 . 50 LYS HE2 H 3.050 0.03 1
502 . 50 LYS HE3 H 3.050 0.03 1
503 . 50 LYS C C 179.700 0.40 1
504 . 50 LYS CA C 59.700 0.40 1
505 . 50 LYS CB C 31.978 0.40 1
506 . 50 LYS CG C 25.173 0.40 1
507 . 50 LYS CD C 29.250 0.40 1
508 . 50 LYS CE C 42.152 0.40 1
509 . 50 LYS N N 119.900 0.20 1
510 . 51 GLU H H 8.800 0.03 1
511 . 51 GLU HA H 4.110 0.03 1
512 . 51 GLU HB2 H 2.180 0.03 1
513 . 51 GLU HB3 H 2.390 0.03 1
514 . 51 GLU HG2 H 2.570 0.03 1
515 . 51 GLU HG3 H 2.810 0.03 1
516 . 51 GLU C C 180.780 0.40 1
517 . 51 GLU CA C 58.300 0.40 1
518 . 51 GLU CB C 30.280 0.40 1
519 . 51 GLU CG C 36.240 0.40 1
520 . 51 GLU N N 121.240 0.20 1
521 . 52 LEU H H 9.060 0.03 1
522 . 52 LEU HA H 3.900 0.03 1
523 . 52 LEU HB2 H 1.528 0.03 1
524 . 52 LEU HB3 H 1.868 0.03 1
525 . 52 LEU HG H 1.610 0.03 1
526 . 52 LEU HD1 H 0.857 0.03 1
527 . 52 LEU HD2 H 0.892 0.03 1
528 . 52 LEU C C 178.470 0.40 1
529 . 52 LEU CA C 57.130 0.40 1
530 . 52 LEU CB C 41.620 0.40 1
531 . 52 LEU CG C 26.800 0.40 1
532 . 52 LEU CD1 C 22.620 0.40 1
533 . 52 LEU CD2 C 26.200 0.40 1
534 . 52 LEU N N 121.081 0.20 1
535 . 53 LYS H H 7.685 0.03 1
536 . 53 LYS HA H 3.780 0.03 1
537 . 53 LYS HB2 H 1.965 0.03 1
538 . 53 LYS HB3 H 2.095 0.03 1
539 . 53 LYS HG2 H 1.433 0.03 1
540 . 53 LYS HG3 H 1.510 0.03 1
541 . 53 LYS HD2 H 1.766 0.03 1
542 . 53 LYS HD3 H 1.766 0.03 1
543 . 53 LYS HE2 H 2.977 0.03 1
544 . 53 LYS HE3 H 2.977 0.03 1
545 . 53 LYS C C 178.250 0.40 1
546 . 53 LYS CA C 60.650 0.40 1
547 . 53 LYS CB C 32.320 0.40 1
548 . 53 LYS CG C 25.310 0.40 1
549 . 53 LYS CD C 29.538 0.40 1
550 . 53 LYS CE C 41.900 0.40 1
551 . 53 LYS N N 119.400 0.20 1
552 . 54 VAL H H 7.350 0.03 1
553 . 54 VAL HA H 3.621 0.03 1
554 . 54 VAL HB H 2.165 0.03 1
555 . 54 VAL HG1 H 1.080 0.03 1
556 . 54 VAL HG2 H 1.160 0.03 1
557 . 54 VAL C C 178.220 0.40 1
558 . 54 VAL CA C 66.250 0.40 1
559 . 54 VAL CB C 32.100 0.40 1
560 . 54 VAL CG1 C 21.350 0.40 1
561 . 54 VAL CG2 C 22.550 0.40 1
562 . 54 VAL N N 117.580 0.20 1
563 . 55 ALA H H 7.740 0.03 1
564 . 55 ALA HA H 3.360 0.03 1
565 . 55 ALA HB H 0.750 0.03 1
566 . 55 ALA C C 178.760 0.40 1
567 . 55 ALA CA C 54.798 0.40 1
568 . 55 ALA CB C 17.550 0.40 1
569 . 55 ALA N N 122.580 0.20 1
570 . 56 MET H H 8.445 0.03 1
571 . 56 MET HA H 4.125 0.03 1
572 . 56 MET HB2 H 1.930 0.03 1
573 . 56 MET HB3 H 2.104 0.03 1
574 . 56 MET HG2 H 2.435 0.03 1
575 . 56 MET HG3 H 2.592 0.03 1
576 . 56 MET HE H 1.756 0.03 1
577 . 56 MET C C 177.050 0.40 1
578 . 56 MET CA C 58.650 0.40 1
579 . 56 MET CB C 32.233 0.40 1
580 . 56 MET CG C 33.550 0.40 1
581 . 56 MET CE C 17.550 0.40 1
582 . 56 MET N N 113.850 0.20 1
583 . 57 ARG H H 7.840 0.03 1
584 . 57 ARG HA H 4.495 0.03 1
585 . 57 ARG HB2 H 2.000 0.03 1
586 . 57 ARG HB3 H 2.000 0.03 1
587 . 57 ARG HG2 H 1.770 0.03 1
588 . 57 ARG HG3 H 1.850 0.03 1
589 . 57 ARG HD2 H 3.290 0.03 1
590 . 57 ARG HD3 H 3.290 0.03 1
591 . 57 ARG C C 180.160 0.40 1
592 . 57 ARG CA C 58.900 0.40 1
593 . 57 ARG CB C 29.860 0.40 1
594 . 57 ARG CG C 27.564 0.40 1
595 . 57 ARG CD C 43.460 0.40 1
596 . 57 ARG N N 119.220 0.20 1
597 . 58 ALA H H 8.022 0.03 1
598 . 58 ALA HA H 4.241 0.03 1
599 . 58 ALA HB H 1.692 0.03 1
600 . 58 ALA C C 179.080 0.40 1
601 . 58 ALA CA C 54.789 0.40 1
602 . 58 ALA CB C 18.300 0.40 1
603 . 58 ALA N N 123.720 0.20 1
604 . 59 LEU H H 7.750 0.03 1
605 . 59 LEU HA H 4.362 0.03 1
606 . 59 LEU HB2 H 1.760 0.03 1
607 . 59 LEU HB3 H 1.960 0.03 2
608 . 59 LEU HG H 1.960 0.03 2
609 . 59 LEU HD1 H 0.950 0.03 1
610 . 59 LEU HD2 H 1.030 0.03 1
611 . 59 LEU C C 176.770 0.40 1
612 . 59 LEU CA C 54.925 0.40 1
613 . 59 LEU CB C 42.561 0.40 1
614 . 59 LEU CG C 26.480 0.40 1
615 . 59 LEU CD1 C 25.750 0.40 1
616 . 59 LEU CD2 C 22.800 0.40 1
617 . 59 LEU N N 116.480 0.20 1
618 . 60 GLY H H 7.732 0.03 1
619 . 60 GLY HA2 H 3.735 0.03 1
620 . 60 GLY HA3 H 4.120 0.03 1
621 . 60 GLY C C 174.290 0.40 1
622 . 60 GLY CA C 45.300 0.40 1
623 . 60 GLY N N 105.720 0.20 1
624 . 61 PHE H H 8.100 0.03 1
625 . 61 PHE HA H 4.790 0.03 1
626 . 61 PHE HB2 H 2.750 0.03 1
627 . 61 PHE HB3 H 3.096 0.03 1
628 . 61 PHE HD1 H 7.251 0.03 1
629 . 61 PHE HD2 H 7.251 0.03 1
630 . 61 PHE HE1 H 7.297 0.03 1
631 . 61 PHE HE2 H 7.297 0.03 1
632 . 61 PHE C C 174.500 0.40 1
633 . 61 PHE CA C 56.538 0.40 1
634 . 61 PHE CB C 40.516 0.40 1
635 . 61 PHE N N 119.820 0.20 1
636 . 62 GLU H H 8.680 0.03 1
637 . 62 GLU HA H 4.700 0.03 1
638 . 62 GLU HB2 H 2.070 0.03 1
639 . 62 GLU HB3 H 1.927 0.03 1
640 . 62 GLU HG2 H 2.226 0.03 1
641 . 62 GLU HG3 H 2.226 0.03 1
642 . 62 GLU CA C 53.468 0.40 1
643 . 62 GLU CB C 30.154 0.40 1
644 . 62 GLU CG C 36.100 0.40 1
645 . 62 GLU N N 121.632 0.20 1
646 . 63 PRO HA H 4.567 0.03 1
647 . 63 PRO HB2 H 2.000 0.03 1
648 . 63 PRO HB3 H 2.100 0.03 1
649 . 63 PRO HG2 H 1.930 0.03 1
650 . 63 PRO HG3 H 2.000 0.03 1
651 . 63 PRO HD2 H 3.620 0.03 1
652 . 63 PRO HD3 H 3.680 0.03 1
653 . 63 PRO C C 176.630 0.40 1
654 . 63 PRO CA C 62.600 0.40 1
655 . 63 PRO CB C 31.800 0.40 1
656 . 63 PRO CG C 27.450 0.40 1
657 . 63 PRO CD C 50.300 0.40 1
658 . 64 LYS H H 8.610 0.03 1
659 . 64 LYS HA H 4.480 0.03 1
660 . 64 LYS HB2 H 1.730 0.03 1
661 . 64 LYS HB3 H 2.175 0.03 1
662 . 64 LYS HG2 H 1.584 0.03 1
663 . 64 LYS HG3 H 1.584 0.03 1
664 . 64 LYS HD2 H 1.750 0.03 1
665 . 64 LYS HD3 H 1.750 0.03 1
666 . 64 LYS HE2 H 3.020 0.03 1
667 . 64 LYS HE3 H 3.020 0.03 1
668 . 64 LYS CA C 55.620 0.40 1
669 . 64 LYS CB C 33.773 0.40 1
670 . 64 LYS CG C 25.400 0.40 1
671 . 64 LYS CD C 29.300 0.40 1
672 . 64 LYS CE C 41.900 0.40 1
673 . 64 LYS N N 121.340 0.20 1
674 . 65 LYS HA H 4.022 0.03 1
675 . 65 LYS HB2 H 1.907 0.03 1
676 . 65 LYS HB3 H 1.982 0.03 1
677 . 65 LYS HG2 H 1.530 0.03 1
678 . 65 LYS HG3 H 1.530 0.03 1
679 . 65 LYS HD2 H 1.760 0.03 1
680 . 65 LYS HD3 H 1.760 0.03 1
681 . 65 LYS HE2 H 3.010 0.03 1
682 . 65 LYS HE3 H 3.010 0.03 1
683 . 65 LYS C C 178.730 0.40 1
684 . 65 LYS CA C 59.966 0.40 1
685 . 65 LYS CB C 32.419 0.40 1
686 . 65 LYS CG C 24.843 0.40 1
687 . 65 LYS CD C 29.372 0.40 1
688 . 65 LYS CE C 41.900 0.40 1
689 . 66 GLU H H 9.400 0.03 1
690 . 66 GLU HA H 4.140 0.03 1
691 . 66 GLU HB2 H 2.100 0.03 1
692 . 66 GLU HB3 H 2.100 0.03 1
693 . 66 GLU HG2 H 2.400 0.03 1
694 . 66 GLU HG3 H 2.400 0.03 1
695 . 66 GLU C C 177.630 0.40 1
696 . 66 GLU CA C 59.300 0.40 1
697 . 66 GLU CB C 29.050 0.40 1
698 . 66 GLU CG C 36.420 0.40 1
699 . 66 GLU N N 118.790 0.20 1
700 . 67 GLU H H 7.640 0.03 1
701 . 67 GLU HA H 4.185 0.03 1
702 . 67 GLU HB2 H 2.140 0.03 1
703 . 67 GLU HB3 H 2.258 0.03 1
704 . 67 GLU HG2 H 2.363 0.03 1
705 . 67 GLU HG3 H 2.363 0.03 1
706 . 67 GLU C C 178.870 0.40 1
707 . 67 GLU CA C 58.500 0.40 1
708 . 67 GLU CB C 29.850 0.40 1
709 . 67 GLU CG C 36.754 0.40 1
710 . 67 GLU N N 119.450 0.20 1
711 . 68 ILE H H 7.855 0.03 1
712 . 68 ILE HA H 3.775 0.03 1
713 . 68 ILE HB H 2.136 0.03 1
714 . 68 ILE HG12 H 1.330 0.03 1
715 . 68 ILE HG13 H 1.540 0.03 1
716 . 68 ILE HG2 H 0.990 0.03 1
717 . 68 ILE HD1 H 0.785 0.03 1
718 . 68 ILE C C 178.510 0.40 1
719 . 68 ILE CA C 63.500 0.40 1
720 . 68 ILE CB C 36.540 0.40 1
721 . 68 ILE CG1 C 28.218 0.40 1
722 . 68 ILE CG2 C 17.680 0.40 1
723 . 68 ILE CD1 C 11.540 0.40 1
724 . 68 ILE N N 121.420 0.20 1
725 . 69 LYS H H 7.820 0.03 1
726 . 69 LYS HA H 3.943 0.03 1
727 . 69 LYS HB2 H 1.895 0.03 1
728 . 69 LYS HB3 H 1.895 0.03 1
729 . 69 LYS HG2 H 1.574 0.03 1
730 . 69 LYS HG3 H 1.442 0.03 1
731 . 69 LYS HD2 H 1.710 0.03 1
732 . 69 LYS HD3 H 1.710 0.03 1
733 . 69 LYS HE2 H 3.010 0.03 1
734 . 69 LYS HE3 H 3.010 0.03 1
735 . 69 LYS C C 179.300 0.40 1
736 . 69 LYS CA C 59.800 0.40 1
737 . 69 LYS CB C 32.100 0.40 1
738 . 69 LYS CG C 24.983 0.40 1
739 . 69 LYS CD C 29.325 0.40 1
740 . 69 LYS CE C 41.950 0.40 1
741 . 69 LYS N N 119.060 0.20 1
742 . 70 LYS H H 7.720 0.03 1
743 . 70 LYS HA H 4.080 0.03 1
744 . 70 LYS HB2 H 1.930 0.03 1
745 . 70 LYS HB3 H 1.930 0.03 1
746 . 70 LYS HG2 H 1.546 0.03 1
747 . 70 LYS HG3 H 1.445 0.03 1
748 . 70 LYS HD2 H 1.730 0.03 1
749 . 70 LYS HD3 H 1.730 0.03 1
750 . 70 LYS HE2 H 2.990 0.03 1
751 . 70 LYS HE3 H 2.990 0.03 1
752 . 70 LYS C C 178.450 0.40 1
753 . 70 LYS CA C 59.200 0.40 1
754 . 70 LYS CB C 32.400 0.40 1
755 . 70 LYS CG C 24.934 0.40 1
756 . 70 LYS CD C 29.358 0.40 1
757 . 70 LYS CE C 42.104 0.40 1
758 . 70 LYS N N 119.700 0.20 1
759 . 71 MET H H 8.022 0.03 1
760 . 71 MET HA H 4.130 0.03 1
761 . 71 MET HB2 H 2.094 0.03 1
762 . 71 MET HB3 H 2.180 0.03 1
763 . 71 MET HG2 H 2.560 0.03 1
764 . 71 MET HG3 H 2.450 0.03 1
765 . 71 MET HE H 1.900 0.03 1
766 . 71 MET C C 178.500 0.40 1
767 . 71 MET CA C 58.950 0.40 1
768 . 71 MET CB C 32.600 0.40 1
769 . 71 MET CG C 32.146 0.40 1
770 . 71 MET CE C 17.200 0.40 1
771 . 71 MET N N 119.620 0.20 1
772 . 72 ILE H H 8.280 0.03 1
773 . 72 ILE HA H 3.493 0.03 1
774 . 72 ILE HB H 1.918 0.03 1
775 . 72 ILE HG12 H 0.893 0.03 1
776 . 72 ILE HG13 H 1.769 0.03 1
777 . 72 ILE HG2 H 0.837 0.03 1
778 . 72 ILE HD1 H 0.778 0.03 1
779 . 72 ILE C C 177.360 0.40 1
780 . 72 ILE CA C 65.850 0.40 1
781 . 72 ILE CB C 37.431 0.40 1
782 . 72 ILE CG1 C 30.100 0.40 1
783 . 72 ILE CG2 C 16.730 0.40 1
784 . 72 ILE CD1 C 12.640 0.40 1
785 . 72 ILE N N 117.850 0.20 1
786 . 73 SER H H 7.980 0.03 1
787 . 73 SER HA H 4.280 0.03 1
788 . 73 SER HB2 H 4.036 0.03 1
789 . 73 SER HB3 H 4.036 0.03 1
790 . 73 SER C C 175.930 0.40 1
791 . 73 SER CA C 61.600 0.40 1
792 . 73 SER CB C 62.950 0.40 1
793 . 73 SER N N 113.768 0.20 1
794 . 74 GLU H H 7.670 0.03 1
795 . 74 GLU HA H 4.160 0.03 1
796 . 74 GLU HB2 H 2.058 0.03 1
797 . 74 GLU HB3 H 2.174 0.03 1
798 . 74 GLU HG2 H 2.250 0.03 1
799 . 74 GLU HG3 H 2.450 0.03 1
800 . 74 GLU C C 177.820 0.40 1
801 . 74 GLU CA C 58.400 0.40 1
802 . 74 GLU CB C 30.400 0.40 1
803 . 74 GLU CG C 36.380 0.40 1
804 . 74 GLU N N 118.780 0.20 1
805 . 75 ILE H H 7.665 0.03 1
806 . 75 ILE HA H 4.272 0.03 1
807 . 75 ILE HB H 1.960 0.03 1
808 . 75 ILE HG12 H 1.400 0.03 1
809 . 75 ILE HG13 H 1.528 0.03 1
810 . 75 ILE HG2 H 0.950 0.03 1
811 . 75 ILE HD1 H 0.815 0.03 1
812 . 75 ILE C C 176.750 0.40 1
813 . 75 ILE CA C 61.200 0.40 1
814 . 75 ILE CB C 39.090 0.40 1
815 . 75 ILE CG1 C 27.013 0.40 1
816 . 75 ILE CG2 C 19.050 0.40 1
817 . 75 ILE CD1 C 13.450 0.40 1
818 . 75 ILE N N 114.226 0.20 1
819 . 76 ASP H H 8.230 0.03 1
820 . 76 ASP HA H 4.622 0.03 1
821 . 76 ASP HB2 H 2.400 0.03 1
822 . 76 ASP HB3 H 2.950 0.03 1
823 . 76 ASP C C 177.035 0.40 1
824 . 76 ASP CA C 53.400 0.40 1
825 . 76 ASP CB C 40.160 0.40 1
826 . 76 ASP N N 120.700 0.20 1
827 . 77 LYS H H 8.360 0.03 1
828 . 77 LYS HA H 4.272 0.03 1
829 . 77 LYS HB2 H 1.990 0.03 1
830 . 77 LYS HB3 H 1.990 0.03 1
831 . 77 LYS HG2 H 1.620 0.03 1
832 . 77 LYS HG3 H 1.620 0.03 1
833 . 77 LYS HD2 H 1.762 0.03 1
834 . 77 LYS HD3 H 1.762 0.03 1
835 . 77 LYS HE2 H 3.090 0.03 1
836 . 77 LYS HE3 H 3.090 0.03 1
837 . 77 LYS C C 177.360 0.40 1
838 . 77 LYS CA C 57.600 0.40 1
839 . 77 LYS CB C 33.064 0.40 1
840 . 77 LYS CG C 24.617 0.40 1
841 . 77 LYS CD C 28.807 0.40 1
842 . 77 LYS CE C 42.225 0.40 1
843 . 77 LYS N N 126.750 0.20 1
844 . 78 ASP H H 8.070 0.03 1
845 . 78 ASP HA H 4.785 0.03 1
846 . 78 ASP HB2 H 2.760 0.03 1
847 . 78 ASP HB3 H 3.153 0.03 1
848 . 78 ASP C C 177.550 0.40 1
849 . 78 ASP CA C 52.394 0.40 1
850 . 78 ASP CB C 40.300 0.40 1
851 . 78 ASP N N 115.307 0.20 1
852 . 79 GLY H H 7.855 0.03 1
853 . 79 GLY HA2 H 3.800 0.03 1
854 . 79 GLY HA3 H 3.930 0.03 1
855 . 79 GLY C C 175.266 0.40 1
856 . 79 GLY CA C 46.950 0.40 1
857 . 79 GLY N N 109.000 0.20 1
858 . 80 SER H H 8.480 0.03 1
859 . 80 SER HA H 4.260 0.03 1
860 . 80 SER HB2 H 4.280 0.03 1
861 . 80 SER HB3 H 4.035 0.03 1
862 . 80 SER C C 176.000 0.40 1
863 . 80 SER CA C 60.080 0.40 1
864 . 80 SER CB C 64.850 0.40 1
865 . 80 SER N N 116.550 0.20 1
866 . 81 GLY H H 10.890 0.03 1
867 . 81 GLY HA2 H 3.465 0.03 1
868 . 81 GLY HA3 H 4.265 0.03 1
869 . 81 GLY C C 172.660 0.40 1
870 . 81 GLY CA C 45.450 0.40 1
871 . 81 GLY N N 116.590 0.20 1
872 . 82 THR H H 7.700 0.03 1
873 . 82 THR HA H 4.700 0.03 1
874 . 82 THR HB H 3.910 0.03 1
875 . 82 THR HG2 H 1.180 0.03 1
876 . 82 THR C C 172.780 0.40 1
877 . 82 THR CA C 58.300 0.40 1
878 . 82 THR CB C 73.450 0.40 1
879 . 82 THR CG2 C 22.060 0.40 1
880 . 82 THR N N 106.780 0.20 1
881 . 83 ILE H H 9.590 0.03 1
882 . 83 ILE HA H 5.125 0.03 1
883 . 83 ILE HB H 2.250 0.03 1
884 . 83 ILE HG12 H 1.465 0.03 1
885 . 83 ILE HG13 H 1.235 0.03 1
886 . 83 ILE HG2 H 1.290 0.03 1
887 . 83 ILE HD1 H 0.806 0.03 1
888 . 83 ILE C C 175.650 0.40 1
889 . 83 ILE CA C 59.150 0.40 1
890 . 83 ILE CB C 38.750 0.40 1
891 . 83 ILE CG1 C 27.400 0.40 1
892 . 83 ILE CG2 C 18.350 0.40 1
893 . 83 ILE CD1 C 13.100 0.40 1
894 . 83 ILE N N 127.210 0.20 1
895 . 84 ASP H H 9.260 0.03 1
896 . 84 ASP HA H 5.234 0.03 1
897 . 84 ASP HB2 H 2.690 0.03 1
898 . 84 ASP HB3 H 3.368 0.03 1
899 . 84 ASP C C 175.690 0.40 1
900 . 84 ASP CA C 52.690 0.40 1
901 . 84 ASP CB C 41.546 0.40 1
902 . 84 ASP N N 129.580 0.20 1
903 . 85 PHE H H 8.830 0.03 1
904 . 85 PHE HA H 3.495 0.03 1
905 . 85 PHE HB2 H 2.227 0.03 1
906 . 85 PHE HB3 H 2.586 0.03 1
907 . 85 PHE HD1 H 6.713 0.03 1
908 . 85 PHE HD2 H 6.713 0.03 1
909 . 85 PHE HE1 H 7.180 0.03 1
910 . 85 PHE HE2 H 7.180 0.03 1
911 . 85 PHE C C 176.270 0.40 1
912 . 85 PHE CA C 62.250 0.40 1
913 . 85 PHE CB C 38.471 0.40 1
914 . 85 PHE N N 118.700 0.20 1
915 . 86 GLU H H 8.030 0.03 1
916 . 86 GLU HA H 3.670 0.03 1
917 . 86 GLU HB2 H 2.100 0.03 1
918 . 86 GLU HB3 H 2.100 0.03 1
919 . 86 GLU HG2 H 2.332 0.03 1
920 . 86 GLU HG3 H 2.332 0.03 1
921 . 86 GLU C C 180.380 0.40 1
922 . 86 GLU CA C 60.000 0.40 1
923 . 86 GLU CB C 28.717 0.40 1
924 . 86 GLU CG C 36.805 0.40 1
925 . 86 GLU N N 118.390 0.20 1
926 . 87 GLU H H 8.622 0.03 1
927 . 87 GLU HA H 4.110 0.03 1
928 . 87 GLU HB2 H 2.080 0.03 1
929 . 87 GLU HB3 H 2.550 0.03 1
930 . 87 GLU HG2 H 2.480 0.03 1
931 . 87 GLU HG3 H 2.990 0.03 1
932 . 87 GLU C C 178.920 0.40 1
933 . 87 GLU CA C 58.650 0.40 1
934 . 87 GLU CB C 29.600 0.40 1
935 . 87 GLU CG C 36.839 0.40 1
936 . 87 GLU N N 121.269 0.20 1
937 . 88 PHE H H 8.900 0.03 1
938 . 88 PHE HA H 4.005 0.03 1
939 . 88 PHE HB2 H 3.270 0.03 1
940 . 88 PHE HB3 H 3.270 0.03 1
941 . 88 PHE HD1 H 7.103 0.03 1
942 . 88 PHE HD2 H 7.103 0.03 1
943 . 88 PHE HE1 H 7.454 0.03 1
944 . 88 PHE HE2 H 7.454 0.03 1
945 . 88 PHE HZ H 7.358 0.03 1
946 . 88 PHE C C 176.852 0.40 1
947 . 88 PHE CA C 61.500 0.40 1
948 . 88 PHE CB C 40.488 0.40 1
949 . 88 PHE N N 123.100 0.20 1
950 . 89 LEU H H 8.830 0.03 1
951 . 89 LEU HA H 3.655 0.03 1
952 . 89 LEU HB2 H 1.214 0.03 1
953 . 89 LEU HB3 H 1.490 0.03 1
954 . 89 LEU HG H 1.288 0.03 1
955 . 89 LEU HD1 H 0.787 0.03 1
956 . 89 LEU HD2 H 0.787 0.03 1
957 . 89 LEU C C 179.930 0.40 1
958 . 89 LEU CA C 58.600 0.40 1
959 . 89 LEU CB C 41.266 0.40 1
960 . 89 LEU CG C 26.800 0.40 1
961 . 89 LEU CD1 C 25.500 0.40 1
962 . 89 LEU CD2 C 25.200 0.40 1
963 . 89 LEU N N 120.600 0.20 1
964 . 90 THR H H 7.860 0.03 1
965 . 90 THR HA H 3.786 0.03 1
966 . 90 THR HB H 4.378 0.03 1
967 . 90 THR HG2 H 1.246 0.03 1
968 . 90 THR C C 175.886 0.40 1
969 . 90 THR CA C 66.800 0.40 1
970 . 90 THR CB C 68.400 0.40 1
971 . 90 THR CG2 C 21.840 0.40 1
972 . 90 THR N N 116.920 0.20 1
973 . 91 MET H H 7.665 0.03 1
974 . 91 MET HA H 3.970 0.03 1
975 . 91 MET HB2 H 2.050 0.03 1
976 . 91 MET HB3 H 2.220 0.03 1
977 . 91 MET HG2 H 2.270 0.03 1
978 . 91 MET HG3 H 2.520 0.03 1
979 . 91 MET HE H 1.723 0.03 1
980 . 91 MET C C 177.836 0.40 1
981 . 91 MET CA C 59.000 0.40 1
982 . 91 MET CB C 32.520 0.40 1
983 . 91 MET CG C 31.650 0.40 1
984 . 91 MET CE C 17.400 0.40 1
985 . 91 MET N N 122.010 0.20 1
986 . 92 MET H H 8.110 0.03 1
987 . 92 MET HA H 4.312 0.03 1
988 . 92 MET HB2 H 1.876 0.03 1
989 . 92 MET HB3 H 1.940 0.03 1
990 . 92 MET HG2 H 1.950 0.03 1
991 . 92 MET HG3 H 1.950 0.03 1
992 . 92 MET HE H 1.960 0.03 1
993 . 92 MET C C 178.370 0.40 1
994 . 92 MET CA C 56.064 0.40 1
995 . 92 MET CB C 31.730 0.40 1
996 . 92 MET CG C 32.600 0.40 1
997 . 92 MET CE C 16.850 0.40 1
998 . 92 MET N N 115.500 0.20 1
999 . 93 THR H H 7.890 0.03 1
1000 . 93 THR HA H 4.297 0.03 1
1001 . 93 THR HB H 4.335 0.03 1
1002 . 93 THR HG2 H 1.220 0.03 1
1003 . 93 THR C C 175.390 0.40 1
1004 . 93 THR CA C 63.220 0.40 1
1005 . 93 THR CB C 69.800 0.40 1
1006 . 93 THR CG2 C 21.800 0.40 1
1007 . 93 THR N N 110.800 0.20 1
1008 . 94 ALA H H 7.570 0.03 1
1009 . 94 ALA HA H 4.380 0.03 1
1010 . 94 ALA HB H 1.500 0.03 1
1011 . 94 ALA C C 178.035 0.40 1
1012 . 94 ALA CA C 53.460 0.40 1
1013 . 94 ALA CB C 19.350 0.40 1
1014 . 94 ALA N N 123.900 0.20 1
1015 . 95 LYS H H 7.848 0.03 1
1016 . 95 LYS HA H 4.440 0.03 1
1017 . 95 LYS HB2 H 1.815 0.03 1
1018 . 95 LYS HB3 H 1.976 0.03 1
1019 . 95 LYS HG2 H 1.444 0.03 1
1020 . 95 LYS HG3 H 1.444 0.03 1
1021 . 95 LYS HD2 H 1.641 0.03 1
1022 . 95 LYS HD3 H 1.641 0.03 1
1023 . 95 LYS HE2 H 2.890 0.03 1
1024 . 95 LYS HE3 H 2.890 0.03 1
1025 . 95 LYS C C 175.730 0.40 1
1026 . 95 LYS CA C 55.765 0.40 1
1027 . 95 LYS CB C 32.968 0.40 1
1028 . 95 LYS CG C 24.577 0.40 1
1029 . 95 LYS CD C 28.760 0.40 1
1030 . 95 LYS CE C 42.144 0.40 1
1031 . 95 LYS N N 117.721 0.20 1
1032 . 96 MET H H 7.600 0.03 1
1033 . 96 MET HA H 4.257 0.03 1
1034 . 96 MET HB2 H 1.970 0.03 1
1035 . 96 MET HB3 H 2.137 0.03 1
1036 . 96 MET HG2 H 2.555 0.03 1
1037 . 96 MET HG3 H 2.555 0.03 1
1038 . 96 MET HE H 2.055 0.03 1
1039 . 96 MET CA C 57.328 0.40 1
1040 . 96 MET CB C 34.100 0.40 1
1041 . 96 MET CG C 32.720 0.40 1
1042 . 96 MET CE C 17.200 0.40 1
1043 . 96 MET N N 125.770 0.20 1
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