data_16945
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
solution structure of Ca-free chicken parvalbumin 3 (CPV3)
;
_BMRB_accession_number 16945
_BMRB_flat_file_name bmr16945.str
_Entry_type original
_Submission_date 2010-05-23
_Accession_date 2010-05-23
_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 Henzl Michael T .
2 Tanner John J. .
3 Tan Anmin . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 645
"13C chemical shifts" 431
"15N chemical shifts" 120
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-05-05 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
16955 'calcium-bound CPV3'
stop_
_Original_release_date 2011-05-05
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution structures of chicken parvalbumin 3 in the Ca(2+)-free and Ca(2+)-bound states.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 21287610
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Henzl Michael T. .
2 Tanner John J. .
3 Tan Anmin . .
stop_
_Journal_abbreviation Proteins
_Journal_name_full Proteins
_Journal_volume 79
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 752
_Page_last 764
_Year 2011
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'chicken parvalbumin 3'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
CPV3 $ca-free_CPV3
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_ca-free_CPV3
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common ca-free_CPV3
_Molecular_mass 11972.382
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 108
_Mol_residue_sequence
;
SLTDILSPSDIAAALRDCQA
PDSFSPKKFFQISGMSKKSS
SQLKEIFRILDNDQSGFIEE
DELKYFLQRFESGARVLTAS
ETKTFLAAADHDGDGKIGAE
EFQEMVQS
;
loop_
_Residue_seq_code
_Residue_label
1 SER 2 LEU 3 THR 4 ASP 5 ILE
6 LEU 7 SER 8 PRO 9 SER 10 ASP
11 ILE 12 ALA 13 ALA 14 ALA 15 LEU
16 ARG 17 ASP 18 CYS 19 GLN 20 ALA
21 PRO 22 ASP 23 SER 24 PHE 25 SER
26 PRO 27 LYS 28 LYS 29 PHE 30 PHE
31 GLN 32 ILE 33 SER 34 GLY 35 MET
36 SER 37 LYS 38 LYS 39 SER 40 SER
41 SER 42 GLN 43 LEU 44 LYS 45 GLU
46 ILE 47 PHE 48 ARG 49 ILE 50 LEU
51 ASP 52 ASN 53 ASP 54 GLN 55 SER
56 GLY 57 PHE 58 ILE 59 GLU 60 GLU
61 ASP 62 GLU 63 LEU 64 LYS 65 TYR
66 PHE 67 LEU 68 GLN 69 ARG 70 PHE
71 GLU 72 SER 73 GLY 74 ALA 75 ARG
76 VAL 77 LEU 78 THR 79 ALA 80 SER
81 GLU 82 THR 83 LYS 84 THR 85 PHE
86 LEU 87 ALA 88 ALA 89 ALA 90 ASP
91 HIS 92 ASP 93 GLY 94 ASP 95 GLY
96 LYS 97 ILE 98 GLY 99 ALA 100 GLU
101 GLU 102 PHE 103 GLN 104 GLU 105 MET
106 VAL 107 GLN 108 SER
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-08-12
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 16955 ca_bound_CPV3 100.00 108 100.00 100.00 8.41e-70
PDB 2KYC "Solution Structure Of Ca-Free Chicken Parvalbumin 3 (Cpv3)" 100.00 108 100.00 100.00 8.41e-70
PDB 2KYF "Solution Structure Of Calcium-Bound Cpv3" 100.00 108 100.00 100.00 8.41e-70
GB AAA17518 "parvalbumin 3 [Gallus gallus]" 100.00 109 99.07 99.07 4.27e-69
GB EOB00975 "Parvalbumin, thymic CPV3, partial [Anas platyrhynchos]" 92.59 101 98.00 99.00 1.10e-62
GB KFO11064 "Parvalbumin, thymic CPV3 [Balearica regulorum gibbericeps]" 100.00 109 97.22 97.22 2.58e-67
GB KFO59073 "Parvalbumin, thymic CPV3 [Corvus brachyrhynchos]" 100.00 109 97.22 98.15 4.45e-68
GB KFO79938 "Parvalbumin, thymic CPV3 [Cuculus canorus]" 100.00 109 99.07 99.07 4.27e-69
REF NP_989753 "parvalbumin, thymic CPV3 [Gallus gallus]" 100.00 109 99.07 99.07 4.27e-69
REF XP_002197013 "PREDICTED: parvalbumin, thymic CPV3 [Taeniopygia guttata]" 100.00 109 97.22 98.15 4.45e-68
REF XP_003210592 "PREDICTED: parvalbumin, thymic CPV3 [Meleagris gallopavo]" 100.00 109 99.07 99.07 4.27e-69
REF XP_005020103 "PREDICTED: parvalbumin, thymic CPV3 [Anas platyrhynchos]" 100.00 128 98.15 99.07 1.30e-68
REF XP_005145344 "PREDICTED: parvalbumin, thymic CPV3 [Melopsittacus undulatus]" 100.00 109 97.22 99.07 2.53e-68
SP P43305 "RecName: Full=Parvalbumin, thymic CPV3; AltName: Full=Parvalbumin-3" 100.00 109 99.07 99.07 4.27e-69
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$ca-free_CPV3 Chicken 9031 Eukaryota Metazoa Gallus gallus
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
$ca-free_CPV3 'recombinant technology' . Escherichia coli . pET11
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '0.15 M NaCl, 0.01 M Mes, pH 6.0, 0.1% sodium azide, 10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ca-free_CPV3 3.0 mM '[U-98% 13C; U-98% 15N]'
'sodium chloride' 150 mM 'natural abundance'
MES 10 mM 'natural abundance'
D2O 10 % 'natural abundance'
'sodium azide' 0.1 % 'natural abundance'
H2O 90 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Inova
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_CBCA(CO)NH_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCACB_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HNCO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HCACO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCACO'
_Sample_label $sample_1
save_
save_3D_C(CO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_H(CCO)NH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_HBCBCGCDHD_11
_Saveframe_category NMR_applied_experiment
_Experiment_name HBCBCGCDHD
_Sample_label $sample_1
save_
save_HBCBCGCDCEHE_12
_Saveframe_category NMR_applied_experiment
_Experiment_name HBCBCGCDCEHE
_Sample_label $sample_1
save_
save_3D_1H-15N_TOCSY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.165 . M
pH 6.0 . pH
pressure 1 . atm
temperature 293 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
_Reference_correction_type
_Correction_value
DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 . .
DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 temperature 0.052
DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 . .
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D CBCA(CO)NH'
'3D HNCACB'
'3D HNCA'
'3D HN(CO)CA'
'3D HNCO'
'3D HCACO'
'3D C(CO)NH'
'3D HBHA(CO)NH'
'3D H(CCO)NH'
'3D HCCH-TOCSY'
HBCBCGCDHD
HBCBCGCDCEHE
'3D 1H-15N TOCSY'
'3D 1H-13C NOESY'
'2D 1H-15N HSQC'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name CPV3
_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 1 SER HA H 4.770 0.020 1
2 1 1 SER HB2 H 3.838 0.020 2
3 1 1 SER HB3 H 3.838 0.020 2
4 1 1 SER C C 175.582 0.400 1
5 1 1 SER CA C 56.828 0.400 1
6 1 1 SER CB C 65.209 0.400 1
7 2 2 LEU H H 9.174 0.020 1
8 2 2 LEU HA H 3.963 0.020 1
9 2 2 LEU HB2 H 1.756 0.020 2
10 2 2 LEU HB3 H 1.496 0.020 2
11 2 2 LEU HD1 H 0.370 0.020 1
12 2 2 LEU HD2 H 0.700 0.020 1
13 2 2 LEU HG H 1.600 0.020 1
14 2 2 LEU C C 178.800 0.400 1
15 2 2 LEU CA C 59.040 0.400 1
16 2 2 LEU CB C 41.763 0.400 1
17 2 2 LEU CD1 C 24.400 0.400 1
18 2 2 LEU CD2 C 25.100 0.400 1
19 2 2 LEU CG C 27.170 0.400 1
20 2 2 LEU N N 124.225 0.400 1
21 3 3 THR H H 7.747 0.020 1
22 3 3 THR HA H 4.776 0.020 1
23 3 3 THR HB H 4.534 0.020 1
24 3 3 THR HG2 H 1.240 0.020 1
25 3 3 THR C C 174.700 0.400 1
26 3 3 THR CA C 63.011 0.400 1
27 3 3 THR CB C 67.878 0.400 1
28 3 3 THR CG2 C 22.350 0.400 1
29 3 3 THR N N 106.202 0.400 1
30 4 4 ASP H H 7.525 0.020 1
31 4 4 ASP HA H 4.728 0.020 1
32 4 4 ASP HB2 H 2.800 0.020 2
33 4 4 ASP HB3 H 2.800 0.020 2
34 4 4 ASP C C 176.299 0.400 1
35 4 4 ASP CA C 55.723 0.400 1
36 4 4 ASP CB C 41.636 0.400 1
37 4 4 ASP N N 118.485 0.400 1
38 5 5 ILE H H 7.403 0.020 1
39 5 5 ILE HA H 3.983 0.020 1
40 5 5 ILE HB H 1.747 0.020 1
41 5 5 ILE HD1 H 0.860 0.020 1
42 5 5 ILE HG12 H 1.580 0.020 2
43 5 5 ILE HG13 H 1.740 0.020 2
44 5 5 ILE HG2 H 0.940 0.020 1
45 5 5 ILE C C 174.500 0.400 1
46 5 5 ILE CA C 63.278 0.400 1
47 5 5 ILE CB C 41.522 0.400 1
48 5 5 ILE CD1 C 14.330 0.400 1
49 5 5 ILE CG1 C 27.870 0.400 1
50 5 5 ILE CG2 C 17.960 0.400 1
51 5 5 ILE N N 119.215 0.400 1
52 6 6 LEU H H 8.084 0.020 1
53 6 6 LEU HA H 4.660 0.020 1
54 6 6 LEU HB2 H 1.770 0.020 2
55 6 6 LEU HB3 H 1.570 0.020 2
56 6 6 LEU HD1 H 1.119 0.020 1
57 6 6 LEU HD2 H 0.860 0.020 1
58 6 6 LEU HG H 1.770 0.020 1
59 6 6 LEU C C 175.415 0.400 1
60 6 6 LEU CA C 51.954 0.400 1
61 6 6 LEU CB C 43.429 0.400 1
62 6 6 LEU CD1 C 26.300 0.400 1
63 6 6 LEU CD2 C 22.300 0.400 1
64 6 6 LEU CG C 26.390 0.400 1
65 6 6 LEU N N 117.407 0.400 1
66 7 7 SER H H 8.683 0.020 1
67 7 7 SER HA H 4.893 0.020 1
68 7 7 SER HB2 H 4.050 0.020 2
69 7 7 SER HB3 H 3.890 0.020 2
70 7 7 SER CA C 55.070 0.400 1
71 7 7 SER CB C 63.690 0.400 1
72 7 7 SER N N 115.000 0.400 1
73 8 8 PRO HA H 4.230 0.020 1
74 8 8 PRO HB2 H 2.468 0.020 2
75 8 8 PRO HB3 H 2.084 0.020 2
76 8 8 PRO HD2 H 4.057 0.020 2
77 8 8 PRO HD3 H 4.057 0.020 2
78 8 8 PRO HG2 H 2.306 0.020 2
79 8 8 PRO HG3 H 2.306 0.020 2
80 8 8 PRO C C 179.306 0.400 1
81 8 8 PRO CA C 65.570 0.400 1
82 8 8 PRO CB C 32.320 0.400 1
83 8 8 PRO CD C 51.260 0.400 1
84 8 8 PRO CG C 27.760 0.400 1
85 9 9 SER H H 8.181 0.020 1
86 9 9 SER HA H 4.254 0.020 1
87 9 9 SER HB2 H 3.831 0.020 2
88 9 9 SER HB3 H 3.831 0.020 2
89 9 9 SER C C 177.153 0.400 1
90 9 9 SER CA C 61.184 0.400 1
91 9 9 SER CB C 62.275 0.400 1
92 9 9 SER N N 112.985 0.400 1
93 10 10 ASP H H 7.339 0.020 1
94 10 10 ASP HA H 4.475 0.020 1
95 10 10 ASP HB2 H 3.091 0.020 2
96 10 10 ASP HB3 H 2.802 0.020 2
97 10 10 ASP C C 178.369 0.400 1
98 10 10 ASP CA C 57.114 0.400 1
99 10 10 ASP CB C 39.635 0.400 1
100 10 10 ASP N N 125.276 0.400 1
101 11 11 ILE H H 8.032 0.020 1
102 11 11 ILE HA H 3.140 0.020 1
103 11 11 ILE HB H 1.897 0.020 1
104 11 11 ILE HD1 H 0.930 0.020 1
105 11 11 ILE HG12 H 1.840 0.020 2
106 11 11 ILE HG13 H 1.840 0.020 2
107 11 11 ILE HG2 H 1.019 0.020 1
108 11 11 ILE C C 177.183 0.400 1
109 11 11 ILE CA C 66.343 0.400 1
110 11 11 ILE CB C 38.585 0.400 1
111 11 11 ILE CD1 C 14.290 0.400 1
112 11 11 ILE CG1 C 29.330 0.400 1
113 11 11 ILE CG2 C 17.980 0.400 1
114 11 11 ILE N N 120.570 0.400 1
115 12 12 ALA H H 8.069 0.020 1
116 12 12 ALA HA H 4.007 0.020 1
117 12 12 ALA HB H 1.454 0.020 1
118 12 12 ALA C C 180.801 0.400 1
119 12 12 ALA CA C 55.325 0.400 1
120 12 12 ALA CB C 17.932 0.400 1
121 12 12 ALA N N 119.732 0.400 1
122 13 13 ALA H H 7.765 0.020 1
123 13 13 ALA HA H 3.964 0.020 1
124 13 13 ALA HB H 1.415 0.020 1
125 13 13 ALA C C 180.178 0.400 1
126 13 13 ALA CA C 55.128 0.400 1
127 13 13 ALA CB C 17.943 0.400 1
128 13 13 ALA N N 120.773 0.400 1
129 14 14 ALA H H 8.119 0.020 1
130 14 14 ALA HA H 3.682 0.020 1
131 14 14 ALA HB H 0.701 0.020 1
132 14 14 ALA C C 180.140 0.400 1
133 14 14 ALA CA C 55.092 0.400 1
134 14 14 ALA CB C 17.915 0.400 1
135 14 14 ALA N N 124.712 0.400 1
136 15 15 LEU H H 8.316 0.020 1
137 15 15 LEU HA H 4.228 0.020 1
138 15 15 LEU HB2 H 1.904 0.020 2
139 15 15 LEU HB3 H 1.505 0.020 2
140 15 15 LEU HD1 H 0.923 0.020 1
141 15 15 LEU HD2 H 1.005 0.020 1
142 15 15 LEU HG H 1.851 0.020 1
143 15 15 LEU C C 180.255 0.400 1
144 15 15 LEU CA C 57.452 0.400 1
145 15 15 LEU CB C 41.706 0.400 1
146 15 15 LEU CD1 C 27.340 0.400 1
147 15 15 LEU CD2 C 24.840 0.400 1
148 15 15 LEU CG C 27.700 0.400 1
149 15 15 LEU N N 118.960 0.400 1
150 16 16 ARG H H 8.268 0.020 1
151 16 16 ARG HA H 4.065 0.020 1
152 16 16 ARG HB2 H 1.873 0.020 2
153 16 16 ARG HB3 H 1.873 0.020 2
154 16 16 ARG HD2 H 3.199 0.020 2
155 16 16 ARG HD3 H 3.199 0.020 2
156 16 16 ARG HG2 H 1.740 0.020 2
157 16 16 ARG HG3 H 1.600 0.020 2
158 16 16 ARG HH11 H 7.340 0.020 2
159 16 16 ARG HH12 H 7.340 0.020 2
160 16 16 ARG HH21 H 7.180 0.020 2
161 16 16 ARG HH22 H 7.180 0.020 2
162 16 16 ARG C C 179.354 0.400 1
163 16 16 ARG CA C 59.348 0.400 1
164 16 16 ARG CB C 30.156 0.400 1
165 16 16 ARG CD C 43.480 0.400 1
166 16 16 ARG CG C 27.620 0.400 1
167 16 16 ARG N N 120.865 0.400 1
168 16 16 ARG NH1 N 124.000 0.400 1
169 16 16 ARG NH2 N 124.000 0.400 1
170 17 17 ASP H H 7.584 0.020 1
171 17 17 ASP HA H 4.420 0.020 1
172 17 17 ASP HB2 H 2.668 0.020 2
173 17 17 ASP HB3 H 2.540 0.020 2
174 17 17 ASP C C 176.000 0.400 1
175 17 17 ASP CA C 56.921 0.400 1
176 17 17 ASP CB C 43.237 0.400 1
177 17 17 ASP N N 117.296 0.400 1
178 18 18 CYS H H 7.294 0.020 1
179 18 18 CYS HA H 5.708 0.020 1
180 18 18 CYS HB2 H 3.192 0.020 2
181 18 18 CYS HB3 H 2.926 0.020 2
182 18 18 CYS C C 175.026 0.400 1
183 18 18 CYS CA C 55.109 0.400 1
184 18 18 CYS CB C 27.843 0.400 1
185 18 18 CYS N N 110.233 0.400 1
186 19 19 GLN H H 7.107 0.020 1
187 19 19 GLN HA H 4.126 0.020 1
188 19 19 GLN HB2 H 2.271 0.020 2
189 19 19 GLN HB3 H 2.089 0.020 2
190 19 19 GLN HE21 H 7.577 0.020 2
191 19 19 GLN HE22 H 6.846 0.020 2
192 19 19 GLN HG2 H 2.475 0.020 2
193 19 19 GLN HG3 H 2.475 0.020 2
194 19 19 GLN C C 176.654 0.400 1
195 19 19 GLN CA C 59.450 0.400 1
196 19 19 GLN CB C 29.222 0.400 1
197 19 19 GLN CG C 33.770 0.400 1
198 19 19 GLN N N 122.526 0.400 1
199 19 19 GLN NE2 N 111.500 0.400 1
200 20 20 ALA H H 8.313 0.020 1
201 20 20 ALA HA H 4.630 0.020 1
202 20 20 ALA HB H 1.290 0.020 1
203 20 20 ALA C C 176.200 0.400 1
204 20 20 ALA CA C 50.166 0.400 1
205 20 20 ALA CB C 17.792 0.400 1
206 20 20 ALA N N 120.939 0.400 1
207 21 21 PRO HA H 4.018 0.020 1
208 21 21 PRO HB2 H 2.188 0.020 2
209 21 21 PRO HB3 H 1.868 0.020 2
210 21 21 PRO HD2 H 3.611 0.020 2
211 21 21 PRO HD3 H 3.611 0.020 2
212 21 21 PRO HG2 H 1.980 0.020 2
213 21 21 PRO HG3 H 1.980 0.020 2
214 21 21 PRO C C 176.300 0.400 1
215 21 21 PRO CA C 64.474 0.400 1
216 21 21 PRO CB C 31.544 0.400 1
217 21 21 PRO CD C 50.360 0.400 1
218 21 21 PRO CG C 28.060 0.400 1
219 22 22 ASP H H 7.306 0.020 1
220 22 22 ASP HA H 4.444 0.020 1
221 22 22 ASP HB2 H 2.926 0.020 2
222 22 22 ASP HB3 H 2.926 0.020 2
223 22 22 ASP C C 175.251 0.400 1
224 22 22 ASP CA C 58.864 0.400 1
225 22 22 ASP CB C 38.430 0.400 1
226 22 22 ASP N N 115.959 0.400 1
227 23 23 SER H H 7.731 0.020 1
228 23 23 SER HA H 4.496 0.020 1
229 23 23 SER HB2 H 4.138 0.020 2
230 23 23 SER HB3 H 3.580 0.020 2
231 23 23 SER C C 175.521 0.400 1
232 23 23 SER CA C 59.161 0.400 1
233 23 23 SER CB C 65.106 0.400 1
234 23 23 SER N N 112.120 0.400 1
235 24 24 PHE H H 9.222 0.020 1
236 24 24 PHE HA H 4.395 0.020 1
237 24 24 PHE HB2 H 2.850 0.020 2
238 24 24 PHE HB3 H 2.850 0.020 2
239 24 24 PHE HD1 H 7.160 0.020 1
240 24 24 PHE HD2 H 7.160 0.020 1
241 24 24 PHE HE1 H 6.320 0.020 1
242 24 24 PHE HE2 H 6.320 0.020 1
243 24 24 PHE C C 174.380 0.400 1
244 24 24 PHE CA C 59.334 0.400 1
245 24 24 PHE CB C 40.205 0.400 1
246 24 24 PHE N N 125.003 0.400 1
247 25 25 SER H H 7.969 0.020 1
248 25 25 SER HA H 4.490 0.020 1
249 25 25 SER HB2 H 3.630 0.020 2
250 25 25 SER HB3 H 3.490 0.020 2
251 25 25 SER C C 172.355 0.400 1
252 25 25 SER CA C 53.247 0.400 1
253 25 25 SER CB C 63.930 0.400 1
254 25 25 SER N N 123.085 0.400 1
255 26 26 PRO HA H 2.683 0.020 1
256 26 26 PRO HB2 H 1.436 0.020 2
257 26 26 PRO HB3 H 1.214 0.020 2
258 26 26 PRO HD2 H 3.141 0.020 2
259 26 26 PRO HD3 H 3.141 0.020 2
260 26 26 PRO HG2 H 1.704 0.020 2
261 26 26 PRO HG3 H 1.704 0.020 2
262 26 26 PRO C C 175.264 0.400 1
263 26 26 PRO CA C 65.260 0.400 1
264 26 26 PRO CB C 31.368 0.400 1
265 26 26 PRO CD C 50.060 0.400 1
266 26 26 PRO CG C 26.800 0.400 1
267 27 27 LYS H H 7.790 0.020 1
268 27 27 LYS HA H 3.767 0.020 1
269 27 27 LYS HB2 H 1.650 0.020 2
270 27 27 LYS HB3 H 1.650 0.020 2
271 27 27 LYS HD2 H 1.450 0.020 2
272 27 27 LYS HD3 H 1.450 0.020 2
273 27 27 LYS HE2 H 2.960 0.020 2
274 27 27 LYS HE3 H 2.960 0.020 2
275 27 27 LYS HG2 H 1.330 0.020 2
276 27 27 LYS HG3 H 1.330 0.020 2
277 27 27 LYS C C 179.244 0.400 1
278 27 27 LYS CA C 59.772 0.400 1
279 27 27 LYS CB C 31.633 0.400 1
280 27 27 LYS CD C 28.880 0.400 1
281 27 27 LYS CE C 42.100 0.400 1
282 27 27 LYS CG C 25.000 0.400 1
283 27 27 LYS N N 113.095 0.400 1
284 28 28 LYS H H 6.920 0.020 1
285 28 28 LYS HA H 3.760 0.020 1
286 28 28 LYS HB2 H 1.652 0.020 2
287 28 28 LYS HB3 H 1.652 0.020 2
288 28 28 LYS HD2 H 1.431 0.020 2
289 28 28 LYS HD3 H 1.431 0.020 2
290 28 28 LYS HE2 H 2.956 0.020 2
291 28 28 LYS HE3 H 2.956 0.020 2
292 28 28 LYS HG2 H 1.330 0.020 2
293 28 28 LYS HG3 H 1.330 0.020 2
294 28 28 LYS C C 177.975 0.400 1
295 28 28 LYS CA C 59.202 0.400 1
296 28 28 LYS CB C 32.042 0.400 1
297 28 28 LYS CD C 28.900 0.400 1
298 28 28 LYS CE C 44.300 0.400 1
299 28 28 LYS CG C 28.830 0.400 1
300 28 28 LYS N N 118.402 0.400 1
301 29 29 PHE H H 7.744 0.020 1
302 29 29 PHE HA H 3.930 0.020 1
303 29 29 PHE HB2 H 2.710 0.020 2
304 29 29 PHE HB3 H 2.620 0.020 2
305 29 29 PHE HD1 H 7.110 0.020 1
306 29 29 PHE HD2 H 7.110 0.020 1
307 29 29 PHE HE1 H 6.320 0.020 1
308 29 29 PHE HE2 H 6.320 0.020 1
309 29 29 PHE C C 180.600 0.400 1
310 29 29 PHE CA C 62.140 0.400 1
311 29 29 PHE CB C 39.830 0.400 1
312 29 29 PHE N N 120.017 0.400 1
313 30 30 PHE H H 8.970 0.020 1
314 30 30 PHE HA H 4.589 0.020 1
315 30 30 PHE HB2 H 3.360 0.020 2
316 30 30 PHE HB3 H 3.270 0.020 2
317 30 30 PHE HD1 H 7.546 0.020 1
318 30 30 PHE HD2 H 7.546 0.020 1
319 30 30 PHE HE1 H 7.158 0.020 1
320 30 30 PHE HE2 H 7.158 0.020 1
321 30 30 PHE C C 177.300 0.400 1
322 30 30 PHE CA C 58.650 0.400 1
323 30 30 PHE CB C 37.120 0.400 1
324 30 30 PHE N N 119.745 0.400 1
325 31 31 GLN H H 7.928 0.020 1
326 31 31 GLN HA H 4.239 0.020 1
327 31 31 GLN HB2 H 2.212 0.020 2
328 31 31 GLN HB3 H 2.212 0.020 2
329 31 31 GLN HE21 H 7.477 0.020 2
330 31 31 GLN HE22 H 6.757 0.020 2
331 31 31 GLN HG2 H 2.487 0.020 2
332 31 31 GLN HG3 H 2.487 0.020 2
333 31 31 GLN C C 179.600 0.400 1
334 31 31 GLN CA C 58.650 0.400 1
335 31 31 GLN CB C 28.660 0.400 1
336 31 31 GLN CG C 33.330 0.400 1
337 31 31 GLN N N 119.441 0.400 1
338 31 31 GLN NE2 N 111.700 0.400 1
339 32 32 ILE H H 8.779 0.020 1
340 32 32 ILE HA H 3.514 0.020 1
341 32 32 ILE HB H 1.331 0.020 1
342 32 32 ILE HD1 H 0.719 0.020 1
343 32 32 ILE HG12 H 1.791 0.020 2
344 32 32 ILE HG13 H 0.967 0.020 2
345 32 32 ILE HG2 H 0.680 0.020 1
346 32 32 ILE C C 177.700 0.400 1
347 32 32 ILE CA C 65.280 0.400 1
348 32 32 ILE CB C 38.760 0.400 1
349 32 32 ILE CD1 C 13.880 0.400 1
350 32 32 ILE CG1 C 28.600 0.400 1
351 32 32 ILE CG2 C 17.090 0.400 1
352 32 32 ILE N N 121.500 0.400 1
353 33 33 SER H H 7.895 0.020 1
354 33 33 SER HA H 3.505 0.020 1
355 33 33 SER HB2 H 2.893 0.020 2
356 33 33 SER HB3 H 2.893 0.020 2
357 33 33 SER C C 173.800 0.400 1
358 33 33 SER CA C 60.900 0.400 1
359 33 33 SER CB C 63.500 0.400 1
360 33 33 SER N N 108.856 0.400 1
361 34 34 GLY H H 7.156 0.020 1
362 34 34 GLY HA2 H 4.323 0.020 2
363 34 34 GLY HA3 H 3.937 0.020 2
364 34 34 GLY C C 175.453 0.400 1
365 34 34 GLY CA C 45.295 0.400 1
366 34 34 GLY N N 107.187 0.400 1
367 35 35 MET H H 8.069 0.020 1
368 35 35 MET HA H 3.671 0.020 1
369 35 35 MET HB2 H 2.140 0.020 2
370 35 35 MET HB3 H 2.060 0.020 2
371 35 35 MET HE H 2.338 0.020 1
372 35 35 MET HG2 H 3.001 0.020 2
373 35 35 MET HG3 H 2.400 0.020 2
374 35 35 MET C C 177.068 0.400 1
375 35 35 MET CA C 60.354 0.400 1
376 35 35 MET CB C 34.750 0.400 1
377 35 35 MET CE C 17.570 0.400 1
378 35 35 MET CG C 34.600 0.400 1
379 35 35 MET N N 120.977 0.400 1
380 36 36 SER H H 7.910 0.020 1
381 36 36 SER HA H 4.005 0.020 1
382 36 36 SER HB2 H 3.677 0.020 2
383 36 36 SER HB3 H 3.677 0.020 2
384 36 36 SER C C 174.700 0.400 1
385 36 36 SER CA C 60.930 0.400 1
386 36 36 SER CB C 63.440 0.400 1
387 36 36 SER N N 108.977 0.400 1
388 37 37 LYS H H 6.991 0.020 1
389 37 37 LYS HA H 4.560 0.020 1
390 37 37 LYS HB2 H 2.056 0.020 2
391 37 37 LYS HB3 H 1.697 0.020 2
392 37 37 LYS HD2 H 1.670 0.020 2
393 37 37 LYS HD3 H 1.670 0.020 2
394 37 37 LYS HE2 H 2.970 0.020 2
395 37 37 LYS HE3 H 2.970 0.020 2
396 37 37 LYS HG2 H 1.402 0.020 2
397 37 37 LYS HG3 H 1.402 0.020 2
398 37 37 LYS C C 176.900 0.400 1
399 37 37 LYS CA C 55.266 0.400 1
400 37 37 LYS CB C 32.983 0.400 1
401 37 37 LYS CD C 28.770 0.400 1
402 37 37 LYS CE C 42.170 0.400 1
403 37 37 LYS CG C 24.700 0.400 1
404 37 37 LYS N N 118.238 0.400 1
405 38 38 LYS H H 7.339 0.020 1
406 38 38 LYS HA H 4.497 0.020 1
407 38 38 LYS HB2 H 1.959 0.020 2
408 38 38 LYS HB3 H 1.959 0.020 2
409 38 38 LYS HD2 H 1.598 0.020 2
410 38 38 LYS HD3 H 1.598 0.020 2
411 38 38 LYS HE2 H 2.990 0.020 2
412 38 38 LYS HE3 H 2.818 0.020 2
413 38 38 LYS HG2 H 1.069 0.020 2
414 38 38 LYS HG3 H 1.069 0.020 2
415 38 38 LYS C C 175.600 0.400 1
416 38 38 LYS CA C 53.683 0.400 1
417 38 38 LYS CB C 31.421 0.400 1
418 38 38 LYS CD C 26.910 0.400 1
419 38 38 LYS CE C 42.610 0.400 1
420 38 38 LYS CG C 24.350 0.400 1
421 38 38 LYS N N 118.443 0.400 1
422 39 39 SER H H 8.844 0.020 1
423 39 39 SER HA H 4.452 0.020 1
424 39 39 SER HB2 H 3.979 0.020 2
425 39 39 SER HB3 H 3.979 0.020 2
426 39 39 SER C C 175.060 0.400 1
427 39 39 SER CA C 57.117 0.400 1
428 39 39 SER CB C 65.753 0.400 1
429 39 39 SER N N 115.811 0.400 1
430 40 40 SER H H 9.046 0.020 1
431 40 40 SER HA H 3.920 0.020 1
432 40 40 SER HB2 H 3.920 0.020 2
433 40 40 SER HB3 H 3.920 0.020 2
434 40 40 SER C C 176.900 0.400 1
435 40 40 SER CA C 62.348 0.400 1
436 40 40 SER CB C 62.300 0.400 1
437 40 40 SER N N 115.790 0.400 1
438 41 41 SER H H 8.420 0.020 1
439 41 41 SER HA H 3.870 0.020 1
440 41 41 SER HB2 H 3.870 0.020 2
441 41 41 SER HB3 H 3.870 0.020 2
442 41 41 SER C C 177.600 0.400 1
443 41 41 SER CA C 62.080 0.400 1
444 41 41 SER CB C 62.100 0.400 1
445 41 41 SER N N 115.800 0.400 1
446 42 42 GLN H H 7.690 0.020 1
447 42 42 GLN HA H 4.206 0.020 1
448 42 42 GLN HB2 H 2.520 0.020 2
449 42 42 GLN HB3 H 1.730 0.020 2
450 42 42 GLN HE21 H 7.856 0.020 2
451 42 42 GLN HE22 H 7.085 0.020 2
452 42 42 GLN HG2 H 2.380 0.020 2
453 42 42 GLN HG3 H 2.530 0.020 2
454 42 42 GLN C C 178.826 0.400 1
455 42 42 GLN CA C 59.080 0.400 1
456 42 42 GLN CB C 29.480 0.400 1
457 42 42 GLN CG C 35.090 0.400 1
458 42 42 GLN N N 122.735 0.400 1
459 42 42 GLN NE2 N 113.600 0.400 1
460 43 43 LEU H H 8.737 0.020 1
461 43 43 LEU HA H 4.177 0.020 1
462 43 43 LEU HB2 H 2.056 0.020 2
463 43 43 LEU HB3 H 1.260 0.020 2
464 43 43 LEU HD1 H 0.716 0.020 1
465 43 43 LEU HD2 H 0.876 0.020 1
466 43 43 LEU HG H 1.810 0.020 1
467 43 43 LEU C C 179.300 0.400 1
468 43 43 LEU CA C 58.039 0.400 1
469 43 43 LEU CB C 41.692 0.400 1
470 43 43 LEU CD1 C 26.200 0.400 1
471 43 43 LEU CD2 C 23.030 0.400 1
472 43 43 LEU CG C 26.700 0.400 1
473 43 43 LEU N N 118.861 0.400 1
474 44 44 LYS H H 8.177 0.020 1
475 44 44 LYS HA H 4.118 0.020 1
476 44 44 LYS HB2 H 1.930 0.020 2
477 44 44 LYS HB3 H 1.930 0.020 2
478 44 44 LYS HD2 H 1.602 0.020 2
479 44 44 LYS HD3 H 1.602 0.020 2
480 44 44 LYS HE2 H 2.825 0.020 2
481 44 44 LYS HE3 H 2.825 0.020 2
482 44 44 LYS HG2 H 1.370 0.020 2
483 44 44 LYS HG3 H 1.370 0.020 2
484 44 44 LYS C C 178.933 0.400 1
485 44 44 LYS CA C 59.685 0.400 1
486 44 44 LYS CB C 31.953 0.400 1
487 44 44 LYS CD C 29.030 0.400 1
488 44 44 LYS CE C 42.050 0.400 1
489 44 44 LYS CG C 25.800 0.400 1
490 44 44 LYS N N 120.464 0.400 1
491 45 45 GLU H H 7.458 0.020 1
492 45 45 GLU HA H 4.124 0.020 1
493 45 45 GLU HB2 H 2.245 0.020 2
494 45 45 GLU HB3 H 2.075 0.020 2
495 45 45 GLU HG2 H 2.347 0.020 2
496 45 45 GLU HG3 H 2.347 0.020 2
497 45 45 GLU C C 179.155 0.400 1
498 45 45 GLU CA C 59.399 0.400 1
499 45 45 GLU CB C 28.950 0.400 1
500 45 45 GLU CG C 35.860 0.400 1
501 45 45 GLU N N 119.739 0.400 1
502 46 46 ILE H H 7.894 0.020 1
503 46 46 ILE HA H 3.516 0.020 1
504 46 46 ILE HB H 2.250 0.020 1
505 46 46 ILE HD1 H 1.020 0.020 1
506 46 46 ILE HG12 H 2.130 0.020 2
507 46 46 ILE HG13 H 2.130 0.020 2
508 46 46 ILE HG2 H 1.030 0.020 1
509 46 46 ILE C C 177.100 0.400 1
510 46 46 ILE CA C 65.920 0.400 1
511 46 46 ILE CB C 37.870 0.400 1
512 46 46 ILE CD1 C 13.990 0.400 1
513 46 46 ILE CG1 C 29.330 0.400 1
514 46 46 ILE CG2 C 16.560 0.400 1
515 46 46 ILE N N 119.130 0.400 1
516 47 47 PHE H H 8.731 0.020 1
517 47 47 PHE HA H 3.130 0.020 1
518 47 47 PHE HB2 H 2.890 0.020 2
519 47 47 PHE HB3 H 2.890 0.020 2
520 47 47 PHE HD1 H 6.550 0.020 1
521 47 47 PHE HD2 H 6.550 0.020 1
522 47 47 PHE HE1 H 6.510 0.020 1
523 47 47 PHE HE2 H 6.510 0.020 1
524 47 47 PHE C C 175.700 0.400 1
525 47 47 PHE CA C 62.950 0.400 1
526 47 47 PHE CB C 38.560 0.400 1
527 47 47 PHE N N 121.067 0.400 1
528 48 48 ARG H H 7.854 0.020 1
529 48 48 ARG HA H 3.891 0.020 1
530 48 48 ARG HB2 H 1.924 0.020 2
531 48 48 ARG HB3 H 1.924 0.020 2
532 48 48 ARG HD2 H 3.188 0.020 2
533 48 48 ARG HD3 H 3.188 0.020 2
534 48 48 ARG HG2 H 1.663 0.020 2
535 48 48 ARG HG3 H 1.663 0.020 2
536 48 48 ARG HH11 H 7.560 0.020 2
537 48 48 ARG HH12 H 7.560 0.020 2
538 48 48 ARG HH21 H 7.395 0.020 2
539 48 48 ARG HH22 H 7.395 0.020 2
540 48 48 ARG C C 178.400 0.400 1
541 48 48 ARG CA C 59.310 0.400 1
542 48 48 ARG CB C 30.310 0.400 1
543 48 48 ARG CD C 43.580 0.400 1
544 48 48 ARG CG C 27.850 0.400 1
545 48 48 ARG N N 115.474 0.400 1
546 48 48 ARG NH1 N 124.300 0.400 1
547 48 48 ARG NH2 N 124.300 0.400 1
548 49 49 ILE H H 7.272 0.020 1
549 49 49 ILE HA H 3.530 0.020 1
550 49 49 ILE HB H 1.830 0.020 1
551 49 49 ILE HD1 H 0.720 0.020 1
552 49 49 ILE HG12 H 1.780 0.020 2
553 49 49 ILE HG13 H 0.960 0.020 2
554 49 49 ILE HG2 H 0.680 0.020 1
555 49 49 ILE C C 177.500 0.400 1
556 49 49 ILE CA C 64.040 0.400 1
557 49 49 ILE CB C 38.180 0.400 1
558 49 49 ILE CD1 C 13.870 0.400 1
559 49 49 ILE CG1 C 28.910 0.400 1
560 49 49 ILE CG2 C 16.930 0.400 1
561 49 49 ILE N N 117.976 0.400 1
562 50 50 LEU H H 7.421 0.020 1
563 50 50 LEU HA H 3.730 0.020 1
564 50 50 LEU HB2 H 1.360 0.020 2
565 50 50 LEU HB3 H 0.960 0.020 2
566 50 50 LEU HD1 H 0.670 0.020 1
567 50 50 LEU HD2 H 0.500 0.020 1
568 50 50 LEU HG H 1.670 0.020 1
569 50 50 LEU C C 174.800 0.400 1
570 50 50 LEU CA C 56.510 0.400 1
571 50 50 LEU CB C 41.590 0.400 1
572 50 50 LEU CD1 C 27.030 0.400 1
573 50 50 LEU CD2 C 22.540 0.400 1
574 50 50 LEU CG C 26.200 0.400 1
575 50 50 LEU N N 118.979 0.400 1
576 51 51 ASP H H 7.661 0.020 1
577 51 51 ASP HA H 4.312 0.020 1
578 51 51 ASP HB2 H 2.307 0.020 2
579 51 51 ASP HB3 H 1.401 0.020 2
580 51 51 ASP C C 176.800 0.400 1
581 51 51 ASP CA C 52.460 0.400 1
582 51 51 ASP CB C 38.540 0.400 1
583 51 51 ASP N N 118.900 0.400 1
584 52 52 ASN H H 7.789 0.020 1
585 52 52 ASN HA H 4.170 0.020 1
586 52 52 ASN HB2 H 2.642 0.020 2
587 52 52 ASN HB3 H 2.642 0.020 2
588 52 52 ASN HD21 H 7.747 0.020 2
589 52 52 ASN HD22 H 6.802 0.020 2
590 52 52 ASN C C 175.800 0.400 1
591 52 52 ASN CA C 56.220 0.400 1
592 52 52 ASN CB C 38.933 0.400 1
593 52 52 ASN N N 122.359 0.400 1
594 52 52 ASN ND2 N 113.600 0.400 1
595 53 53 ASP H H 8.445 0.020 1
596 53 53 ASP HA H 4.490 0.020 1
597 53 53 ASP HB2 H 2.910 0.020 2
598 53 53 ASP HB3 H 2.527 0.020 2
599 53 53 ASP C C 175.700 0.400 1
600 53 53 ASP CA C 52.798 0.400 1
601 53 53 ASP CB C 39.173 0.400 1
602 53 53 ASP N N 116.638 0.400 1
603 54 54 GLN H H 7.845 0.020 1
604 54 54 GLN HA H 3.851 0.020 1
605 54 54 GLN HB2 H 2.141 0.020 2
606 54 54 GLN HB3 H 2.141 0.020 2
607 54 54 GLN HE21 H 7.569 0.020 2
608 54 54 GLN HE22 H 6.672 0.020 2
609 54 54 GLN HG2 H 2.238 0.020 2
610 54 54 GLN HG3 H 2.238 0.020 2
611 54 54 GLN C C 175.900 0.400 1
612 54 54 GLN CA C 56.857 0.400 1
613 54 54 GLN CB C 26.265 0.400 1
614 54 54 GLN CG C 34.390 0.400 1
615 54 54 GLN N N 116.339 0.400 1
616 54 54 GLN NE2 N 114.300 0.400 1
617 55 55 SER H H 9.328 0.020 1
618 55 55 SER HA H 4.240 0.020 1
619 55 55 SER HB2 H 4.001 0.020 2
620 55 55 SER HB3 H 3.700 0.020 2
621 55 55 SER C C 176.300 0.400 1
622 55 55 SER CA C 59.144 0.400 1
623 55 55 SER CB C 64.642 0.400 1
624 55 55 SER N N 118.156 0.400 1
625 56 56 GLY H H 10.818 0.020 1
626 56 56 GLY HA2 H 4.104 0.020 2
627 56 56 GLY HA3 H 3.384 0.020 2
628 56 56 GLY C C 172.300 0.400 1
629 56 56 GLY CA C 44.827 0.400 1
630 56 56 GLY N N 115.961 0.400 1
631 57 57 PHE H H 7.873 0.020 1
632 57 57 PHE HA H 5.409 0.020 1
633 57 57 PHE HB2 H 2.730 0.020 2
634 57 57 PHE HB3 H 2.620 0.020 2
635 57 57 PHE HD1 H 6.920 0.020 1
636 57 57 PHE HD2 H 6.920 0.020 1
637 57 57 PHE HE1 H 7.360 0.020 1
638 57 57 PHE HE2 H 7.360 0.020 1
639 57 57 PHE C C 173.700 0.400 1
640 57 57 PHE CA C 56.271 0.400 1
641 57 57 PHE CB C 43.574 0.400 1
642 57 57 PHE N N 115.732 0.400 1
643 58 58 ILE H H 9.119 0.020 1
644 58 58 ILE HA H 4.307 0.020 1
645 58 58 ILE HB H 1.598 0.020 1
646 58 58 ILE HD1 H 0.330 0.020 1
647 58 58 ILE HG12 H 1.228 0.020 2
648 58 58 ILE HG13 H 0.503 0.020 2
649 58 58 ILE HG2 H 0.703 0.020 1
650 58 58 ILE C C 176.000 0.400 1
651 58 58 ILE CA C 60.757 0.400 1
652 58 58 ILE CB C 39.567 0.400 1
653 58 58 ILE CD1 C 14.240 0.400 1
654 58 58 ILE CG1 C 26.190 0.400 1
655 58 58 ILE CG2 C 17.610 0.400 1
656 58 58 ILE N N 119.499 0.400 1
657 59 59 GLU H H 8.665 0.020 1
658 59 59 GLU HA H 4.613 0.020 1
659 59 59 GLU HB2 H 2.350 0.020 2
660 59 59 GLU HB3 H 1.980 0.020 2
661 59 59 GLU HG2 H 2.301 0.020 2
662 59 59 GLU HG3 H 2.301 0.020 2
663 59 59 GLU C C 177.400 0.400 1
664 59 59 GLU CA C 55.565 0.400 1
665 59 59 GLU CB C 31.080 0.400 1
666 59 59 GLU CG C 36.850 0.400 1
667 59 59 GLU N N 125.939 0.400 1
668 60 60 GLU H H 8.864 0.020 1
669 60 60 GLU HA H 3.606 0.020 1
670 60 60 GLU HB2 H 2.011 0.020 2
671 60 60 GLU HB3 H 2.011 0.020 2
672 60 60 GLU HG2 H 2.183 0.020 2
673 60 60 GLU HG3 H 2.183 0.020 2
674 60 60 GLU C C 178.100 0.400 1
675 60 60 GLU CA C 60.964 0.400 1
676 60 60 GLU CB C 29.460 0.400 1
677 60 60 GLU CG C 35.950 0.400 1
678 60 60 GLU N N 122.098 0.400 1
679 61 61 ASP H H 8.701 0.020 1
680 61 61 ASP HA H 4.296 0.020 1
681 61 61 ASP HB2 H 2.644 0.020 2
682 61 61 ASP HB3 H 2.644 0.020 2
683 61 61 ASP C C 177.200 0.400 1
684 61 61 ASP CA C 57.060 0.400 1
685 61 61 ASP CB C 40.740 0.400 1
686 61 61 ASP N N 115.192 0.400 1
687 62 62 GLU H H 7.387 0.020 1
688 62 62 GLU HA H 4.455 0.020 1
689 62 62 GLU HB2 H 2.315 0.020 2
690 62 62 GLU HB3 H 2.095 0.020 2
691 62 62 GLU HG2 H 2.400 0.020 2
692 62 62 GLU HG3 H 2.400 0.020 2
693 62 62 GLU C C 179.600 0.400 1
694 62 62 GLU CA C 57.060 0.400 1
695 62 62 GLU CB C 30.518 0.400 1
696 62 62 GLU CG C 36.580 0.400 1
697 62 62 GLU N N 115.629 0.400 1
698 63 63 LEU H H 7.937 0.020 1
699 63 63 LEU HA H 3.838 0.020 1
700 63 63 LEU HB2 H 1.591 0.020 2
701 63 63 LEU HB3 H 1.296 0.020 2
702 63 63 LEU HD1 H 0.344 0.020 1
703 63 63 LEU HD2 H 0.130 0.020 1
704 63 63 LEU HG H 1.436 0.020 1
705 63 63 LEU C C 177.800 0.400 1
706 63 63 LEU CA C 57.101 0.400 1
707 63 63 LEU CB C 41.826 0.400 1
708 63 63 LEU CD1 C 24.180 0.400 1
709 63 63 LEU CD2 C 23.310 0.400 1
710 63 63 LEU CG C 25.850 0.400 1
711 63 63 LEU N N 122.232 0.400 1
712 64 64 LYS H H 7.339 0.020 1
713 64 64 LYS HA H 3.917 0.020 1
714 64 64 LYS HB2 H 1.648 0.020 2
715 64 64 LYS HB3 H 1.450 0.020 2
716 64 64 LYS HD2 H 1.634 0.020 2
717 64 64 LYS HD3 H 1.438 0.020 2
718 64 64 LYS HE2 H 2.803 0.020 2
719 64 64 LYS HE3 H 2.803 0.020 2
720 64 64 LYS HG2 H 0.319 0.020 2
721 64 64 LYS HG3 H 0.871 0.020 2
722 64 64 LYS C C 177.300 0.400 1
723 64 64 LYS CA C 58.384 0.400 1
724 64 64 LYS CB C 31.047 0.400 1
725 64 64 LYS CD C 29.280 0.400 1
726 64 64 LYS CE C 41.780 0.400 1
727 64 64 LYS CG C 22.760 0.400 1
728 64 64 LYS N N 113.917 0.400 1
729 65 65 TYR H H 7.225 0.020 1
730 65 65 TYR HA H 4.541 0.020 1
731 65 65 TYR HB2 H 3.459 0.020 2
732 65 65 TYR HB3 H 2.681 0.020 2
733 65 65 TYR HD1 H 7.184 0.020 1
734 65 65 TYR HD2 H 7.184 0.020 1
735 65 65 TYR HE1 H 6.831 0.020 1
736 65 65 TYR HE2 H 6.831 0.020 1
737 65 65 TYR C C 174.900 0.400 1
738 65 65 TYR CA C 58.070 0.400 1
739 65 65 TYR CB C 37.680 0.400 1
740 65 65 TYR N N 118.492 0.400 1
741 66 66 PHE H H 7.749 0.020 1
742 66 66 PHE HA H 4.056 0.020 1
743 66 66 PHE HB2 H 3.584 0.020 2
744 66 66 PHE HB3 H 2.481 0.020 2
745 66 66 PHE HD1 H 6.900 0.020 1
746 66 66 PHE HD2 H 6.900 0.020 1
747 66 66 PHE HE1 H 6.810 0.020 1
748 66 66 PHE HE2 H 6.810 0.020 1
749 66 66 PHE C C 176.400 0.400 1
750 66 66 PHE CA C 62.828 0.400 1
751 66 66 PHE CB C 41.906 0.400 1
752 66 66 PHE N N 119.306 0.400 1
753 67 67 LEU H H 8.467 0.020 1
754 67 67 LEU HA H 3.831 0.020 1
755 67 67 LEU HB2 H 1.992 0.020 2
756 67 67 LEU HB3 H 1.230 0.020 2
757 67 67 LEU HD1 H 0.780 0.020 1
758 67 67 LEU HD2 H 0.520 0.020 1
759 67 67 LEU HG H 1.438 0.020 1
760 67 67 LEU C C 180.400 0.400 1
761 67 67 LEU CA C 57.619 0.400 1
762 67 67 LEU CB C 41.083 0.400 1
763 67 67 LEU CD1 C 25.790 0.400 1
764 67 67 LEU CD2 C 22.710 0.400 1
765 67 67 LEU CG C 26.900 0.400 1
766 67 67 LEU N N 112.139 0.400 1
767 68 68 GLN H H 7.376 0.020 1
768 68 68 GLN HA H 4.629 0.020 1
769 68 68 GLN HB2 H 2.184 0.020 2
770 68 68 GLN HB3 H 2.022 0.020 2
771 68 68 GLN HE21 H 7.448 0.020 2
772 68 68 GLN HE22 H 6.607 0.020 2
773 68 68 GLN HG2 H 2.373 0.020 2
774 68 68 GLN HG3 H 2.373 0.020 2
775 68 68 GLN C C 178.100 0.400 1
776 68 68 GLN CA C 56.580 0.400 1
777 68 68 GLN CB C 27.160 0.400 1
778 68 68 GLN CG C 34.500 0.400 1
779 68 68 GLN N N 116.122 0.400 1
780 68 68 GLN NE2 N 108.600 0.400 1
781 69 69 ARG H H 7.481 0.020 1
782 69 69 ARG HA H 3.891 0.020 1
783 69 69 ARG HB2 H 1.600 0.020 2
784 69 69 ARG HB3 H 1.247 0.020 2
785 69 69 ARG HD2 H 2.989 0.020 2
786 69 69 ARG HD3 H 2.989 0.020 2
787 69 69 ARG HG2 H 1.840 0.020 2
788 69 69 ARG HG3 H 1.470 0.020 2
789 69 69 ARG HH11 H 7.380 0.020 2
790 69 69 ARG HH12 H 7.380 0.020 2
791 69 69 ARG HH21 H 7.230 0.020 2
792 69 69 ARG HH22 H 7.230 0.020 2
793 69 69 ARG C C 176.400 0.400 1
794 69 69 ARG CA C 56.044 0.400 1
795 69 69 ARG CB C 28.197 0.400 1
796 69 69 ARG CD C 41.950 0.400 1
797 69 69 ARG CG C 26.010 0.400 1
798 69 69 ARG N N 115.836 0.400 1
799 69 69 ARG NH1 N 124.300 0.400 1
800 69 69 ARG NH2 N 124.300 0.400 1
801 70 70 PHE H H 7.512 0.020 1
802 70 70 PHE HA H 4.049 0.020 1
803 70 70 PHE HB2 H 3.278 0.020 2
804 70 70 PHE HB3 H 2.904 0.020 2
805 70 70 PHE HD1 H 7.269 0.020 1
806 70 70 PHE HD2 H 7.269 0.020 1
807 70 70 PHE HE1 H 6.486 0.020 1
808 70 70 PHE HE2 H 6.486 0.020 1
809 70 70 PHE C C 176.100 0.400 1
810 70 70 PHE CA C 59.780 0.400 1
811 70 70 PHE CB C 39.280 0.400 1
812 70 70 PHE N N 115.800 0.400 1
813 71 71 GLU H H 7.639 0.020 1
814 71 71 GLU HA H 4.264 0.020 1
815 71 71 GLU HB2 H 1.928 0.020 2
816 71 71 GLU HB3 H 1.782 0.020 2
817 71 71 GLU HG2 H 2.194 0.020 2
818 71 71 GLU HG3 H 2.194 0.020 2
819 71 71 GLU C C 175.700 0.400 1
820 71 71 GLU CA C 56.674 0.400 1
821 71 71 GLU CB C 33.083 0.400 1
822 71 71 GLU CG C 36.530 0.400 1
823 71 71 GLU N N 120.321 0.400 1
824 72 72 SER H H 8.762 0.020 1
825 72 72 SER HA H 4.239 0.020 1
826 72 72 SER HB2 H 3.875 0.020 2
827 72 72 SER HB3 H 3.875 0.020 2
828 72 72 SER C C 175.300 0.400 1
829 72 72 SER CA C 61.645 0.400 1
830 72 72 SER CB C 62.816 0.400 1
831 72 72 SER N N 122.427 0.400 1
832 73 73 GLY H H 8.683 0.020 1
833 73 73 GLY HA2 H 4.133 0.020 2
834 73 73 GLY HA3 H 3.715 0.020 2
835 73 73 GLY C C 174.300 0.400 1
836 73 73 GLY CA C 45.048 0.400 1
837 73 73 GLY N N 109.265 0.400 1
838 74 74 ALA H H 7.737 0.020 1
839 74 74 ALA HA H 4.289 0.020 1
840 74 74 ALA HB H 1.443 0.020 1
841 74 74 ALA C C 175.900 0.400 1
842 74 74 ALA CA C 51.908 0.400 1
843 74 74 ALA CB C 21.003 0.400 1
844 74 74 ALA N N 122.720 0.400 1
845 75 75 ARG H H 8.266 0.020 1
846 75 75 ARG HA H 4.477 0.020 1
847 75 75 ARG HB2 H 1.990 0.020 2
848 75 75 ARG HB3 H 1.765 0.020 2
849 75 75 ARG HD2 H 3.238 0.020 2
850 75 75 ARG HD3 H 3.071 0.020 2
851 75 75 ARG HG2 H 1.457 0.020 2
852 75 75 ARG HG3 H 1.257 0.020 2
853 75 75 ARG HH11 H 6.670 0.020 2
854 75 75 ARG HH12 H 6.670 0.020 2
855 75 75 ARG HH21 H 6.520 0.020 2
856 75 75 ARG HH22 H 6.520 0.020 2
857 75 75 ARG C C 175.200 0.400 1
858 75 75 ARG CA C 54.871 0.400 1
859 75 75 ARG CB C 30.688 0.400 1
860 75 75 ARG CD C 42.880 0.400 1
861 75 75 ARG CG C 27.020 0.400 1
862 75 75 ARG N N 117.249 0.400 1
863 75 75 ARG NH1 N 124.400 0.400 1
864 75 75 ARG NH2 N 124.400 0.400 1
865 76 76 VAL H H 7.940 0.020 1
866 76 76 VAL HA H 3.983 0.020 1
867 76 76 VAL HB H 1.904 0.020 1
868 76 76 VAL HG1 H 0.860 0.020 1
869 76 76 VAL HG2 H 0.890 0.020 1
870 76 76 VAL C C 177.100 0.400 1
871 76 76 VAL CA C 61.748 0.400 1
872 76 76 VAL CB C 32.899 0.400 1
873 76 76 VAL CG1 C 21.690 0.400 1
874 76 76 VAL CG2 C 20.680 0.400 1
875 76 76 VAL N N 115.352 0.400 1
876 77 77 LEU H H 8.385 0.020 1
877 77 77 LEU HA H 4.470 0.020 1
878 77 77 LEU HB2 H 1.663 0.020 2
879 77 77 LEU HB3 H 1.472 0.020 2
880 77 77 LEU HD1 H 0.397 0.020 1
881 77 77 LEU HD2 H 0.238 0.020 1
882 77 77 LEU HG H 1.590 0.020 1
883 77 77 LEU C C 178.000 0.400 1
884 77 77 LEU CA C 55.033 0.400 1
885 77 77 LEU CB C 42.559 0.400 1
886 77 77 LEU CD1 C 25.560 0.400 1
887 77 77 LEU CD2 C 22.650 0.400 1
888 77 77 LEU CG C 27.130 0.400 1
889 77 77 LEU N N 124.327 0.400 1
890 78 78 THR H H 9.891 0.020 1
891 78 78 THR HA H 4.287 0.020 1
892 78 78 THR HB H 4.816 0.020 1
893 78 78 THR HG2 H 1.324 0.020 1
894 78 78 THR C C 175.900 0.400 1
895 78 78 THR CA C 60.656 0.400 1
896 78 78 THR CB C 71.148 0.400 1
897 78 78 THR CG2 C 21.810 0.400 1
898 78 78 THR N N 112.913 0.400 1
899 79 79 ALA H H 8.963 0.020 1
900 79 79 ALA HA H 4.214 0.020 1
901 79 79 ALA HB H 1.446 0.020 1
902 79 79 ALA C C 180.700 0.400 1
903 79 79 ALA CA C 55.342 0.400 1
904 79 79 ALA CB C 17.953 0.400 1
905 79 79 ALA N N 124.352 0.400 1
906 80 80 SER H H 8.451 0.020 1
907 80 80 SER HA H 4.226 0.020 1
908 80 80 SER HB2 H 3.897 0.020 2
909 80 80 SER HB3 H 3.897 0.020 2
910 80 80 SER C C 177.500 0.400 1
911 80 80 SER CA C 61.370 0.400 1
912 80 80 SER CB C 62.490 0.400 1
913 80 80 SER N N 113.084 0.400 1
914 81 81 GLU H H 7.970 0.020 1
915 81 81 GLU HA H 4.122 0.020 1
916 81 81 GLU HB2 H 2.633 0.020 2
917 81 81 GLU HB3 H 1.864 0.020 2
918 81 81 GLU HG2 H 2.839 0.020 2
919 81 81 GLU HG3 H 2.521 0.020 2
920 81 81 GLU C C 179.800 0.400 1
921 81 81 GLU CA C 59.277 0.400 1
922 81 81 GLU CB C 31.430 0.400 1
923 81 81 GLU CG C 38.510 0.400 1
924 81 81 GLU N N 122.940 0.400 1
925 82 82 THR H H 8.780 0.020 1
926 82 82 THR HA H 3.728 0.020 1
927 82 82 THR HB H 4.219 0.020 1
928 82 82 THR HG2 H 1.070 0.020 1
929 82 82 THR C C 176.300 0.400 1
930 82 82 THR CA C 67.516 0.400 1
931 82 82 THR CB C 67.500 0.400 1
932 82 82 THR CG2 C 22.500 0.400 1
933 82 82 THR N N 114.282 0.400 1
934 83 83 LYS H H 7.941 0.020 1
935 83 83 LYS HA H 3.996 0.020 1
936 83 83 LYS HB2 H 1.956 0.020 2
937 83 83 LYS HB3 H 1.956 0.020 2
938 83 83 LYS HD2 H 1.653 0.020 2
939 83 83 LYS HD3 H 1.653 0.020 2
940 83 83 LYS HE2 H 2.949 0.020 2
941 83 83 LYS HE3 H 2.949 0.020 2
942 83 83 LYS HG2 H 1.518 0.020 2
943 83 83 LYS HG3 H 1.518 0.020 2
944 83 83 LYS C C 179.700 0.400 1
945 83 83 LYS CA C 59.637 0.400 1
946 83 83 LYS CB C 32.304 0.400 1
947 83 83 LYS CD C 28.930 0.400 1
948 83 83 LYS CE C 42.200 0.400 1
949 83 83 LYS CG C 24.970 0.400 1
950 83 83 LYS N N 121.808 0.400 1
951 84 84 THR H H 8.093 0.020 1
952 84 84 THR HA H 3.948 0.020 1
953 84 84 THR HB H 4.283 0.020 1
954 84 84 THR HG2 H 1.250 0.020 1
955 84 84 THR C C 176.500 0.400 1
956 84 84 THR CA C 66.285 0.400 1
957 84 84 THR CB C 68.650 0.400 1
958 84 84 THR CG2 C 21.800 0.400 1
959 84 84 THR N N 116.355 0.400 1
960 85 85 PHE H H 8.056 0.020 1
961 85 85 PHE HA H 4.274 0.020 1
962 85 85 PHE HB2 H 3.516 0.020 2
963 85 85 PHE HB3 H 3.243 0.020 2
964 85 85 PHE HD1 H 7.080 0.020 1
965 85 85 PHE HD2 H 7.080 0.020 1
966 85 85 PHE HE1 H 6.580 0.020 1
967 85 85 PHE HE2 H 6.580 0.020 1
968 85 85 PHE C C 177.500 0.400 1
969 85 85 PHE CA C 58.982 0.400 1
970 85 85 PHE CB C 39.009 0.400 1
971 85 85 PHE N N 124.340 0.400 1
972 86 86 LEU H H 8.324 0.020 1
973 86 86 LEU HA H 3.825 0.020 1
974 86 86 LEU HB2 H 1.727 0.020 2
975 86 86 LEU HB3 H 1.545 0.020 2
976 86 86 LEU HD1 H 0.710 0.020 1
977 86 86 LEU HD2 H 0.700 0.020 1
978 86 86 LEU HG H 1.430 0.020 1
979 86 86 LEU C C 178.400 0.400 1
980 86 86 LEU CA C 58.500 0.400 1
981 86 86 LEU CB C 42.010 0.400 1
982 86 86 LEU CD1 C 24.340 0.400 1
983 86 86 LEU CD2 C 25.000 0.400 1
984 86 86 LEU CG C 26.880 0.400 1
985 86 86 LEU N N 118.384 0.400 1
986 87 87 ALA H H 8.108 0.020 1
987 87 87 ALA HA H 4.179 0.020 1
988 87 87 ALA HB H 1.470 0.020 1
989 87 87 ALA C C 179.400 0.400 1
990 87 87 ALA CA C 54.332 0.400 1
991 87 87 ALA CB C 18.277 0.400 1
992 87 87 ALA N N 118.448 0.400 1
993 88 88 ALA H H 7.587 0.020 1
994 88 88 ALA HA H 4.259 0.020 1
995 88 88 ALA HB H 1.544 0.020 1
996 88 88 ALA C C 177.800 0.400 1
997 88 88 ALA CA C 53.579 0.400 1
998 88 88 ALA CB C 18.712 0.400 1
999 88 88 ALA N N 118.568 0.400 1
1000 89 89 ALA H H 7.667 0.020 1
1001 89 89 ALA HA H 4.497 0.020 1
1002 89 89 ALA HB H 1.481 0.020 1
1003 89 89 ALA C C 177.100 0.400 1
1004 89 89 ALA CA C 52.545 0.400 1
1005 89 89 ALA CB C 22.306 0.400 1
1006 89 89 ALA N N 119.138 0.400 1
1007 90 90 ASP H H 8.289 0.020 1
1008 90 90 ASP HA H 4.622 0.020 1
1009 90 90 ASP HB2 H 2.836 0.020 2
1010 90 90 ASP HB3 H 2.457 0.020 2
1011 90 90 ASP C C 176.500 0.400 1
1012 90 90 ASP CA C 53.973 0.400 1
1013 90 90 ASP CB C 40.303 0.400 1
1014 90 90 ASP N N 117.199 0.400 1
1015 91 91 HIS H H 8.734 0.020 1
1016 91 91 HIS HA H 4.662 0.020 1
1017 91 91 HIS HB2 H 3.269 0.020 2
1018 91 91 HIS HB3 H 3.269 0.020 2
1019 91 91 HIS HD2 H 7.336 0.020 1
1020 91 91 HIS C C 175.600 0.400 1
1021 91 91 HIS CA C 56.300 0.400 1
1022 91 91 HIS CB C 29.509 0.400 1
1023 91 91 HIS N N 122.737 0.400 1
1024 92 92 ASP H H 8.805 0.020 1
1025 92 92 ASP HA H 4.609 0.020 1
1026 92 92 ASP HB2 H 2.677 0.020 2
1027 92 92 ASP HB3 H 2.677 0.020 2
1028 92 92 ASP C C 177.200 0.400 1
1029 92 92 ASP CA C 54.742 0.400 1
1030 92 92 ASP CB C 40.740 0.400 1
1031 92 92 ASP N N 119.209 0.400 1
1032 93 93 GLY H H 8.373 0.020 1
1033 93 93 GLY HA2 H 3.882 0.020 2
1034 93 93 GLY HA3 H 3.882 0.020 2
1035 93 93 GLY C C 175.000 0.400 1
1036 93 93 GLY CA C 46.697 0.400 1
1037 93 93 GLY N N 109.994 0.400 1
1038 94 94 ASP H H 8.631 0.020 1
1039 94 94 ASP HA H 4.543 0.020 1
1040 94 94 ASP HB2 H 2.747 0.020 2
1041 94 94 ASP HB3 H 2.505 0.020 2
1042 94 94 ASP C C 177.400 0.400 1
1043 94 94 ASP CA C 53.587 0.400 1
1044 94 94 ASP CB C 40.743 0.400 1
1045 94 94 ASP N N 120.219 0.400 1
1046 95 95 GLY H H 9.620 0.020 1
1047 95 95 GLY HA2 H 3.964 0.020 2
1048 95 95 GLY HA3 H 3.549 0.020 2
1049 95 95 GLY C C 172.595 0.400 1
1050 95 95 GLY CA C 46.386 0.400 1
1051 95 95 GLY N N 111.378 0.400 1
1052 96 96 LYS H H 7.605 0.020 1
1053 96 96 LYS HA H 4.759 0.020 1
1054 96 96 LYS HB2 H 1.500 0.020 2
1055 96 96 LYS HB3 H 1.440 0.020 2
1056 96 96 LYS HD2 H 0.760 0.020 2
1057 96 96 LYS HD3 H 0.760 0.020 2
1058 96 96 LYS HE2 H 2.170 0.020 2
1059 96 96 LYS HE3 H 1.980 0.020 2
1060 96 96 LYS HG2 H 0.885 0.020 2
1061 96 96 LYS HG3 H 0.885 0.020 2
1062 96 96 LYS C C 174.500 0.400 1
1063 96 96 LYS CA C 54.486 0.400 1
1064 96 96 LYS CB C 35.640 0.400 1
1065 96 96 LYS CD C 29.001 0.400 1
1066 96 96 LYS CE C 41.490 0.400 1
1067 96 96 LYS CG C 23.530 0.400 1
1068 96 96 LYS N N 116.536 0.400 1
1069 97 97 ILE H H 8.638 0.020 1
1070 97 97 ILE HA H 4.547 0.020 1
1071 97 97 ILE HB H 1.920 0.020 1
1072 97 97 ILE HD1 H 0.650 0.020 1
1073 97 97 ILE HG12 H 1.550 0.020 2
1074 97 97 ILE HG13 H 0.800 0.020 2
1075 97 97 ILE HG2 H 1.120 0.020 1
1076 97 97 ILE C C 176.200 0.400 1
1077 97 97 ILE CA C 60.785 0.400 1
1078 97 97 ILE CB C 40.658 0.400 1
1079 97 97 ILE CD1 C 14.800 0.400 1
1080 97 97 ILE CG1 C 26.880 0.400 1
1081 97 97 ILE CG2 C 17.600 0.400 1
1082 97 97 ILE N N 119.107 0.400 1
1083 98 98 GLY H H 9.088 0.020 1
1084 98 98 GLY HA2 H 4.785 0.020 2
1085 98 98 GLY HA3 H 3.937 0.020 2
1086 98 98 GLY C C 174.094 0.400 1
1087 98 98 GLY CA C 44.310 0.400 1
1088 98 98 GLY N N 114.979 0.400 1
1089 99 99 ALA H H 8.023 0.020 1
1090 99 99 ALA HA H 2.410 0.020 1
1091 99 99 ALA HB H 0.780 0.020 1
1092 99 99 ALA C C 180.500 0.400 1
1093 99 99 ALA CA C 55.685 0.400 1
1094 99 99 ALA CB C 18.598 0.400 1
1095 99 99 ALA N N 122.123 0.400 1
1096 100 100 GLU H H 8.464 0.020 1
1097 100 100 GLU HA H 3.937 0.020 1
1098 100 100 GLU HB2 H 1.965 0.020 2
1099 100 100 GLU HB3 H 1.965 0.020 2
1100 100 100 GLU HG2 H 2.255 0.020 2
1101 100 100 GLU HG3 H 2.255 0.020 2
1102 100 100 GLU C C 179.100 0.400 1
1103 100 100 GLU CA C 59.795 0.400 1
1104 100 100 GLU CB C 28.508 0.400 1
1105 100 100 GLU CG C 36.570 0.400 1
1106 100 100 GLU N N 117.535 0.400 1
1107 101 101 GLU H H 8.056 0.020 1
1108 101 101 GLU HA H 4.019 0.020 1
1109 101 101 GLU HB2 H 2.375 0.020 2
1110 101 101 GLU HB3 H 2.199 0.020 2
1111 101 101 GLU HG2 H 2.430 0.020 2
1112 101 101 GLU HG3 H 2.430 0.020 2
1113 101 101 GLU C C 179.800 0.400 1
1114 101 101 GLU CA C 59.546 0.400 1
1115 101 101 GLU CB C 29.816 0.400 1
1116 101 101 GLU CG C 37.820 0.400 1
1117 101 101 GLU N N 120.410 0.400 1
1118 102 102 PHE H H 8.639 0.020 1
1119 102 102 PHE HA H 4.001 0.020 1
1120 102 102 PHE HB2 H 3.120 0.020 2
1121 102 102 PHE HB3 H 3.120 0.020 2
1122 102 102 PHE C C 175.500 0.400 1
1123 102 102 PHE CA C 61.923 0.400 1
1124 102 102 PHE CB C 39.930 0.400 1
1125 102 102 PHE N N 120.792 0.400 1
1126 103 103 GLN H H 7.966 0.020 1
1127 103 103 GLN HA H 3.419 0.020 1
1128 103 103 GLN HB2 H 2.100 0.020 2
1129 103 103 GLN HB3 H 2.100 0.020 2
1130 103 103 GLN HE21 H 7.259 0.020 2
1131 103 103 GLN HE22 H 6.870 0.020 2
1132 103 103 GLN HG2 H 2.230 0.020 2
1133 103 103 GLN HG3 H 2.230 0.020 2
1134 103 103 GLN C C 177.100 0.400 1
1135 103 103 GLN CA C 59.807 0.400 1
1136 103 103 GLN CB C 29.217 0.400 1
1137 103 103 GLN CG C 33.240 0.400 1
1138 103 103 GLN N N 117.630 0.400 1
1139 103 103 GLN NE2 N 110.800 0.400 1
1140 104 104 GLU H H 7.969 0.020 1
1141 104 104 GLU HA H 3.913 0.020 1
1142 104 104 GLU HB2 H 2.014 0.020 2
1143 104 104 GLU HB3 H 2.014 0.020 2
1144 104 104 GLU HG2 H 2.369 0.020 2
1145 104 104 GLU HG3 H 2.216 0.020 2
1146 104 104 GLU C C 178.900 0.400 1
1147 104 104 GLU CA C 58.980 0.400 1
1148 104 104 GLU CB C 29.485 0.400 1
1149 104 104 GLU CG C 35.890 0.400 1
1150 104 104 GLU N N 116.874 0.400 1
1151 105 105 MET H H 7.862 0.020 1
1152 105 105 MET HA H 4.166 0.020 1
1153 105 105 MET HB2 H 2.175 0.020 2
1154 105 105 MET HB3 H 2.175 0.020 2
1155 105 105 MET HE H 1.968 0.020 1
1156 105 105 MET HG2 H 2.600 0.020 2
1157 105 105 MET HG3 H 2.480 0.020 2
1158 105 105 MET C C 177.900 0.400 1
1159 105 105 MET CA C 58.415 0.400 1
1160 105 105 MET CB C 31.946 0.400 1
1161 105 105 MET CE C 17.650 0.400 1
1162 105 105 MET CG C 41.840 0.400 1
1163 105 105 MET N N 118.451 0.400 1
1164 106 106 VAL H H 7.536 0.020 1
1165 106 106 VAL HA H 2.970 0.020 1
1166 106 106 VAL HB H 1.380 0.020 1
1167 106 106 VAL HG1 H 0.296 0.020 1
1168 106 106 VAL HG2 H -0.670 0.020 1
1169 106 106 VAL C C 177.100 0.400 1
1170 106 106 VAL CA C 64.952 0.400 1
1171 106 106 VAL CB C 31.325 0.400 1
1172 106 106 VAL CG1 C 23.770 0.400 1
1173 106 106 VAL CG2 C 21.320 0.400 1
1174 106 106 VAL N N 119.091 0.400 1
1175 107 107 GLN H H 7.497 0.020 1
1176 107 107 GLN HA H 4.250 0.020 1
1177 107 107 GLN HB2 H 2.091 0.020 2
1178 107 107 GLN HB3 H 1.930 0.020 2
1179 107 107 GLN HE21 H 7.237 0.020 2
1180 107 107 GLN HE22 H 6.661 0.020 2
1181 107 107 GLN HG2 H 2.376 0.020 2
1182 107 107 GLN HG3 H 2.214 0.020 2
1183 107 107 GLN C C 175.800 0.400 1
1184 107 107 GLN CA C 56.730 0.400 1
1185 107 107 GLN CB C 29.200 0.400 1
1186 107 107 GLN CG C 34.660 0.400 1
1187 107 107 GLN N N 115.119 0.400 1
1188 107 107 GLN NE2 N 110.600 0.400 1
1189 108 108 SER H H 7.449 0.020 1
1190 108 108 SER HA H 4.200 0.020 1
1191 108 108 SER HB2 H 3.950 0.020 2
1192 108 108 SER HB3 H 3.950 0.020 2
1193 108 108 SER C C 179.100 0.400 1
1194 108 108 SER CA C 60.947 0.400 1
1195 108 108 SER CB C 64.953 0.400 1
1196 108 108 SER N N 120.686 0.400 1
stop_
save_