data_17157
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
DNA repair protein zinc finger 1
;
_BMRB_accession_number 17157
_BMRB_flat_file_name bmr17157.str
_Entry_type original
_Submission_date 2010-08-30
_Accession_date 2010-08-30
_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 Neuhaus David . .
2 Eustermann Sebastian . .
3 Yang Ji-Chun . .
4 Videler Hortense . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 621
"13C chemical shifts" 363
"15N chemical shifts" 102
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-03-03 update BMRB 'update entry citation'
2011-01-27 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
17158 'PARP-1 Finger 2'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'The DNA-Binding Domain of Human PARP-1 Interacts with DNA Single-Strand Breaks as a Monomer through Its Second Zinc Finger.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 21262234
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Eustermann Sebastian . .
2 Videler Hortense . .
3 Yang Ji-Chun . .
4 Cole Paul T. .
5 Gruszka Dominika . .
6 Veprintsev Dmitry . .
7 Neuhaus David . .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_name_full 'Journal of molecular biology'
_Journal_volume 407
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 149
_Page_last 170
_Year 2011
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'PARP-1 Finger 1'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'PARP-1 Finger 1' $PARP-1_Finger_1
'ZINC ION' $ZN
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_PARP-1_Finger_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common PARP-1_Finger_1
_Molecular_mass 12132.885
_Mol_thiol_state 'all other bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 108
_Mol_residue_sequence
;
MAESSDKLYRVEYAKSGRAS
CKKCSESIPKDSLRMAIMVQ
SPMFDGKVPHWYHFSCFWKV
GHSIRHPDVEVDGFSELRWD
DQQKVKKTAEAGGVTGKGQD
GIGSKAEK
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 ALA 3 GLU 4 SER 5 SER
6 ASP 7 LYS 8 LEU 9 TYR 10 ARG
11 VAL 12 GLU 13 TYR 14 ALA 15 LYS
16 SER 17 GLY 18 ARG 19 ALA 20 SER
21 CYS 22 LYS 23 LYS 24 CYS 25 SER
26 GLU 27 SER 28 ILE 29 PRO 30 LYS
31 ASP 32 SER 33 LEU 34 ARG 35 MET
36 ALA 37 ILE 38 MET 39 VAL 40 GLN
41 SER 42 PRO 43 MET 44 PHE 45 ASP
46 GLY 47 LYS 48 VAL 49 PRO 50 HIS
51 TRP 52 TYR 53 HIS 54 PHE 55 SER
56 CYS 57 PHE 58 TRP 59 LYS 60 VAL
61 GLY 62 HIS 63 SER 64 ILE 65 ARG
66 HIS 67 PRO 68 ASP 69 VAL 70 GLU
71 VAL 72 ASP 73 GLY 74 PHE 75 SER
76 GLU 77 LEU 78 ARG 79 TRP 80 ASP
81 ASP 82 GLN 83 GLN 84 LYS 85 VAL
86 LYS 87 LYS 88 THR 89 ALA 90 GLU
91 ALA 92 GLY 93 GLY 94 VAL 95 THR
96 GLY 97 LYS 98 GLY 99 GLN 100 ASP
101 GLY 102 ILE 103 GLY 104 SER 105 LYS
106 ALA 107 GLU 108 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-03-05
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 2DMJ "Solution Structure Of The First Zf-Parp Domain Of Human Poly(Adp-Ribose)polymerase-1" 86.11 106 100.00 100.00 4.01e-62
PDB 2L30 "Human Parp-1 Zinc Finger 1" 100.00 108 100.00 100.00 7.81e-73
PDB 3ODA "Human Parp-1 Zinc Finger 1 (Zn1) Bound To Dna" 88.89 116 100.00 100.00 3.37e-64
PDB 4DQY "Structure Of Human Parp-1 Bound To A Dna Double Strand Break" 88.89 116 100.00 100.00 3.37e-64
PDB 4OPX "Structure Of Human Parp-1 Bound To A Dna Double Strand Break In Complex With (2r)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-" 89.81 267 100.00 100.00 5.99e-64
PDB 4OQA "Structure Of Human Parp-1 Bound To A Dna Double Strand Break In Complex With (2z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydr" 89.81 267 100.00 100.00 5.99e-64
PDB 4OQB "Structure Of Human Parp-1 Bound To A Dna Double Strand Break In Complex With (2z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3" 89.81 267 100.00 100.00 5.99e-64
EMBL CAA39606 "NAD(+) ADP-ribosyltransferase [Homo sapiens]" 87.96 95 100.00 100.00 1.58e-63
REF XP_011359180 "PREDICTED: LOW QUALITY PROTEIN: poly [ADP-ribose] polymerase 1 [Pteropus vampyrus]" 88.89 948 97.92 97.92 5.12e-58
stop_
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "ZN (ZINC ION)"
_BMRB_code .
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jun 9 16:52:42 2009
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$PARP-1_Finger_1 Human 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$PARP-1_Finger_1 'recombinant technology' . Escherichia coli . PET28A
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
$PARP-1_Finger_1 . mM 0.5 1 '[U-98% 15N; U-98% 13C]'
TRIS 50 mM . . '[U-99% 2H]'
'sodium chloride' 200 mM . . 'natural abundance'
$ZN 150 uM . . 'natural abundance'
DTT 4 mM . . '[U-99% 2H]'
H2O 95 % . . 'natural abundance'
D2O 5 % . . 'natural abundance'
TRIS 50 mM . . '[U-99% 2H]'
stop_
save_
############################
# Computer software used #
############################
save_ATNOSCANDID
_Saveframe_category software
_Name ATHNOS-CANDID
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Herrmann, Guntert and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_X-PLOR_NIH
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DMX
_Field_strength 600
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aliphatic_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aliphatic'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aromatic_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aromatic'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_15N-filtered_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY 15N-filtered'
_Sample_label $sample_1
save_
save_3D_CBCAHN_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCAHN'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HBHAHN_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHAHN'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_[1H-13C-1H]_HCCH-TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D [1H-13C-1H] HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_[13C-13C-1H]_HCCH-TOCSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D [13C-13C-1H] HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aromatic_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_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' 0.201 . M
pH 7.0 . pH
pressure 1 . atm
temperature 300 . 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
TSP C 13 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530
TSP H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000
TSP N 15 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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
'2D 1H-15N HSQC'
'2D 1H-13C HSQC aliphatic'
'2D 1H-13C HSQC aromatic'
'2D 1H-1H NOESY'
'2D 1H-1H NOESY 15N-filtered'
'3D CBCAHN'
'3D CBCA(CO)NH'
'3D HBHAHN'
'3D HBHA(CO)NH'
'3D [1H-13C-1H] HCCH-TOCSY'
'3D [13C-13C-1H] HCCH-TOCSY'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY aliphatic'
'3D 1H-13C NOESY aromatic'
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 'PARP-1 Finger 1'
_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 3 3 GLU HA H 4.464 0.020 1
2 3 3 GLU HB2 H 2.170 0.020 2
3 3 3 GLU HB3 H 2.017 0.020 2
4 3 3 GLU HG2 H 2.373 0.020 2
5 3 3 GLU HG3 H 2.368 0.020 2
6 3 3 GLU CA C 56.048 0.100 1
7 3 3 GLU CB C 30.151 0.100 1
8 3 3 GLU CG C 35.882 0.100 1
9 4 4 SER H H 8.625 0.020 1
10 4 4 SER HA H 4.510 0.020 1
11 4 4 SER HB2 H 3.952 0.020 1
12 4 4 SER HB3 H 3.952 0.020 1
13 4 4 SER CA C 58.186 0.100 1
14 4 4 SER CB C 63.592 0.100 1
15 4 4 SER N N 117.358 0.100 1
16 5 5 SER H H 8.460 0.020 1
17 5 5 SER HA H 4.544 0.020 1
18 5 5 SER HB2 H 3.989 0.020 2
19 5 5 SER HB3 H 3.884 0.020 2
20 5 5 SER CA C 58.022 0.100 1
21 5 5 SER CB C 63.600 0.100 1
22 5 5 SER N N 117.384 0.100 1
23 6 6 ASP H H 8.387 0.020 1
24 6 6 ASP HA H 4.680 0.020 1
25 6 6 ASP HB2 H 2.731 0.020 2
26 6 6 ASP HB3 H 2.640 0.020 2
27 6 6 ASP CA C 53.894 0.100 1
28 6 6 ASP CB C 40.842 0.100 1
29 6 6 ASP N N 122.721 0.100 1
30 7 7 LYS H H 8.231 0.020 1
31 7 7 LYS HA H 4.425 0.020 1
32 7 7 LYS HB2 H 2.104 0.020 2
33 7 7 LYS HB3 H 1.852 0.020 2
34 7 7 LYS HD2 H 1.601 0.020 2
35 7 7 LYS HD3 H 1.604 0.020 2
36 7 7 LYS HE2 H 3.167 0.020 2
37 7 7 LYS HE3 H 3.114 0.020 2
38 7 7 LYS HG2 H 1.595 0.020 2
39 7 7 LYS HG3 H 1.558 0.020 2
40 7 7 LYS CA C 56.183 0.100 1
41 7 7 LYS CB C 33.035 0.100 1
42 7 7 LYS CD C 28.845 0.100 1
43 7 7 LYS CE C 42.358 0.100 1
44 7 7 LYS CG C 25.859 0.100 1
45 7 7 LYS N N 120.937 0.100 1
46 8 8 LEU H H 8.957 0.020 1
47 8 8 LEU HA H 3.954 0.020 1
48 8 8 LEU HB2 H 1.195 0.020 2
49 8 8 LEU HB3 H 1.086 0.020 2
50 8 8 LEU HD1 H 0.905 0.020 2
51 8 8 LEU HD2 H 0.768 0.020 2
52 8 8 LEU HG H 1.285 0.020 1
53 8 8 LEU CA C 55.587 0.100 1
54 8 8 LEU CB C 42.371 0.100 1
55 8 8 LEU CD1 C 23.979 0.100 2
56 8 8 LEU CD2 C 23.765 0.100 2
57 8 8 LEU CG C 26.716 0.100 1
58 8 8 LEU N N 123.188 0.100 1
59 9 9 TYR H H 6.844 0.020 1
60 9 9 TYR HA H 5.758 0.020 1
61 9 9 TYR HB2 H 3.053 0.020 2
62 9 9 TYR HB3 H 2.639 0.020 2
63 9 9 TYR HD1 H 7.082 0.020 1
64 9 9 TYR HD2 H 7.082 0.020 1
65 9 9 TYR HE1 H 6.757 0.020 1
66 9 9 TYR HE2 H 6.757 0.020 1
67 9 9 TYR CA C 53.880 0.100 1
68 9 9 TYR CB C 43.155 0.100 1
69 9 9 TYR CD1 C 133.144 0.100 1
70 9 9 TYR CD2 C 133.144 0.100 1
71 9 9 TYR CE1 C 117.811 0.100 1
72 9 9 TYR CE2 C 117.811 0.100 1
73 9 9 TYR N N 110.740 0.100 1
74 10 10 ARG H H 8.459 0.020 1
75 10 10 ARG HA H 5.458 0.020 1
76 10 10 ARG HB2 H 1.708 0.020 2
77 10 10 ARG HB3 H 1.650 0.020 2
78 10 10 ARG HD2 H 3.175 0.020 2
79 10 10 ARG HD3 H 3.166 0.020 2
80 10 10 ARG HG2 H 1.513 0.020 2
81 10 10 ARG HG3 H 1.517 0.020 2
82 10 10 ARG CA C 54.263 0.100 1
83 10 10 ARG CB C 34.324 0.100 1
84 10 10 ARG CD C 43.039 0.100 1
85 10 10 ARG CG C 27.731 0.100 1
86 10 10 ARG N N 120.673 0.100 1
87 11 11 VAL H H 8.912 0.020 1
88 11 11 VAL HA H 5.602 0.020 1
89 11 11 VAL HB H 2.043 0.020 1
90 11 11 VAL HG1 H 1.097 0.020 2
91 11 11 VAL HG2 H 0.887 0.020 2
92 11 11 VAL CA C 58.173 0.100 1
93 11 11 VAL CB C 35.167 0.100 1
94 11 11 VAL CG1 C 22.668 0.100 2
95 11 11 VAL CG2 C 19.642 0.100 2
96 11 11 VAL N N 122.414 0.100 1
97 12 12 GLU H H 8.498 0.020 1
98 12 12 GLU HA H 4.445 0.020 1
99 12 12 GLU HB2 H 2.442 0.020 2
100 12 12 GLU HB3 H 1.859 0.020 2
101 12 12 GLU HG2 H 2.125 0.020 2
102 12 12 GLU HG3 H 1.540 0.020 2
103 12 12 GLU CA C 54.371 0.100 1
104 12 12 GLU CB C 31.110 0.100 1
105 12 12 GLU CG C 35.489 0.100 1
106 12 12 GLU N N 119.507 0.100 1
107 13 13 TYR H H 7.975 0.020 1
108 13 13 TYR HA H 4.755 0.020 1
109 13 13 TYR HB2 H 2.899 0.020 2
110 13 13 TYR HB3 H 2.698 0.020 2
111 13 13 TYR HD1 H 7.071 0.020 1
112 13 13 TYR HD2 H 7.071 0.020 1
113 13 13 TYR HE1 H 6.918 0.020 1
114 13 13 TYR HE2 H 6.918 0.020 1
115 13 13 TYR CA C 56.969 0.100 1
116 13 13 TYR CB C 37.038 0.100 1
117 13 13 TYR CD1 C 132.472 0.100 1
118 13 13 TYR CD2 C 132.472 0.100 1
119 13 13 TYR CE1 C 117.394 0.100 1
120 13 13 TYR CE2 C 117.394 0.100 1
121 13 13 TYR N N 119.360 0.100 1
122 14 14 ALA H H 9.432 0.020 1
123 14 14 ALA HA H 3.961 0.020 1
124 14 14 ALA HB H 1.388 0.020 1
125 14 14 ALA CA C 53.463 0.100 1
126 14 14 ALA CB C 18.364 0.100 1
127 14 14 ALA N N 127.101 0.100 1
128 15 15 LYS H H 8.211 0.020 1
129 15 15 LYS HA H 4.122 0.020 1
130 15 15 LYS HB2 H 2.035 0.020 2
131 15 15 LYS HB3 H 1.803 0.020 2
132 15 15 LYS HD2 H 1.785 0.020 2
133 15 15 LYS HD3 H 1.787 0.020 2
134 15 15 LYS HE2 H 3.118 0.020 2
135 15 15 LYS HE3 H 3.119 0.020 2
136 15 15 LYS HG2 H 1.656 0.020 2
137 15 15 LYS HG3 H 1.535 0.020 2
138 15 15 LYS CA C 57.803 0.100 1
139 15 15 LYS CB C 32.565 0.100 1
140 15 15 LYS CD C 28.633 0.100 1
141 15 15 LYS CE C 41.971 0.100 1
142 15 15 LYS CG C 25.187 0.100 1
143 15 15 LYS N N 125.077 0.100 1
144 16 16 SER H H 7.542 0.020 1
145 16 16 SER HA H 4.591 0.020 1
146 16 16 SER HB2 H 4.041 0.020 2
147 16 16 SER HB3 H 3.799 0.020 2
148 16 16 SER CA C 55.651 0.100 1
149 16 16 SER CB C 65.759 0.100 1
150 16 16 SER N N 110.126 0.100 1
151 17 17 GLY HA2 H 5.045 0.020 2
152 17 17 GLY HA3 H 3.739 0.020 2
153 17 17 GLY CA C 45.188 0.100 1
154 18 18 ARG H H 7.511 0.020 1
155 18 18 ARG HA H 4.196 0.020 1
156 18 18 ARG HB2 H 1.992 0.020 2
157 18 18 ARG HB3 H 1.759 0.020 2
158 18 18 ARG HD2 H 3.256 0.020 1
159 18 18 ARG HD3 H 3.256 0.020 1
160 18 18 ARG HG2 H 1.693 0.020 2
161 18 18 ARG HG3 H 1.643 0.020 2
162 18 18 ARG CA C 56.785 0.100 1
163 18 18 ARG CB C 30.917 0.100 1
164 18 18 ARG CD C 42.894 0.100 1
165 18 18 ARG CG C 27.282 0.100 1
166 18 18 ARG N N 115.789 0.100 1
167 19 19 ALA H H 8.521 0.020 1
168 19 19 ALA HA H 4.507 0.020 1
169 19 19 ALA HB H 1.248 0.020 1
170 19 19 ALA CA C 51.646 0.100 1
171 19 19 ALA CB C 19.919 0.100 1
172 19 19 ALA N N 123.834 0.100 1
173 20 20 SER H H 8.327 0.020 1
174 20 20 SER HA H 4.537 0.020 1
175 20 20 SER HB2 H 3.526 0.020 2
176 20 20 SER HB3 H 3.505 0.020 2
177 20 20 SER CA C 56.457 0.100 1
178 20 20 SER CB C 64.230 0.100 1
179 20 20 SER N N 115.552 0.100 1
180 21 21 CYS H H 8.254 0.020 1
181 21 21 CYS HA H 4.343 0.020 1
182 21 21 CYS HB2 H 3.535 0.020 2
183 21 21 CYS HB3 H 2.157 0.020 2
184 21 21 CYS CA C 58.104 0.100 1
185 21 21 CYS CB C 31.430 0.100 1
186 21 21 CYS N N 125.709 0.100 1
187 22 22 LYS H H 8.533 0.020 1
188 22 22 LYS HA H 3.980 0.020 1
189 22 22 LYS HB2 H 1.381 0.020 2
190 22 22 LYS HB3 H 1.166 0.020 2
191 22 22 LYS HD2 H 1.518 0.020 2
192 22 22 LYS HD3 H 1.477 0.020 2
193 22 22 LYS HE2 H 2.647 0.020 2
194 22 22 LYS HE3 H 2.422 0.020 2
195 22 22 LYS HG2 H 1.384 0.020 2
196 22 22 LYS HG3 H 1.177 0.020 2
197 22 22 LYS CA C 56.644 0.100 1
198 22 22 LYS CB C 30.831 0.100 1
199 22 22 LYS CD C 27.678 0.100 1
200 22 22 LYS CE C 41.324 0.100 1
201 22 22 LYS CG C 24.175 0.100 1
202 22 22 LYS N N 129.571 0.100 1
203 23 23 LYS H H 8.843 0.020 1
204 23 23 LYS HA H 4.751 0.020 1
205 23 23 LYS HB2 H 2.357 0.020 2
206 23 23 LYS HB3 H 2.080 0.020 2
207 23 23 LYS HD2 H 1.986 0.020 2
208 23 23 LYS HD3 H 1.817 0.020 2
209 23 23 LYS HE2 H 3.008 0.020 2
210 23 23 LYS HE3 H 3.010 0.020 2
211 23 23 LYS HG2 H 1.603 0.020 1
212 23 23 LYS HG3 H 1.603 0.020 1
213 23 23 LYS CA C 57.562 0.100 1
214 23 23 LYS CB C 33.606 0.100 1
215 23 23 LYS CD C 28.101 0.100 1
216 23 23 LYS CE C 42.226 0.100 1
217 23 23 LYS CG C 24.503 0.100 1
218 23 23 LYS N N 120.796 0.100 1
219 24 24 CYS H H 8.135 0.020 1
220 24 24 CYS HA H 5.095 0.020 1
221 24 24 CYS HB2 H 3.560 0.020 2
222 24 24 CYS HB3 H 3.016 0.020 2
223 24 24 CYS CA C 58.896 0.100 1
224 24 24 CYS CB C 31.507 0.100 1
225 24 24 CYS N N 116.749 0.100 1
226 25 25 SER H H 8.098 0.020 1
227 25 25 SER HA H 4.313 0.020 1
228 25 25 SER HB3 H 4.133 0.020 2
229 25 25 SER CA C 61.038 0.100 1
230 25 25 SER CB C 62.273 0.100 1
231 25 25 SER N N 115.676 0.100 1
232 26 26 GLU H H 8.359 0.020 1
233 26 26 GLU HA H 4.794 0.020 1
234 26 26 GLU HB2 H 2.415 0.020 2
235 26 26 GLU HB3 H 2.304 0.020 2
236 26 26 GLU HG2 H 2.576 0.020 2
237 26 26 GLU HG3 H 2.433 0.020 2
238 26 26 GLU CA C 55.137 0.100 1
239 26 26 GLU CB C 30.768 0.100 1
240 26 26 GLU CG C 35.948 0.100 1
241 26 26 GLU N N 121.043 0.100 1
242 27 27 SER H H 8.922 0.020 1
243 27 27 SER HA H 4.472 0.020 1
244 27 27 SER HB2 H 3.853 0.020 2
245 27 27 SER HB3 H 3.854 0.020 2
246 27 27 SER CA C 59.258 0.100 1
247 27 27 SER CB C 63.444 0.100 1
248 27 27 SER N N 116.799 0.100 1
249 28 28 ILE H H 8.374 0.020 1
250 28 28 ILE HA H 4.371 0.020 1
251 28 28 ILE HB H 1.535 0.020 1
252 28 28 ILE HD1 H 0.394 0.020 1
253 28 28 ILE HG12 H 1.237 0.020 2
254 28 28 ILE HG13 H -0.076 0.020 2
255 28 28 ILE HG2 H 0.764 0.020 1
256 28 28 ILE CA C 58.279 0.100 1
257 28 28 ILE CB C 38.081 0.100 1
258 28 28 ILE CD1 C 14.431 0.100 1
259 28 28 ILE CG1 C 26.352 0.100 1
260 28 28 ILE CG2 C 17.584 0.100 1
261 28 28 ILE N N 127.260 0.100 1
262 29 29 PRO HA H 4.517 0.020 1
263 29 29 PRO HB2 H 2.479 0.020 2
264 29 29 PRO HB3 H 1.929 0.020 2
265 29 29 PRO HD2 H 4.344 0.020 2
266 29 29 PRO HD3 H 3.928 0.020 2
267 29 29 PRO HG2 H 2.165 0.020 2
268 29 29 PRO HG3 H 2.123 0.020 2
269 29 29 PRO CA C 62.441 0.100 1
270 29 29 PRO CB C 32.420 0.100 1
271 29 29 PRO CD C 51.295 0.100 1
272 29 29 PRO CG C 27.082 0.100 1
273 30 30 LYS H H 8.746 0.020 1
274 30 30 LYS HA H 3.459 0.020 1
275 30 30 LYS HB2 H 1.659 0.020 2
276 30 30 LYS HB3 H 1.507 0.020 2
277 30 30 LYS HD2 H 1.745 0.020 2
278 30 30 LYS HD3 H 1.643 0.020 2
279 30 30 LYS HE2 H 3.045 0.020 2
280 30 30 LYS HE3 H 3.051 0.020 2
281 30 30 LYS HG2 H 1.461 0.020 2
282 30 30 LYS HG3 H 1.095 0.020 2
283 30 30 LYS CA C 58.300 0.100 1
284 30 30 LYS CB C 32.356 0.100 1
285 30 30 LYS CD C 29.125 0.100 1
286 30 30 LYS CE C 41.789 0.100 1
287 30 30 LYS CG C 24.674 0.100 1
288 30 30 LYS N N 124.319 0.100 1
289 31 31 ASP H H 9.429 0.020 1
290 31 31 ASP HA H 4.188 0.020 1
291 31 31 ASP HB2 H 3.257 0.020 2
292 31 31 ASP HB3 H 2.837 0.020 2
293 31 31 ASP CA C 57.466 0.100 1
294 31 31 ASP CB C 39.166 0.100 1
295 31 31 ASP N N 120.353 0.100 1
296 32 32 SER H H 7.892 0.020 1
297 32 32 SER HA H 4.655 0.020 1
298 32 32 SER HB2 H 4.142 0.020 2
299 32 32 SER HB3 H 4.014 0.020 2
300 32 32 SER CA C 58.385 0.100 1
301 32 32 SER CB C 64.675 0.100 1
302 32 32 SER N N 116.024 0.100 1
303 33 33 LEU H H 8.908 0.020 1
304 33 33 LEU HA H 4.537 0.020 1
305 33 33 LEU HB2 H 1.764 0.020 2
306 33 33 LEU HB3 H 1.581 0.020 2
307 33 33 LEU HD1 H 0.327 0.020 2
308 33 33 LEU HD2 H 0.477 0.020 2
309 33 33 LEU HG H 1.361 0.020 1
310 33 33 LEU CA C 55.681 0.100 1
311 33 33 LEU CB C 42.693 0.100 1
312 33 33 LEU CD1 C 25.590 0.100 2
313 33 33 LEU CD2 C 25.084 0.100 2
314 33 33 LEU CG C 26.582 0.100 1
315 33 33 LEU N N 123.485 0.100 1
316 34 34 ARG H H 9.381 0.020 1
317 34 34 ARG HA H 5.544 0.020 1
318 34 34 ARG HB2 H 2.011 0.020 2
319 34 34 ARG HB3 H 1.886 0.020 2
320 34 34 ARG HD2 H 2.516 0.020 2
321 34 34 ARG HD3 H 1.863 0.020 2
322 34 34 ARG HG2 H 1.563 0.020 2
323 34 34 ARG HG3 H 1.482 0.020 2
324 34 34 ARG CA C 53.529 0.100 1
325 34 34 ARG CB C 33.871 0.100 1
326 34 34 ARG CD C 44.059 0.100 1
327 34 34 ARG CG C 24.202 0.100 1
328 34 34 ARG N N 124.523 0.100 1
329 35 35 MET H H 8.660 0.020 1
330 35 35 MET HA H 5.720 0.020 1
331 35 35 MET HB2 H 1.291 0.020 2
332 35 35 MET HB3 H 1.230 0.020 2
333 35 35 MET HE H 1.102 0.020 1
334 35 35 MET HG2 H 2.119 0.020 2
335 35 35 MET HG3 H 1.831 0.020 2
336 35 35 MET CA C 53.120 0.100 1
337 35 35 MET CB C 37.155 0.100 1
338 35 35 MET CE C 15.648 0.100 1
339 35 35 MET CG C 31.997 0.100 1
340 35 35 MET N N 119.411 0.100 1
341 36 36 ALA H H 9.409 0.020 1
342 36 36 ALA HA H 5.821 0.020 1
343 36 36 ALA HB H -0.012 0.020 1
344 36 36 ALA CA C 49.282 0.100 1
345 36 36 ALA CB C 21.414 0.100 1
346 36 36 ALA N N 124.306 0.100 1
347 37 37 ILE H H 8.008 0.020 1
348 37 37 ILE HA H 4.721 0.020 1
349 37 37 ILE HB H 1.731 0.020 1
350 37 37 ILE HD1 H 0.730 0.020 1
351 37 37 ILE HG12 H 1.737 0.020 2
352 37 37 ILE HG13 H 1.060 0.020 2
353 37 37 ILE HG2 H 0.986 0.020 1
354 37 37 ILE CA C 59.729 0.100 1
355 37 37 ILE CB C 40.732 0.100 1
356 37 37 ILE CD1 C 13.062 0.100 1
357 37 37 ILE CG1 C 28.426 0.100 1
358 37 37 ILE CG2 C 16.288 0.100 1
359 37 37 ILE N N 117.035 0.100 1
360 38 38 MET H H 8.218 0.020 1
361 38 38 MET HA H 4.800 0.020 1
362 38 38 MET HB2 H 1.911 0.020 2
363 38 38 MET HB3 H 1.441 0.020 2
364 38 38 MET HE H 1.645 0.020 1
365 38 38 MET HG2 H 2.601 0.020 2
366 38 38 MET HG3 H 1.959 0.020 2
367 38 38 MET CA C 52.172 0.100 1
368 38 38 MET CB C 29.512 0.100 1
369 38 38 MET CE C 15.238 0.100 1
370 38 38 MET CG C 30.634 0.100 1
371 38 38 MET N N 125.143 0.100 1
372 39 39 VAL H H 8.732 0.020 1
373 39 39 VAL HA H 4.267 0.020 1
374 39 39 VAL HB H 1.660 0.020 1
375 39 39 VAL HG1 H 0.738 0.020 2
376 39 39 VAL HG2 H 0.286 0.020 2
377 39 39 VAL CA C 60.142 0.100 1
378 39 39 VAL CB C 34.341 0.100 1
379 39 39 VAL CG1 C 20.655 0.100 2
380 39 39 VAL CG2 C 18.733 0.100 2
381 39 39 VAL N N 123.069 0.100 1
382 40 40 GLN H H 8.569 0.020 1
383 40 40 GLN HA H 4.273 0.020 1
384 40 40 GLN HB2 H 2.001 0.020 2
385 40 40 GLN HB3 H 1.996 0.020 2
386 40 40 GLN HG2 H 2.381 0.020 2
387 40 40 GLN HG3 H 2.379 0.020 2
388 40 40 GLN CA C 55.662 0.100 1
389 40 40 GLN CB C 28.922 0.100 1
390 40 40 GLN CG C 32.859 0.100 1
391 40 40 GLN N N 124.147 0.100 1
392 41 41 SER H H 8.840 0.020 1
393 41 41 SER HA H 4.828 0.020 1
394 41 41 SER HB2 H 3.842 0.020 2
395 41 41 SER HB3 H 3.714 0.020 2
396 41 41 SER CA C 55.047 0.100 1
397 41 41 SER CB C 64.228 0.100 1
398 41 41 SER N N 121.884 0.100 1
399 42 42 PRO HA H 4.583 0.020 1
400 42 42 PRO HB2 H 2.404 0.020 2
401 42 42 PRO HB3 H 2.033 0.020 2
402 42 42 PRO HD2 H 3.938 0.020 2
403 42 42 PRO HD3 H 3.937 0.020 2
404 42 42 PRO HG2 H 2.135 0.020 2
405 42 42 PRO HG3 H 2.045 0.020 2
406 42 42 PRO CA C 63.607 0.100 1
407 42 42 PRO CB C 31.764 0.100 1
408 42 42 PRO CD C 50.626 0.100 1
409 42 42 PRO CG C 26.891 0.100 1
410 43 43 MET H H 8.120 0.020 1
411 43 43 MET HA H 4.462 0.020 1
412 43 43 MET HB2 H 2.027 0.020 2
413 43 43 MET HB3 H 1.868 0.020 2
414 43 43 MET HE H 2.132 0.020 1
415 43 43 MET HG2 H 2.555 0.020 2
416 43 43 MET HG3 H 2.400 0.020 2
417 43 43 MET CA C 55.359 0.100 1
418 43 43 MET CB C 32.702 0.100 1
419 43 43 MET CE C 16.552 0.100 1
420 43 43 MET CG C 32.030 0.100 1
421 43 43 MET N N 115.262 0.100 1
422 44 44 PHE H H 7.590 0.020 1
423 44 44 PHE HA H 4.758 0.020 1
424 44 44 PHE HB2 H 3.305 0.020 2
425 44 44 PHE HB3 H 3.042 0.020 2
426 44 44 PHE HD1 H 7.179 0.020 1
427 44 44 PHE HD2 H 7.179 0.020 1
428 44 44 PHE HE1 H 7.353 0.020 1
429 44 44 PHE HE2 H 7.353 0.020 1
430 44 44 PHE HZ H 7.292 0.020 1
431 44 44 PHE CA C 56.317 0.100 1
432 44 44 PHE CB C 39.659 0.100 1
433 44 44 PHE CD1 C 131.992 0.100 1
434 44 44 PHE CD2 C 131.992 0.100 1
435 44 44 PHE CE1 C 130.940 0.100 1
436 44 44 PHE CE2 C 130.940 0.100 1
437 44 44 PHE CZ C 129.402 0.100 1
438 44 44 PHE N N 116.651 0.100 1
439 45 45 ASP H H 8.446 0.020 1
440 45 45 ASP HA H 4.714 0.020 1
441 45 45 ASP HB2 H 2.776 0.020 2
442 45 45 ASP HB3 H 2.661 0.020 2
443 45 45 ASP CA C 53.650 0.100 1
444 45 45 ASP CB C 39.895 0.100 1
445 45 45 ASP N N 119.546 0.100 1
446 46 46 GLY H H 7.905 0.020 1
447 46 46 GLY HA2 H 4.078 0.020 1
448 46 46 GLY HA3 H 4.078 0.020 1
449 46 46 GLY CA C 44.420 0.100 1
450 46 46 GLY N N 110.250 0.100 1
451 47 47 LYS H H 8.350 0.020 1
452 47 47 LYS HA H 4.868 0.020 1
453 47 47 LYS HB2 H 1.622 0.020 2
454 47 47 LYS HB3 H 1.355 0.020 2
455 47 47 LYS HD2 H 1.435 0.020 1
456 47 47 LYS HD3 H 1.435 0.020 1
457 47 47 LYS HE2 H 2.885 0.020 1
458 47 47 LYS HE3 H 2.885 0.020 1
459 47 47 LYS HG2 H 1.435 0.020 2
460 47 47 LYS HG3 H 1.092 0.020 2
461 47 47 LYS CA C 54.828 0.100 1
462 47 47 LYS CB C 35.067 0.100 1
463 47 47 LYS CD C 28.888 0.100 1
464 47 47 LYS CE C 41.945 0.100 1
465 47 47 LYS CG C 25.172 0.100 1
466 47 47 LYS N N 118.597 0.100 1
467 48 48 VAL H H 9.058 0.020 1
468 48 48 VAL HA H 4.732 0.020 1
469 48 48 VAL HB H 2.134 0.020 1
470 48 48 VAL HG1 H 0.951 0.020 2
471 48 48 VAL HG2 H 0.867 0.020 2
472 48 48 VAL CA C 57.350 0.100 1
473 48 48 VAL CB C 33.959 0.100 1
474 48 48 VAL CG1 C 21.157 0.100 2
475 48 48 VAL CG2 C 18.828 0.100 2
476 48 48 VAL N N 118.116 0.100 1
477 49 49 PRO HA H 4.587 0.020 1
478 49 49 PRO HB2 H 1.096 0.020 2
479 49 49 PRO HB3 H 0.340 0.020 2
480 49 49 PRO HD2 H 3.824 0.020 2
481 49 49 PRO HD3 H 3.595 0.020 2
482 49 49 PRO HG2 H 2.257 0.020 2
483 49 49 PRO HG3 H 1.998 0.020 2
484 49 49 PRO CA C 62.065 0.100 1
485 49 49 PRO CB C 30.869 0.100 1
486 49 49 PRO CD C 50.125 0.100 1
487 49 49 PRO CG C 26.888 0.100 1
488 50 50 HIS H H 8.816 0.020 1
489 50 50 HIS HA H 4.790 0.020 1
490 50 50 HIS HB2 H 3.516 0.020 2
491 50 50 HIS HB3 H 2.760 0.020 2
492 50 50 HIS HD2 H 6.859 0.020 1
493 50 50 HIS HE1 H 7.801 0.020 1
494 50 50 HIS CA C 54.114 0.100 1
495 50 50 HIS CB C 31.465 0.100 1
496 50 50 HIS CD2 C 116.935 0.100 1
497 50 50 HIS CE1 C 137.840 0.100 1
498 50 50 HIS N N 124.998 0.100 1
499 51 51 TRP H H 8.190 0.020 1
500 51 51 TRP HA H 5.074 0.020 1
501 51 51 TRP HB2 H 3.003 0.020 2
502 51 51 TRP HB3 H 2.856 0.020 2
503 51 51 TRP HD1 H 7.297 0.020 1
504 51 51 TRP HE1 H 10.298 0.020 1
505 51 51 TRP HE3 H 7.323 0.020 1
506 51 51 TRP HH2 H 6.786 0.020 1
507 51 51 TRP HZ2 H 7.426 0.020 1
508 51 51 TRP HZ3 H 6.736 0.020 1
509 51 51 TRP CA C 57.178 0.100 1
510 51 51 TRP CB C 32.127 0.100 1
511 51 51 TRP CD1 C 127.858 0.100 1
512 51 51 TRP CE3 C 119.442 0.100 1
513 51 51 TRP CH2 C 122.840 0.100 1
514 51 51 TRP CZ2 C 114.704 0.100 1
515 51 51 TRP CZ3 C 121.537 0.100 1
516 51 51 TRP N N 121.062 0.100 1
517 51 51 TRP NE1 N 130.093 0.100 1
518 52 52 TYR H H 9.572 0.020 1
519 52 52 TYR HA H 5.913 0.020 1
520 52 52 TYR HB2 H 3.397 0.020 2
521 52 52 TYR HB3 H 3.016 0.020 2
522 52 52 TYR HD1 H 7.400 0.020 1
523 52 52 TYR HD2 H 7.400 0.020 1
524 52 52 TYR HE1 H 6.752 0.020 1
525 52 52 TYR HE2 H 6.752 0.020 1
526 52 52 TYR CA C 56.272 0.100 1
527 52 52 TYR CB C 42.903 0.100 1
528 52 52 TYR CD1 C 133.462 0.100 1
529 52 52 TYR CD2 C 133.462 0.100 1
530 52 52 TYR CE1 C 118.373 0.100 1
531 52 52 TYR CE2 C 118.373 0.100 1
532 52 52 TYR N N 116.106 0.100 1
533 53 53 HIS H H 8.880 0.020 1
534 53 53 HIS HA H 4.783 0.020 1
535 53 53 HIS HB2 H 3.974 0.020 2
536 53 53 HIS HB3 H 3.807 0.020 2
537 53 53 HIS HD2 H 7.924 0.020 1
538 53 53 HIS HE1 H 7.439 0.020 1
539 53 53 HIS CA C 59.711 0.100 1
540 53 53 HIS CB C 31.319 0.100 1
541 53 53 HIS CD2 C 118.686 0.100 1
542 53 53 HIS CE1 C 139.201 0.100 1
543 53 53 HIS N N 119.082 0.100 1
544 54 54 PHE H H 8.600 0.020 1
545 54 54 PHE HA H 4.079 0.020 1
546 54 54 PHE HB2 H 3.478 0.020 2
547 54 54 PHE HB3 H 3.276 0.020 2
548 54 54 PHE HD1 H 7.406 0.020 1
549 54 54 PHE HD2 H 7.406 0.020 1
550 54 54 PHE HE1 H 7.572 0.020 1
551 54 54 PHE HE2 H 7.572 0.020 1
552 54 54 PHE HZ H 7.288 0.020 1
553 54 54 PHE CA C 63.534 0.100 1
554 54 54 PHE CB C 39.103 0.100 1
555 54 54 PHE CD1 C 132.524 0.100 1
556 54 54 PHE CD2 C 132.524 0.100 1
557 54 54 PHE CE1 C 131.299 0.100 1
558 54 54 PHE CE2 C 131.299 0.100 1
559 54 54 PHE CZ C 128.995 0.100 1
560 54 54 PHE N N 123.313 0.100 1
561 55 55 SER H H 9.280 0.020 1
562 55 55 SER HA H 4.323 0.020 1
563 55 55 SER HB2 H 4.210 0.020 2
564 55 55 SER HB3 H 4.207 0.020 2
565 55 55 SER CA C 61.371 0.100 1
566 55 55 SER CB C 62.114 0.100 1
567 55 55 SER N N 109.789 0.100 1
568 56 56 CYS H H 7.066 0.020 1
569 56 56 CYS HA H 4.052 0.020 1
570 56 56 CYS HB2 H 3.421 0.020 2
571 56 56 CYS HB3 H 3.199 0.020 2
572 56 56 CYS CA C 62.880 0.100 1
573 56 56 CYS CB C 30.908 0.100 1
574 56 56 CYS N N 119.994 0.100 1
575 57 57 PHE H H 8.104 0.020 1
576 57 57 PHE HA H 3.184 0.020 1
577 57 57 PHE HB2 H 2.736 0.020 2
578 57 57 PHE HB3 H 2.378 0.020 2
579 57 57 PHE HD1 H 5.407 0.020 1
580 57 57 PHE HD2 H 5.407 0.020 1
581 57 57 PHE HE1 H 6.098 0.020 1
582 57 57 PHE HE2 H 6.098 0.020 1
583 57 57 PHE HZ H 6.180 0.020 1
584 57 57 PHE CA C 61.090 0.100 1
585 57 57 PHE CB C 39.108 0.100 1
586 57 57 PHE CD1 C 131.263 0.100 1
587 57 57 PHE CD2 C 131.263 0.100 1
588 57 57 PHE CE1 C 129.746 0.100 1
589 57 57 PHE CE2 C 129.746 0.100 1
590 57 57 PHE CZ C 128.459 0.100 1
591 57 57 PHE N N 118.136 0.100 1
592 58 58 TRP H H 6.612 0.020 1
593 58 58 TRP HA H 4.144 0.020 1
594 58 58 TRP HB2 H 3.655 0.020 2
595 58 58 TRP HB3 H 2.903 0.020 2
596 58 58 TRP HD1 H 7.123 0.020 1
597 58 58 TRP HE1 H 6.883 0.020 1
598 58 58 TRP HE3 H 7.785 0.020 1
599 58 58 TRP HH2 H 6.865 0.020 1
600 58 58 TRP HZ2 H 7.104 0.020 1
601 58 58 TRP HZ3 H 7.133 0.020 1
602 58 58 TRP CA C 56.748 0.100 1
603 58 58 TRP CB C 28.502 0.100 1
604 58 58 TRP CD1 C 129.334 0.100 1
605 58 58 TRP CE3 C 121.303 0.100 1
606 58 58 TRP CH2 C 123.320 0.100 1
607 58 58 TRP CZ2 C 112.356 0.100 1
608 58 58 TRP CZ3 C 121.641 0.100 1
609 58 58 TRP N N 115.189 0.100 1
610 58 58 TRP NE1 N 125.981 0.100 1
611 59 59 LYS H H 7.618 0.020 1
612 59 59 LYS HA H 4.376 0.020 1
613 59 59 LYS HB2 H 2.111 0.020 2
614 59 59 LYS HB3 H 1.931 0.020 2
615 59 59 LYS HD2 H 1.833 0.020 2
616 59 59 LYS HD3 H 1.727 0.020 2
617 59 59 LYS HE2 H 3.074 0.020 2
618 59 59 LYS HE3 H 3.082 0.020 2
619 59 59 LYS HG2 H 1.714 0.020 2
620 59 59 LYS HG3 H 1.565 0.020 2
621 59 59 LYS CA C 56.592 0.100 1
622 59 59 LYS CB C 32.571 0.100 1
623 59 59 LYS CD C 29.036 0.100 1
624 59 59 LYS CE C 42.035 0.100 1
625 59 59 LYS CG C 25.016 0.100 1
626 59 59 LYS N N 117.687 0.100 1
627 60 60 VAL H H 7.141 0.020 1
628 60 60 VAL HA H 4.047 0.020 1
629 60 60 VAL HB H 1.881 0.020 1
630 60 60 VAL HG1 H 0.763 0.020 2
631 60 60 VAL HG2 H 0.560 0.020 2
632 60 60 VAL CA C 62.526 0.100 1
633 60 60 VAL CB C 31.355 0.100 1
634 60 60 VAL CG1 C 20.965 0.100 2
635 60 60 VAL CG2 C 20.236 0.100 2
636 60 60 VAL N N 114.880 0.100 1
637 61 61 GLY H H 7.533 0.020 1
638 61 61 GLY HA2 H 3.980 0.020 2
639 61 61 GLY HA3 H 3.675 0.020 2
640 61 61 GLY CA C 45.441 0.100 1
641 61 61 GLY N N 106.929 0.100 1
642 62 62 HIS H H 7.520 0.020 1
643 62 62 HIS HA H 4.556 0.020 1
644 62 62 HIS HB2 H 2.759 0.020 2
645 62 62 HIS HB3 H 2.287 0.020 2
646 62 62 HIS HD2 H 6.295 0.020 1
647 62 62 HIS HE1 H 7.509 0.020 1
648 62 62 HIS CA C 55.811 0.100 1
649 62 62 HIS CB C 31.086 0.100 1
650 62 62 HIS CD2 C 119.275 0.100 1
651 62 62 HIS CE1 C 137.387 0.100 1
652 62 62 HIS N N 120.006 0.100 1
653 63 63 SER H H 8.542 0.020 1
654 63 63 SER HA H 4.731 0.020 1
655 63 63 SER HB2 H 3.830 0.020 2
656 63 63 SER HB3 H 3.827 0.020 2
657 63 63 SER CA C 56.867 0.100 1
658 63 63 SER CB C 63.721 0.100 1
659 63 63 SER N N 117.081 0.100 1
660 64 64 ILE H H 8.917 0.020 1
661 64 64 ILE HA H 4.239 0.020 1
662 64 64 ILE HB H 1.740 0.020 1
663 64 64 ILE HD1 H 0.073 0.020 1
664 64 64 ILE HG12 H 1.219 0.020 2
665 64 64 ILE HG13 H 0.630 0.020 2
666 64 64 ILE HG2 H 0.587 0.020 1
667 64 64 ILE CA C 60.408 0.100 1
668 64 64 ILE CB C 39.942 0.100 1
669 64 64 ILE CD1 C 12.805 0.100 1
670 64 64 ILE CG1 C 26.870 0.100 1
671 64 64 ILE CG2 C 17.264 0.100 1
672 64 64 ILE N N 126.224 0.100 1
673 65 65 ARG H H 9.033 0.020 1
674 65 65 ARG HA H 4.266 0.020 1
675 65 65 ARG HB2 H 1.756 0.020 2
676 65 65 ARG HB3 H 1.528 0.020 2
677 65 65 ARG HD2 H 3.197 0.020 1
678 65 65 ARG HD3 H 3.197 0.020 1
679 65 65 ARG HG2 H 1.510 0.020 2
680 65 65 ARG HG3 H 1.427 0.020 2
681 65 65 ARG CA C 56.907 0.100 1
682 65 65 ARG CB C 31.110 0.100 1
683 65 65 ARG CD C 42.609 0.100 1
684 65 65 ARG CG C 26.773 0.100 1
685 65 65 ARG N N 127.100 0.100 1
686 66 66 HIS H H 8.820 0.020 1
687 66 66 HIS HA H 5.268 0.020 1
688 66 66 HIS HB2 H 3.172 0.020 2
689 66 66 HIS HB3 H 3.173 0.020 2
690 66 66 HIS HD2 H 7.174 0.020 1
691 66 66 HIS HE1 H 8.093 0.020 1
692 66 66 HIS CA C 51.972 0.100 1
693 66 66 HIS CB C 29.946 0.100 1
694 66 66 HIS CD2 C 121.000 0.100 1
695 66 66 HIS CE1 C 137.397 0.100 1
696 66 66 HIS N N 116.359 0.100 1
697 67 67 PRO HA H 3.878 0.020 1
698 67 67 PRO HB2 H 1.773 0.020 2
699 67 67 PRO HB3 H 1.452 0.020 2
700 67 67 PRO HD2 H 3.973 0.020 2
701 67 67 PRO HD3 H 3.357 0.020 2
702 67 67 PRO HG2 H 1.911 0.020 2
703 67 67 PRO HG3 H 1.776 0.020 2
704 67 67 PRO CA C 65.386 0.100 1
705 67 67 PRO CB C 31.177 0.100 1
706 67 67 PRO CD C 49.706 0.100 1
707 67 67 PRO CG C 27.247 0.100 1
708 68 68 ASP H H 8.584 0.020 1
709 68 68 ASP HA H 3.302 0.020 1
710 68 68 ASP HB2 H 2.208 0.020 2
711 68 68 ASP HB3 H 2.455 0.020 2
712 68 68 ASP CA C 55.144 0.100 1
713 68 68 ASP CB C 38.623 0.100 1
714 68 68 ASP N N 111.394 0.100 1
715 69 69 VAL H H 7.231 0.020 1
716 69 69 VAL HA H 4.345 0.020 1
717 69 69 VAL HB H 2.199 0.020 1
718 69 69 VAL HG1 H 0.962 0.020 2
719 69 69 VAL HG2 H 0.958 0.020 2
720 69 69 VAL CA C 62.436 0.100 1
721 69 69 VAL CB C 33.228 0.100 1
722 69 69 VAL CG1 C 20.927 0.100 2
723 69 69 VAL CG2 C 20.250 0.100 2
724 69 69 VAL N N 115.047 0.100 1
725 70 70 GLU H H 7.941 0.020 1
726 70 70 GLU HA H 4.514 0.020 1
727 70 70 GLU HB2 H 2.435 0.020 2
728 70 70 GLU HB3 H 1.831 0.020 2
729 70 70 GLU HG2 H 2.604 0.020 2
730 70 70 GLU HG3 H 2.446 0.020 2
731 70 70 GLU CA C 57.638 0.100 1
732 70 70 GLU CB C 33.010 0.100 1
733 70 70 GLU CG C 38.130 0.100 1
734 70 70 GLU N N 116.133 0.100 1
735 71 71 VAL H H 7.914 0.020 1
736 71 71 VAL HA H 4.395 0.020 1
737 71 71 VAL HB H 2.492 0.020 1
738 71 71 VAL HG1 H 0.853 0.020 2
739 71 71 VAL HG2 H 0.841 0.020 2
740 71 71 VAL CA C 60.385 0.100 1
741 71 71 VAL CB C 31.307 0.100 1
742 71 71 VAL CG1 C 22.259 0.100 2
743 71 71 VAL CG2 C 21.282 0.100 2
744 71 71 VAL N N 117.035 0.100 1
745 72 72 ASP H H 9.137 0.020 1
746 72 72 ASP HA H 4.669 0.020 1
747 72 72 ASP HB2 H 2.848 0.020 2
748 72 72 ASP HB3 H 2.856 0.020 2
749 72 72 ASP CA C 55.769 0.100 1
750 72 72 ASP CB C 41.936 0.100 1
751 72 72 ASP N N 131.966 0.100 1
752 73 73 GLY H H 8.763 0.020 1
753 73 73 GLY HA2 H 4.992 0.020 2
754 73 73 GLY HA3 H 3.965 0.020 2
755 73 73 GLY CA C 45.065 0.100 1
756 73 73 GLY N N 113.723 0.100 1
757 74 74 PHE H H 7.692 0.020 1
758 74 74 PHE HA H 3.697 0.020 1
759 74 74 PHE HB2 H 3.299 0.020 2
760 74 74 PHE HB3 H 3.215 0.020 2
761 74 74 PHE HD1 H 7.049 0.020 1
762 74 74 PHE HD2 H 7.049 0.020 1
763 74 74 PHE HE1 H 7.391 0.020 1
764 74 74 PHE HE2 H 7.391 0.020 1
765 74 74 PHE HZ H 7.241 0.020 1
766 74 74 PHE CA C 62.370 0.100 1
767 74 74 PHE CB C 40.051 0.100 1
768 74 74 PHE CD1 C 131.284 0.100 1
769 74 74 PHE CD2 C 131.284 0.100 1
770 74 74 PHE CE1 C 131.044 0.100 1
771 74 74 PHE CE2 C 131.044 0.100 1
772 74 74 PHE CZ C 129.637 0.100 1
773 74 74 PHE N N 122.856 0.100 1
774 75 75 SER H H 8.785 0.020 1
775 75 75 SER HA H 4.106 0.020 1
776 75 75 SER HB2 H 4.211 0.020 2
777 75 75 SER HB3 H 4.180 0.020 2
778 75 75 SER CA C 60.102 0.100 1
779 75 75 SER CB C 62.747 0.100 1
780 75 75 SER N N 109.522 0.100 1
781 76 76 GLU H H 7.464 0.020 1
782 76 76 GLU HA H 4.453 0.020 1
783 76 76 GLU HB2 H 2.411 0.020 2
784 76 76 GLU HB3 H 1.969 0.020 2
785 76 76 GLU HG2 H 2.395 0.020 2
786 76 76 GLU HG3 H 2.344 0.020 2
787 76 76 GLU CA C 56.044 0.100 1
788 76 76 GLU CB C 29.575 0.100 1
789 76 76 GLU CG C 37.025 0.100 1
790 76 76 GLU N N 118.392 0.100 1
791 77 77 LEU H H 7.147 0.020 1
792 77 77 LEU HA H 4.403 0.020 1
793 77 77 LEU HB2 H 1.696 0.020 2
794 77 77 LEU HB3 H 1.388 0.020 2
795 77 77 LEU HD1 H 0.527 0.020 2
796 77 77 LEU HD2 H 0.208 0.020 2
797 77 77 LEU HG H 1.748 0.020 1
798 77 77 LEU CA C 53.899 0.100 1
799 77 77 LEU CB C 42.543 0.100 1
800 77 77 LEU CD1 C 25.285 0.100 2
801 77 77 LEU CD2 C 20.865 0.100 2
802 77 77 LEU CG C 25.360 0.100 1
803 77 77 LEU N N 118.877 0.100 1
804 78 78 ARG H H 8.792 0.020 1
805 78 78 ARG HA H 4.417 0.020 1
806 78 78 ARG HB2 H 2.189 0.020 2
807 78 78 ARG HB3 H 1.952 0.020 2
808 78 78 ARG HD2 H 3.411 0.020 2
809 78 78 ARG HD3 H 3.272 0.020 2
810 78 78 ARG HG2 H 2.060 0.020 2
811 78 78 ARG HG3 H 1.844 0.020 2
812 78 78 ARG CA C 57.043 0.100 1
813 78 78 ARG CB C 31.014 0.100 1
814 78 78 ARG CD C 42.988 0.100 1
815 78 78 ARG CG C 28.409 0.100 1
816 78 78 ARG N N 120.700 0.100 1
817 79 79 TRP H H 9.210 0.020 1
818 79 79 TRP HA H 4.102 0.020 1
819 79 79 TRP HB2 H 3.546 0.020 2
820 79 79 TRP HB3 H 3.329 0.020 2
821 79 79 TRP HD1 H 7.377 0.020 1
822 79 79 TRP HE1 H 10.200 0.020 1
823 79 79 TRP HE3 H 7.616 0.020 1
824 79 79 TRP HH2 H 7.281 0.020 1
825 79 79 TRP HZ2 H 7.504 0.020 1
826 79 79 TRP HZ3 H 7.232 0.020 1
827 79 79 TRP CA C 61.773 0.100 1
828 79 79 TRP CB C 28.695 0.100 1
829 79 79 TRP CD1 C 127.025 0.100 1
830 79 79 TRP CE3 C 120.372 0.100 1
831 79 79 TRP CH2 C 124.419 0.100 1
832 79 79 TRP CZ2 C 114.339 0.100 1
833 79 79 TRP CZ3 C 121.954 0.100 1
834 79 79 TRP N N 125.048 0.100 1
835 79 79 TRP NE1 N 129.790 0.100 1
836 80 80 ASP H H 9.071 0.020 1
837 80 80 ASP HA H 4.062 0.020 1
838 80 80 ASP HB2 H 2.526 0.020 2
839 80 80 ASP HB3 H 2.529 0.020 2
840 80 80 ASP CA C 56.877 0.100 1
841 80 80 ASP CB C 39.134 0.100 1
842 80 80 ASP N N 115.666 0.100 1
843 81 81 ASP H H 7.258 0.020 1
844 81 81 ASP HA H 4.734 0.020 1
845 81 81 ASP HB2 H 2.721 0.020 2
846 81 81 ASP HB3 H 2.428 0.020 2
847 81 81 ASP CA C 56.684 0.100 1
848 81 81 ASP CB C 40.875 0.100 1
849 81 81 ASP N N 120.099 0.100 1
850 82 82 GLN H H 8.202 0.020 1
851 82 82 GLN HA H 3.348 0.020 1
852 82 82 GLN HB2 H 2.018 0.020 2
853 82 82 GLN HB3 H 1.725 0.020 2
854 82 82 GLN HG2 H 1.186 0.020 2
855 82 82 GLN HG3 H 1.183 0.020 2
856 82 82 GLN CA C 59.544 0.100 1
857 82 82 GLN CB C 27.116 0.100 1
858 82 82 GLN CG C 33.899 0.100 1
859 82 82 GLN N N 121.711 0.100 1
860 83 83 GLN H H 7.687 0.020 1
861 83 83 GLN HA H 3.868 0.020 1
862 83 83 GLN HB2 H 1.962 0.020 2
863 83 83 GLN HB3 H 1.881 0.020 2
864 83 83 GLN HG2 H 1.734 0.020 2
865 83 83 GLN HG3 H 1.595 0.020 2
866 83 83 GLN CA C 57.682 0.100 1
867 83 83 GLN CB C 27.415 0.100 1
868 83 83 GLN CG C 32.581 0.100 1
869 83 83 GLN N N 115.318 0.100 1
870 84 84 LYS H H 7.634 0.020 1
871 84 84 LYS HA H 4.126 0.020 1
872 84 84 LYS HB2 H 1.985 0.020 2
873 84 84 LYS HB3 H 1.958 0.020 2
874 84 84 LYS HD2 H 1.552 0.020 2
875 84 84 LYS HD3 H 1.524 0.020 2
876 84 84 LYS HE2 H 2.790 0.020 2
877 84 84 LYS HE3 H 2.691 0.020 2
878 84 84 LYS HG2 H 1.576 0.020 2
879 84 84 LYS HG3 H 1.239 0.020 2
880 84 84 LYS CA C 59.446 0.100 1
881 84 84 LYS CB C 32.399 0.100 1
882 84 84 LYS CD C 29.169 0.100 1
883 84 84 LYS CE C 41.242 0.100 1
884 84 84 LYS CG C 24.202 0.100 1
885 84 84 LYS N N 120.408 0.100 1
886 85 85 VAL H H 8.521 0.020 1
887 85 85 VAL HA H 3.828 0.020 1
888 85 85 VAL HB H 2.580 0.020 1
889 85 85 VAL HG1 H 1.252 0.020 2
890 85 85 VAL HG2 H 1.209 0.020 2
891 85 85 VAL CA C 67.305 0.100 1
892 85 85 VAL CB C 31.155 0.100 1
893 85 85 VAL CG1 C 22.956 0.100 2
894 85 85 VAL CG2 C 21.322 0.100 2
895 85 85 VAL N N 121.392 0.100 1
896 86 86 LYS H H 8.322 0.020 1
897 86 86 LYS HA H 3.899 0.020 1
898 86 86 LYS HB2 H 2.006 0.020 2
899 86 86 LYS HB3 H 1.956 0.020 2
900 86 86 LYS HD2 H 1.852 0.020 2
901 86 86 LYS HD3 H 1.753 0.020 2
902 86 86 LYS HE2 H 3.065 0.020 2
903 86 86 LYS HE3 H 3.067 0.020 2
904 86 86 LYS HG2 H 1.753 0.020 2
905 86 86 LYS HG3 H 1.424 0.020 2
906 86 86 LYS CA C 60.426 0.100 1
907 86 86 LYS CB C 32.573 0.100 1
908 86 86 LYS CD C 29.426 0.100 1
909 86 86 LYS CE C 41.488 0.100 1
910 86 86 LYS CG C 25.296 0.100 1
911 86 86 LYS N N 118.590 0.100 1
912 87 87 LYS H H 8.703 0.020 1
913 87 87 LYS HA H 4.088 0.020 1
914 87 87 LYS HB2 H 1.941 0.020 2
915 87 87 LYS HB3 H 1.869 0.020 2
916 87 87 LYS HD2 H 1.688 0.020 2
917 87 87 LYS HD3 H 1.685 0.020 2
918 87 87 LYS HE2 H 2.986 0.020 2
919 87 87 LYS HE3 H 2.987 0.020 2
920 87 87 LYS HG2 H 1.578 0.020 2
921 87 87 LYS HG3 H 1.521 0.020 2
922 87 87 LYS CA C 58.541 0.100 1
923 87 87 LYS CB C 31.833 0.100 1
924 87 87 LYS CD C 28.688 0.100 1
925 87 87 LYS CE C 41.796 0.100 1
926 87 87 LYS CG C 24.777 0.100 1
927 87 87 LYS N N 117.769 0.100 1
928 88 88 THR H H 7.898 0.020 1
929 88 88 THR HA H 3.668 0.020 1
930 88 88 THR HB H 3.567 0.020 1
931 88 88 THR HG2 H -0.040 0.020 1
932 88 88 THR CA C 66.107 0.100 1
933 88 88 THR CB C 68.133 0.100 1
934 88 88 THR CG2 C 19.118 0.100 1
935 88 88 THR N N 116.296 0.100 1
936 89 89 ALA H H 7.893 0.020 1
937 89 89 ALA HA H 3.828 0.020 1
938 89 89 ALA HB H 1.531 0.020 1
939 89 89 ALA CA C 54.251 0.100 1
940 89 89 ALA CB C 17.616 0.100 1
941 89 89 ALA N N 123.442 0.100 1
942 90 90 GLU H H 7.745 0.020 1
943 90 90 GLU HA H 4.116 0.020 1
944 90 90 GLU HB2 H 2.103 0.020 2
945 90 90 GLU HB3 H 2.104 0.020 2
946 90 90 GLU HG2 H 2.500 0.020 2
947 90 90 GLU HG3 H 2.332 0.020 2
948 90 90 GLU CA C 57.791 0.100 1
949 90 90 GLU CB C 29.496 0.100 1
950 90 90 GLU CG C 36.139 0.100 1
951 90 90 GLU N N 116.816 0.100 1
952 91 91 ALA H H 7.546 0.020 1
953 91 91 ALA HA H 4.331 0.020 1
954 91 91 ALA HB H 1.509 0.020 1
955 91 91 ALA CA C 52.746 0.100 1
956 91 91 ALA CB C 18.592 0.100 1
957 91 91 ALA N N 121.239 0.100 1
958 92 92 GLY H H 7.989 0.020 1
959 92 92 GLY HA2 H 4.015 0.020 2
960 92 92 GLY HA3 H 4.031 0.020 2
961 92 92 GLY CA C 45.436 0.100 1
962 92 92 GLY N N 106.783 0.100 1
963 93 93 GLY H H 7.992 0.020 1
964 93 93 GLY HA2 H 4.169 0.020 2
965 93 93 GLY HA3 H 3.783 0.020 2
966 93 93 GLY CA C 44.752 0.100 1
967 93 93 GLY N N 107.419 0.100 1
968 94 94 VAL H H 7.939 0.020 1
969 94 94 VAL HA H 4.217 0.020 1
970 94 94 VAL HB H 2.186 0.020 1
971 94 94 VAL HG1 H 1.004 0.020 2
972 94 94 VAL HG2 H 1.003 0.020 2
973 94 94 VAL CA C 62.043 0.100 1
974 94 94 VAL CB C 32.239 0.100 1
975 94 94 VAL CG1 C 20.265 0.100 2
976 94 94 VAL CG2 C 21.018 0.100 2
977 94 94 VAL N N 118.519 0.100 1
978 95 95 THR H H 8.255 0.020 1
979 95 95 THR HA H 4.430 0.020 1
980 95 95 THR HB H 4.284 0.020 1
981 95 95 THR HG2 H 1.253 0.020 1
982 95 95 THR CA C 61.576 0.100 1
983 95 95 THR CB C 69.637 0.100 1
984 95 95 THR CG2 C 21.267 0.100 1
985 95 95 THR N N 117.405 0.100 1
986 96 96 GLY H H 8.420 0.020 1
987 96 96 GLY HA2 H 4.046 0.020 1
988 96 96 GLY HA3 H 4.046 0.020 1
989 96 96 GLY CA C 45.048 0.100 1
990 96 96 GLY N N 111.253 0.100 1
991 97 97 LYS H H 8.313 0.020 1
992 97 97 LYS HA H 4.412 0.020 1
993 97 97 LYS HB2 H 1.924 0.020 2
994 97 97 LYS HB3 H 1.814 0.020 2
995 97 97 LYS HD2 H 1.739 0.020 2
996 97 97 LYS HD3 H 1.740 0.020 2
997 97 97 LYS HE2 H 3.058 0.020 2
998 97 97 LYS HE3 H 3.057 0.020 2
999 97 97 LYS HG2 H 1.492 0.020 2
1000 97 97 LYS HG3 H 1.494 0.020 2
1001 97 97 LYS CA C 56.061 0.100 1
1002 97 97 LYS CB C 32.711 0.100 1
1003 97 97 LYS CD C 28.723 0.100 1
1004 97 97 LYS CE C 41.843 0.100 1
1005 97 97 LYS CG C 24.342 0.100 1
1006 97 97 LYS N N 120.909 0.100 1
1007 98 98 GLY H H 8.570 0.020 1
1008 98 98 GLY HA2 H 4.024 0.020 1
1009 98 98 GLY HA3 H 4.024 0.020 1
1010 98 98 GLY CA C 45.102 0.100 1
1011 98 98 GLY N N 110.274 0.100 1
1012 99 99 GLN H H 8.371 0.020 1
1013 99 99 GLN HA H 4.417 0.020 1
1014 99 99 GLN HB2 H 2.201 0.020 2
1015 99 99 GLN HB3 H 2.033 0.020 2
1016 99 99 GLN HG2 H 2.399 0.020 2
1017 99 99 GLN HG3 H 2.387 0.020 2
1018 99 99 GLN CA C 55.635 0.100 1
1019 99 99 GLN CB C 29.093 0.100 1
1020 99 99 GLN CG C 32.779 0.100 1
1021 99 99 GLN N N 119.999 0.100 1
1022 100 100 ASP H H 8.461 0.020 1
1023 100 100 ASP HA H 4.660 0.020 1
1024 100 100 ASP HB2 H 2.746 0.020 1
1025 100 100 ASP HB3 H 2.746 0.020 1
1026 100 100 ASP CA C 54.289 0.100 1
1027 100 100 ASP CB C 40.890 0.100 1
1028 100 100 ASP N N 121.038 0.100 1
1029 101 101 GLY H H 8.355 0.020 1
1030 101 101 GLY HA2 H 4.020 0.020 2
1031 101 101 GLY HA3 H 4.021 0.020 2
1032 101 101 GLY CA C 45.202 0.100 1
1033 101 101 GLY N N 109.032 0.100 1
1034 102 102 ILE H H 8.063 0.020 1
1035 102 102 ILE HA H 4.244 0.020 1
1036 102 102 ILE HB H 1.975 0.020 1
1037 102 102 ILE HD1 H 0.917 0.020 1
1038 102 102 ILE HG12 H 1.511 0.020 2
1039 102 102 ILE HG13 H 1.242 0.020 2
1040 102 102 ILE HG2 H 0.980 0.020 1
1041 102 102 ILE CA C 61.207 0.100 1
1042 102 102 ILE CB C 38.165 0.100 1
1043 102 102 ILE CD1 C 12.637 0.100 1
1044 102 102 ILE CG1 C 26.937 0.100 1
1045 102 102 ILE CG2 C 17.157 0.100 1
1046 102 102 ILE N N 120.086 0.100 1
1047 103 103 GLY H H 8.597 0.020 1
1048 103 103 GLY HA2 H 4.048 0.020 1
1049 103 103 GLY HA3 H 4.048 0.020 1
1050 103 103 GLY CA C 45.007 0.100 1
1051 103 103 GLY N N 112.839 0.100 1
1052 104 104 SER H H 8.222 0.020 1
1053 104 104 SER HA H 4.515 0.020 1
1054 104 104 SER HB2 H 3.918 0.020 2
1055 104 104 SER HB3 H 3.919 0.020 2
1056 104 104 SER CA C 57.998 0.100 1
1057 104 104 SER CB C 63.666 0.100 1
1058 104 104 SER N N 115.843 0.100 1
1059 105 105 LYS H H 8.392 0.020 1
1060 105 105 LYS HA H 4.421 0.020 1
1061 105 105 LYS HB2 H 1.924 0.020 2
1062 105 105 LYS HB3 H 1.819 0.020 2
1063 105 105 LYS HD2 H 1.740 0.020 2
1064 105 105 LYS HD3 H 1.742 0.020 2
1065 105 105 LYS HE2 H 3.061 0.020 1
1066 105 105 LYS HE3 H 3.061 0.020 1
1067 105 105 LYS HG2 H 1.492 0.020 1
1068 105 105 LYS HG3 H 1.492 0.020 1
1069 105 105 LYS CA C 55.833 0.100 1
1070 105 105 LYS CB C 32.866 0.100 1
1071 105 105 LYS CD C 28.674 0.100 1
1072 105 105 LYS CG C 24.270 0.100 1
1073 105 105 LYS N N 123.302 0.100 1
1074 106 106 ALA H H 8.394 0.020 1
1075 106 106 ALA HA H 4.407 0.020 1
1076 106 106 ALA HB H 1.440 0.020 1
1077 106 106 ALA CA C 52.113 0.100 1
1078 106 106 ALA CB C 18.962 0.100 1
1079 106 106 ALA N N 126.544 0.100 1
1080 107 107 GLU H H 7.980 0.020 1
1081 107 107 GLU HA H 4.175 0.020 1
1082 107 107 GLU HB2 H 2.109 0.020 2
1083 107 107 GLU HB3 H 1.950 0.020 2
1084 107 107 GLU CA C 57.605 0.100 1
1085 107 107 GLU CB C 30.954 0.100 1
1086 107 107 GLU N N 125.564 0.100 1
stop_
save_