data_4782
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 13C and 15N NMR assignments of the C-type lectin TC14
;
_BMRB_accession_number 4782
_BMRB_flat_file_name bmr4782.str
_Entry_type original
_Submission_date 2000-07-11
_Accession_date 2000-07-11
_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 Legge Glen B. .
2 Poget Sebastien F. .
3 Proctor Mark R. .
4 Freund Stefan M.V. .
5 Bycroft Mark . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 585
"13C chemical shifts" 404
"15N chemical shifts" 125
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2000-11-29 original author .
stop_
_Original_release_date 2000-11-29
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Letter to the Editor:
1H, 13C and 15N NMR assignments of the C-type lectin TC14
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Legge Glen B. .
2 Poget Sebastien F. .
3 Proctor Mark R. .
4 Freund Stefan M.V. .
5 Bycroft Mark . .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_volume 18
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 283
_Page_last 284
_Year 2000
_Details .
save_
#######################################
# Cited references within the entry #
#######################################
save_ref_1
_Saveframe_category citation
_Citation_full
;
Poget SF, Legge GB, Proctor MR, Butler PJ, Bycroft M, Williams RL. Protein Structure,
The structure of a tunicate C-type lectin from Polyandrocarpa misakiensis complexed
with D -galactose. J Mol Biol. 1999 Jul 23;290(4):867-79. PMID: 10398588; UI:
99329135
;
_Citation_title 'The structure of a tunicate C-type lectin from Polyandrocarpa misakiensis complexed with D -galactose.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 10398588
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Poget 'S. F.' F. .
2 Legge 'G. B.' B. .
3 Proctor 'M. R.' R. .
4 Butler 'P. J.' J. .
5 Bycroft M. . .
6 Williams 'R. L.' L. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_name_full 'Journal of molecular biology'
_Journal_volume 290
_Journal_issue 4
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 867
_Page_last 879
_Year 1999
_Details
;
C-type lectins are calcium-dependent carbohydrate-recognising proteins.
Isothermal titration calorimetry of the C-type Polyandrocarpa lectin (TC14)
from the tunicate Polyandrocarpa misakiensis revealed the presence of a single
calcium atom per monomer with a dissociation constant of 2.6 microM, and
confirmed the specificity of TC14 for D -galactose and related monosaccharides.
We have determined the 2.2 A X-ray crystal structure of Polyandrocarpa lectin
complexed with D -galactose. Analytical ultracentrifugation revealed that TC14
behaves as a dimer in solution. This is reflected by the presence of two
molecules in the asymmetric unit with the dimeric interface formed by
antiparallel pairing of the two N-terminal beta-strands and hydrophobic
interactions. TC14 adopts a typical C-type lectin fold with differences in
structure from other C-type lectins mainly in the diverse loop regions and in
the second alpha-helix, which is involved in the formation of the dimeric
interface. The D -galactose is bound through coordination of the 3 and
4-hydroxyl oxygen atoms with a bound calcium atom. Additional hydrogen bonds
are formed directly between serine, aspartate and glutamate side-chains of the
protein and the sugar 3 and 4-hydroxyl groups. Comparison of the galactose
binding by TC14 with the mannose binding by rat mannose-binding protein reveals
how monosaccharide specificity is achieved in this lectin. A tryptophan
side-chain close to the binding site and the distribution of hydrogen-bond
acceptors and donors around the 3 and 4-hydroxyl groups of the sugar are
essential determinants of specificity. These elements are, however, arranged in
a very different way than in an engineered galactose-specific mutant of MBPA.
Possible biological functions can more easily be understood from the fact that
TC14 is a dimer under physiological conditions.
;
save_
##################################
# Molecular system description #
##################################
save_system_TC14
_Saveframe_category molecular_system
_Mol_system_name 'Polyandrocarpa lectin'
_Abbreviation_common TC14
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'TC14 subunit 1' $TC14
'TC14 subunit 2' $TC14
'CA 1' $CA
'CA 2' $CA
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state dimer
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
loop_
_Magnetic_equivalence_ID
_Magnetically_equivalent_system_component
1 'TC14 subunit 1'
1 'TC14 subunit 2'
2 'CA 1'
2 'CA 2'
stop_
loop_
_Biological_function
'Calcium-dependent D-galactose binding'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_TC14
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Polyandrocarpa lectin'
_Abbreviation_common TC14
_Molecular_mass 14031
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 125
_Mol_residue_sequence
;
MDYEILFSDETMNYADAGTY
CQSRGMALVSSAMRDSTMVK
AILAFTEVKGHDYWVGADNL
QDGAYNFLWNDGVSLPTDSD
LWSPNEPSNPQSWQLCVQIW
SKYNLLDDVGCGGARRVICE
KELDD
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 ASP 3 TYR 4 GLU 5 ILE
6 LEU 7 PHE 8 SER 9 ASP 10 GLU
11 THR 12 MET 13 ASN 14 TYR 15 ALA
16 ASP 17 ALA 18 GLY 19 THR 20 TYR
21 CYS 22 GLN 23 SER 24 ARG 25 GLY
26 MET 27 ALA 28 LEU 29 VAL 30 SER
31 SER 32 ALA 33 MET 34 ARG 35 ASP
36 SER 37 THR 38 MET 39 VAL 40 LYS
41 ALA 42 ILE 43 LEU 44 ALA 45 PHE
46 THR 47 GLU 48 VAL 49 LYS 50 GLY
51 HIS 52 ASP 53 TYR 54 TRP 55 VAL
56 GLY 57 ALA 58 ASP 59 ASN 60 LEU
61 GLN 62 ASP 63 GLY 64 ALA 65 TYR
66 ASN 67 PHE 68 LEU 69 TRP 70 ASN
71 ASP 72 GLY 73 VAL 74 SER 75 LEU
76 PRO 77 THR 78 ASP 79 SER 80 ASP
81 LEU 82 TRP 83 SER 84 PRO 85 ASN
86 GLU 87 PRO 88 SER 89 ASN 90 PRO
91 GLN 92 SER 93 TRP 94 GLN 95 LEU
96 CYS 97 VAL 98 GLN 99 ILE 100 TRP
101 SER 102 LYS 103 TYR 104 ASN 105 LEU
106 LEU 107 ASP 108 ASP 109 VAL 110 GLY
111 CYS 112 GLY 113 GLY 114 ALA 115 ARG
116 ARG 117 VAL 118 ILE 119 CYS 120 GLU
121 LYS 122 GLU 123 LEU 124 ASP 125 ASP
stop_
_Sequence_homology_query_date 2008-08-19
_Sequence_homology_query_revised_last_date 2008-08-19
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
SWISS-PROT P16108 Lectin 100.00 125 100.00 100.00 2.47e-68
DBJ BAB16304 'C-type lectin TC14-1 [Polyandrocarpa misakiensis]' 100.00 145 100.00 100.00 8.27e-69
DBJ BAA13567 'TC14-1 [Polyandrocarpa misakiensis]' 93.60 117 100.00 100.00 1.77e-63
PDB 1TLG 'Structure Of A Tunicate C-Type Lectin Complexed With D- Galactose' 100.00 125 100.00 100.00 2.47e-68
PDB 1BYF 'Structure Of Tc14; A C-Type Lectin From The Tunicate Polyandrocarpa Misakiensis' 100.00 125 100.00 100.00 2.47e-68
stop_
save_
#############
# Ligands #
#############
save_CA
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "CA (CALCIUM ION)"
_BMRB_code .
_PDB_code CA
_Molecular_mass 40.078
_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 Jul 19 10:53:37 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
CA CA CA . 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
$TC14 . 7723 Eukaryota Metazoa Polyandrocarpa misakiensis
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
$TC14 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$TC14 1.5 mM .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$TC14 1.5 mM [U-15N]
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$TC14 1.5 mM '[U-13C; U-15N]'
stop_
save_
############################
# Computer software used #
############################
save_FELIX
_Saveframe_category software
_Name FELIX
_Version 2.30
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AMX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_CBCA(CO)NH_1
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_Sample_label .
save_
save_HNCA_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_Sample_label .
save_
save_HNCACB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label .
save_
save_HBHA(CBCACO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HBHA(CBCACO)NH
_Sample_label .
save_
save_1H-15N_TOCSY-HMQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N TOCSY-HMQC'
_Sample_label .
save_
save_1H-15N_HSQC_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_Sample_label .
save_
save_1H-13C_HSQC_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQC'
_Sample_label .
save_
save_1H-1H_DQF-COSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H DQF-COSY'
_Sample_label .
save_
save_1H-1H_TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H TOCSY'
_Sample_label .
save_
save_1H-13C_HCCH_TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HCCH TOCSY'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HBHA(CBCACO)NH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N TOCSY-HMQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H DQF-COSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HCCH TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_Ex-cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH* 6.0 0.1 n/a
temperature 328 0.5 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . .
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
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_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
$sample_2
$sample_3
stop_
_Sample_conditions_label $Ex-cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'TC14 subunit 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 . 1 MET HA H 4.12 0.05 1
2 . 1 MET HB2 H 2.06 0.05 1
3 . 1 MET HB3 H 2.06 0.05 1
4 . 1 MET C C 169.13 0.3 1
5 . 1 MET CA C 52.91 0.3 1
6 . 2 ASP H H 8.26 0.05 1
7 . 2 ASP HA H 5.09 0.05 1
8 . 2 ASP HB2 H 4.47 0.05 2
9 . 2 ASP HB3 H 2.56 0.05 2
10 . 2 ASP C C 172.94 0.3 1
11 . 2 ASP CA C 51.90 0.3 1
12 . 2 ASP CB C 40.81 0.3 1
13 . 2 ASP N N 125.06 0.3 1
14 . 3 TYR H H 10.37 0.05 1
15 . 3 TYR HA H 5.46 0.05 1
16 . 3 TYR HB2 H 3 0.05 2
17 . 3 TYR HB3 H 2.58 0.05 2
18 . 3 TYR HD1 H 6.94 0.05 1
19 . 3 TYR HD2 H 6.94 0.05 1
20 . 3 TYR C C 177.05 0.3 1
21 . 3 TYR CA C 57.3 0.3 1
22 . 3 TYR CB C 44.12 0.3 1
23 . 3 TYR N N 119.75 0.3 1
24 . 4 GLU H H 9.05 0.05 1
25 . 4 GLU HA H 5.4 0.05 1
26 . 4 GLU HB2 H 2.16 0.05 2
27 . 4 GLU HB3 H 1.95 0.05 2
28 . 4 GLU C C 173.84 0.3 1
29 . 4 GLU CA C 54.88 0.3 1
30 . 4 GLU CB C 31.09 0.3 1
31 . 4 GLU N N 118.5 0.3 1
32 . 5 ILE H H 8.81 0.05 1
33 . 5 ILE HA H 4.97 0.05 1
34 . 5 ILE HB H 1.83 0.05 1
35 . 5 ILE HG12 H 1.54 0.05 2
36 . 5 ILE HG13 H 1.29 0.05 2
37 . 5 ILE HG2 H 0.31 0.05 1
38 . 5 ILE HD1 H 0.54 0.05 1
39 . 5 ILE C C 171.47 0.3 1
40 . 5 ILE CA C 55.63 0.3 1
41 . 5 ILE CB C 38.06 0.3 1
42 . 5 ILE N N 121.79 0.3 1
43 . 6 LEU H H 8.73 0.05 1
44 . 6 LEU HA H 5.47 0.05 1
45 . 6 LEU HB2 H 1.42 0.05 2
46 . 6 LEU HB3 H 1.11 0.05 2
47 . 6 LEU C C 172.63 0.3 1
48 . 6 LEU CA C 51.08 0.3 1
49 . 6 LEU CB C 46.32 0.3 1
50 . 6 LEU N N 128.98 0.3 1
51 . 7 PHE H H 9.39 0.05 1
52 . 7 PHE HA H 5.1 0.05 1
53 . 7 PHE HB2 H 2.86 0.05 2
54 . 7 PHE HB3 H 2.66 0.05 2
55 . 7 PHE HD1 H 6.59 0.05 1
56 . 7 PHE HD2 H 6.59 0.05 1
57 . 7 PHE HE1 H 6.68 0.05 1
58 . 7 PHE HE2 H 6.68 0.05 1
59 . 7 PHE HZ H 7.06 0.05 1
60 . 7 PHE C C 174.68 0.3 1
61 . 7 PHE CA C 55.55 0.3 1
62 . 7 PHE CB C 40.69 0.3 1
63 . 7 PHE N N 123.42 0.3 1
64 . 8 SER H H 9.64 0.05 1
65 . 8 SER HA H 5.31 0.05 1
66 . 8 SER C C 172.16 0.3 1
67 . 8 SER CA C 55.47 0.3 1
68 . 8 SER CB C 63.03 0.3 1
69 . 8 SER N N 118.1 0.3 1
70 . 9 ASP H H 7.58 0.05 1
71 . 9 ASP HA H 4.77 0.05 1
72 . 9 ASP HB2 H 3.05 0.05 2
73 . 9 ASP HB3 H 2.61 0.05 2
74 . 9 ASP C C 173.16 0.3 1
75 . 9 ASP CA C 54.11 0.3 1
76 . 9 ASP CB C 41.20 0.3 1
77 . 9 ASP N N 123.4 0.3 1
78 . 10 GLU H H 8.17 0.05 1
79 . 10 GLU HA H 4.05 0.05 1
80 . 10 GLU HB2 H 1.82 0.05 2
81 . 10 GLU HB3 H 1.6 0.05 2
82 . 10 GLU HG2 H 2.14 0.05 1
83 . 10 GLU HG3 H 2.14 0.05 1
84 . 10 GLU C C 172.65 0.3 1
85 . 10 GLU CA C 55.71 0.3 1
86 . 10 GLU CB C 27.8 0.3 1
87 . 10 GLU N N 121.92 0.3 1
88 . 11 THR H H 7.51 0.05 1
89 . 11 THR HA H 4.72 0.05 1
90 . 11 THR HB H 3.59 0.05 1
91 . 11 THR HG2 H 0.95 0.05 1
92 . 11 THR C C 173.58 0.3 1
93 . 11 THR CA C 56.65 0.3 1
94 . 11 THR CB C 68.98 0.3 1
95 . 11 THR CG2 C 20.17 0.3 1
96 . 11 THR N N 107.95 0.3 1
97 . 12 MET H H 9 0.05 1
98 . 12 MET HA H 4.88 0.05 1
99 . 12 MET HB2 H 2.41 0.05 1
100 . 12 MET HB3 H 2.41 0.05 1
101 . 12 MET C C 173.94 0.3 1
102 . 12 MET CA C 53.41 0.3 1
103 . 12 MET CB C 33.78 0.3 1
104 . 12 MET N N 117.63 0.3 1
105 . 13 ASN H H 9.57 0.05 1
106 . 13 ASN HA H 5.53 0.05 1
107 . 13 ASN HB2 H 4.47 0.05 1
108 . 13 ASN HB3 H 4.47 0.05 1
109 . 13 ASN C C 171.99 0.3 1
110 . 13 ASN CA C 51.32 0.3 1
111 . 13 ASN CB C 36.12 0.3 1
112 . 13 ASN N N 121.63 0.3 1
113 . 14 TYR H H 7 0.05 1
114 . 14 TYR HA H 2.71 0.05 1
115 . 14 TYR HB2 H 1.44 0.05 1
116 . 14 TYR HB3 H 1.44 0.05 1
117 . 14 TYR HD1 H 6.43 0.05 1
118 . 14 TYR HD2 H 6.43 0.05 1
119 . 14 TYR C C 175.74 0.3 1
120 . 14 TYR CA C 60.4 0.3 1
121 . 14 TYR CB C 38.32 0.3 1
122 . 14 TYR N N 117.48 0.3 1
123 . 15 ALA H H 8.36 0.05 1
124 . 15 ALA HA H 3.94 0.05 1
125 . 15 ALA HB H 1.41 0.05 1
126 . 15 ALA C C 179.34 0.3 1
127 . 15 ALA CA C 53.28 0.3 1
128 . 15 ALA CB C 16.13 0.3 1
129 . 15 ALA N N 122.34 0.3 1
130 . 16 ASP H H 8.70 0.05 1
131 . 16 ASP HA H 4.39 0.05 1
132 . 16 ASP HB2 H 2.63 0.05 1
133 . 16 ASP HB3 H 2.63 0.05 1
134 . 16 ASP C C 176.65 0.3 1
135 . 16 ASP CA C 55.42 0.3 1
136 . 16 ASP CB C 37.78 0.3 1
137 . 16 ASP N N 118.68 0.3 1
138 . 17 ALA H H 8.52 0.05 1
139 . 17 ALA HA H 4.52 0.05 1
140 . 17 ALA HB H 1.44 0.05 1
141 . 17 ALA C C 177.45 0.3 1
142 . 17 ALA CA C 53.43 0.3 1
143 . 17 ALA CB C 17.73 0.3 1
144 . 17 ALA N N 125.9 0.3 1
145 . 18 GLY H H 7.69 0.05 1
146 . 18 GLY HA2 H 3.99 0.05 2
147 . 18 GLY HA3 H 3.6 0.05 2
148 . 18 GLY C C 175.57 0.3 1
149 . 18 GLY CA C 46.16 0.3 1
150 . 18 GLY N N 104.72 0.3 1
151 . 19 THR H H 7.7 0.05 1
152 . 19 THR HA H 3.97 0.05 1
153 . 19 THR HB H 4.29 0.05 1
154 . 19 THR HG2 H 1.29 0.05 1
155 . 19 THR C C 174.57 0.3 1
156 . 19 THR CA C 64.44 0.3 1
157 . 19 THR CB C 66.85 0.3 1
158 . 19 THR CG2 C 20.47 0.3 1
159 . 19 THR N N 118.75 0.3 1
160 . 20 TYR H H 8.98 0.05 1
161 . 20 TYR HA H 4.12 0.05 1
162 . 20 TYR HB2 H 2.06 0.05 2
163 . 20 TYR HB3 H 1.49 0.05 2
164 . 20 TYR C C 177.74 0.3 1
165 . 20 TYR CA C 60 0.3 1
166 . 20 TYR CB C 37.24 0.3 1
167 . 20 TYR N N 126.5 0.3 1
168 . 21 CYS H H 8.46 0.05 1
169 . 21 CYS HA H 4.29 0.05 1
170 . 21 CYS HB2 H 2.73 0.05 2
171 . 21 CYS HB3 H 2.48 0.05 2
172 . 21 CYS C C 176.16 0.3 1
173 . 21 CYS CA C 54.82 0.3 1
174 . 21 CYS CB C 33.81 0.3 1
175 . 21 CYS N N 116.57 0.3 1
176 . 22 GLN H H 8.32 0.05 1
177 . 22 GLN HA H 4.49 0.05 1
178 . 22 GLN HB2 H 2.24 0.05 1
179 . 22 GLN HB3 H 2.24 0.05 1
180 . 22 GLN C C 178.81 0.3 1
181 . 22 GLN CA C 57.95 0.3 1
182 . 22 GLN CB C 26.66 0.3 1
183 . 22 GLN N N 122.22 0.3 1
184 . 23 SER H H 8.67 0.05 1
185 . 23 SER HA H 4.3 0.05 1
186 . 23 SER HB2 H 3.99 0.05 1
187 . 23 SER HB3 H 3.99 0.05 1
188 . 23 SER C C 173.07 0.3 1
189 . 23 SER CA C 59.92 0.3 1
190 . 23 SER CB C 61.1 0.3 1
191 . 23 SER N N 117.86 0.3 1
192 . 24 ARG H H 7.14 0.05 1
193 . 24 ARG HA H 4.43 0.05 1
194 . 24 ARG HB2 H 1.97 0.05 2
195 . 24 ARG HB3 H 1.45 0.05 2
196 . 24 ARG C C 174.24 0.3 1
197 . 24 ARG CA C 53.25 0.3 1
198 . 24 ARG CB C 27.94 0.3 1
199 . 24 ARG N N 119.12 0.3 1
200 . 25 GLY H H 8.12 0.05 1
201 . 25 GLY HA2 H 4.06 0.05 2
202 . 25 GLY HA3 H 3.88 0.05 2
203 . 25 GLY C C 172.61 0.3 1
204 . 25 GLY CA C 44.44 0.3 1
205 . 25 GLY N N 108.97 0.3 1
206 . 26 MET H H 7.82 0.05 1
207 . 26 MET HA H 4.7 0.05 1
208 . 26 MET HB2 H 2.36 0.05 2
209 . 26 MET HB3 H 1.56 0.05 2
210 . 26 MET HG2 H 2.48 0.05 2
211 . 26 MET HG3 H 2.06 0.05 2
212 . 26 MET C C 170.96 0.3 1
213 . 26 MET CA C 52.92 0.3 1
214 . 26 MET CB C 36.4 0.3 1
215 . 26 MET CG C 31.35 0.3 1
216 . 26 MET N N 117.58 0.3 1
217 . 27 ALA H H 8.69 0.05 1
218 . 27 ALA HA H 4.87 0.05 1
219 . 27 ALA HB H 1.50 0.05 1
220 . 27 ALA C C 175.41 0.3 1
221 . 27 ALA CA C 48.93 0.3 1
222 . 27 ALA CB C 20.66 0.3 1
223 . 27 ALA N N 120.51 0.3 1
224 . 28 LEU H H 8.72 0.05 1
225 . 28 LEU HA H 4.79 0.05 1
226 . 28 LEU HB2 H 1.65 0.05 2
227 . 28 LEU HB3 H 1.52 0.05 2
228 . 28 LEU C C 176.34 0.3 1
229 . 28 LEU CA C 55.63 0.3 1
230 . 28 LEU CB C 41.24 0.3 1
231 . 28 LEU N N 124.68 0.3 1
232 . 29 VAL H H 7.95 0.05 1
233 . 29 VAL HA H 3.93 0.05 1
234 . 29 VAL HB H 1.65 0.05 1
235 . 29 VAL HG1 H 1.24 0.05 2
236 . 29 VAL HG2 H 0.96 0.05 2
237 . 29 VAL C C 171.55 0.3 1
238 . 29 VAL CA C 61.86 0.3 1
239 . 29 VAL CB C 30.52 0.3 1
240 . 29 VAL CG1 C 19.62 0.3 2
241 . 29 VAL CG2 C 21.2 0.3 2
242 . 29 VAL N N 121.87 0.3 1
243 . 30 SER H H 8.62 0.05 1
244 . 30 SER HA H 4.3 0.05 1
245 . 30 SER HB2 H 4.5 0.05 1
246 . 30 SER HB3 H 4.5 0.05 1
247 . 30 SER C C 172.78 0.3 1
248 . 30 SER CA C 56.2 0.3 1
249 . 30 SER CB C 60.65 0.3 1
250 . 30 SER N N 117.86 0.3 1
251 . 31 SER H H 8.57 0.05 1
252 . 31 SER HA H 4.47 0.05 1
253 . 31 SER C C 176.32 0.3 1
254 . 31 SER CA C 56.23 0.3 1
255 . 31 SER CB C 60.7 0.3 1
256 . 31 SER N N 124.00 0.3 1
257 . 32 ALA H H 10.07 0.05 1
258 . 32 ALA HA H 3.55 0.05 1
259 . 32 ALA HB H 0.38 0.05 1
260 . 32 ALA C C 176.80 0.3 1
261 . 32 ALA CA C 52.93 0.3 1
262 . 32 ALA CB C 15.68 0.3 1
263 . 32 ALA N N 127.74 0.3 1
264 . 33 MET H H 6.65 0.05 1
265 . 33 MET HA H 4.16 0.05 1
266 . 33 MET HB2 H 1.76 0.05 2
267 . 33 MET HB3 H 1.42 0.05 2
268 . 33 MET HG2 H 3.02 0.05 1
269 . 33 MET HG3 H 3.02 0.05 1
270 . 33 MET C C 174.18 0.3 1
271 . 33 MET CA C 52.55 0.3 1
272 . 33 MET CB C 28.03 0.3 1
273 . 33 MET N N 108.12 0.3 1
274 . 34 ARG H H 6.85 0.05 1
275 . 34 ARG HA H 4.24 0.05 1
276 . 34 ARG HB2 H 1.85 0.05 1
277 . 34 ARG HB3 H 1.65 0.05 1
278 . 34 ARG C C 173.76 0.3 2
279 . 34 ARG CA C 53.47 0.3 2
280 . 34 ARG CB C 28.44 0.3 1
281 . 34 ARG N N 112.91 0.3 1
282 . 35 ASP H H 7.01 0.05 1
283 . 35 ASP HA H 4.74 0.05 1
284 . 35 ASP HB2 H 2.92 0.05 2
285 . 35 ASP HB3 H 2.61 0.05 2
286 . 35 ASP C C 173.49 0.3 1
287 . 35 ASP CA C 51.42 0.3 1
288 . 35 ASP CB C 42.01 0.3 1
289 . 35 ASP N N 122.21 0.3 1
290 . 36 SER H H 8.6 0.05 1
291 . 36 SER HA H 4.1 0.05 1
292 . 36 SER HB2 H 3.99 0.05 1
293 . 36 SER HB3 H 3.99 0.05 1
294 . 36 SER C C 174.04 0.3 1
295 . 36 SER CA C 61.61 0.3 1
296 . 36 SER CB C 61.12 0.3 1
297 . 36 SER N N 120.76 0.3 1
298 . 37 THR H H 8.08 0.05 1
299 . 37 THR HA H 4.17 0.05 1
300 . 37 THR HB H 4.17 0.05 1
301 . 37 THR HG2 H 1.13 0.05 1
302 . 37 THR C C 173.49 0.3 1
303 . 37 THR CA C 64.06 0.3 1
304 . 37 THR CB C 67.17 0.3 1
305 . 37 THR CG2 C 17.87 0.3 1
306 . 37 THR N N 115.63 0.3 1
307 . 38 MET H H 8.58 0.05 1
308 . 38 MET HA H 4.32 0.05 1
309 . 38 MET HB2 H 2.41 0.05 2
310 . 38 MET HB3 H 1.79 0.05 2
311 . 38 MET C C 176.77 0.3 1
312 . 38 MET CA C 54.2 0.3 1
313 . 38 MET CB C 28.15 0.3 1
314 . 38 MET N N 120.49 0.3 1
315 . 39 VAL H H 8.63 0.05 1
316 . 39 VAL HA H 3.79 0.05 1
317 . 39 VAL HB H 2.18 0.05 1
318 . 39 VAL HG1 H 0.92 0.05 2
319 . 39 VAL HG2 H 1.1 0.05 2
320 . 39 VAL C C 174.08 0.3 1
321 . 39 VAL CA C 64.49 0.3 1
322 . 39 VAL CB C 28.39 0.3 1
323 . 39 VAL N N 119.85 0.3 1
324 . 40 LYS H H 6.61 0.05 1
325 . 40 LYS HA H 3.96 0.05 1
326 . 40 LYS HB2 H 1.87 0.05 2
327 . 40 LYS HB3 H 1.81 0.05 2
328 . 40 LYS HG2 H 1.62 0.05 1
329 . 40 LYS HG3 H 1.62 0.05 1
330 . 40 LYS HD2 H 1.71 0.05 1
331 . 40 LYS HD3 H 1.71 0.05 1
332 . 40 LYS HE2 H 3.01 0.05 1
333 . 40 LYS HE3 H 3.01 0.05 1
334 . 40 LYS C C 177 0.3 1
335 . 40 LYS CA C 56.87 0.3 1
336 . 40 LYS CB C 30.4 0.3 1
337 . 40 LYS CG C 23.44 0.3 1
338 . 40 LYS CD C 27.15 0.3 1
339 . 40 LYS N N 118.2 0.3 1
340 . 41 ALA H H 7.53 0.05 1
341 . 41 ALA HA H 3.73 0.05 1
342 . 41 ALA HB H 0.53 0.05 1
343 . 41 ALA C C 176.36 0.3 1
344 . 41 ALA CA C 53.57 0.3 1
345 . 41 ALA CB C 15.00 0.3 1
346 . 41 ALA N N 117.55 0.3 1
347 . 42 ILE H H 8.36 0.05 1
348 . 42 ILE HA H 3.92 0.05 1
349 . 42 ILE HB H 0.96 0.05 1
350 . 42 ILE C C 175.81 0.3 1
351 . 42 ILE CA C 64.73 0.3 1
352 . 42 ILE CB C 36.34 0.3 1
353 . 42 ILE N N 117.55 0.3 1
354 . 43 LEU H H 8.14 0.05 1
355 . 43 LEU HA H 4.99 0.05 1
356 . 43 LEU HB2 H 1.77 0.05 2
357 . 43 LEU HB3 H 1.37 0.05 2
358 . 43 LEU HG H 1.9 0.05 1
359 . 43 LEU HD1 H 0.74 0.05 2
360 . 43 LEU HD2 H 0.84 0.05 2
361 . 43 LEU C C 178.36 0.3 1
362 . 43 LEU CA C 53.91 0.3 1
363 . 43 LEU CB C 38.88 0.3 1
364 . 43 LEU N N 115.41 0.3 1
365 . 44 ALA H H 7.89 0.05 1
366 . 44 ALA HA H 4.19 0.05 1
367 . 44 ALA HB H 1.46 0.05 1
368 . 44 ALA C C 177.82 0.3 1
369 . 44 ALA CA C 53.43 0.3 1
370 . 44 ALA CB C 16.47 0.3 1
371 . 44 ALA N N 123.8 0.3 1
372 . 45 PHE H H 7.58 0.05 1
373 . 45 PHE HA H 4.09 0.05 1
374 . 45 PHE HB2 H 3.43 0.05 2
375 . 45 PHE HB3 H 2.8 0.05 2
376 . 45 PHE HD1 H 6.46 0.05 1
377 . 45 PHE HD2 H 6.46 0.05 1
378 . 45 PHE HE1 H 6.76 0.05 1
379 . 45 PHE HE2 H 6.76 0.05 1
380 . 45 PHE C C 176.5 0.3 1
381 . 45 PHE CA C 59.87 0.3 1
382 . 45 PHE CB C 38.74 0.3 1
383 . 45 PHE N N 118.63 0.3 1
384 . 46 THR H H 8.8 0.05 1
385 . 46 THR HA H 4.12 0.05 1
386 . 46 THR HB H 2.06 0.05 1
387 . 46 THR C C 176.33 0.3 1
388 . 46 THR CA C 65.11 0.3 1
389 . 46 THR CB C 66.11 0.3 1
390 . 46 THR N N 109.72 0.3 1
391 . 47 GLU H H 8.24 0.05 1
392 . 47 GLU HA H 3.72 0.05 1
393 . 47 GLU HB2 H 2.38 0.05 2
394 . 47 GLU HB3 H 2.06 0.05 2
395 . 47 GLU C C 176.73 0.3 1
396 . 47 GLU CA C 57.84 0.3 1
397 . 47 GLU CB C 27.65 0.3 1
398 . 47 GLU N N 123.34 0.3 1
399 . 48 VAL H H 6.82 0.05 1
400 . 48 VAL HA H 3.5 0.05 1
401 . 48 VAL HB H 1.72 0.05 1
402 . 48 VAL HG1 H 0.96 0.05 2
403 . 48 VAL HG2 H 0.76 0.05 2
404 . 48 VAL C C 176.36 0.3 1
405 . 48 VAL CA C 63.98 0.3 1
406 . 48 VAL CB C 30.01 0.3 1
407 . 48 VAL CG1 C 20.5 0.3 2
408 . 48 VAL CG2 C 20.31 0.3 2
409 . 48 VAL N N 116.01 0.3 1
410 . 49 LYS H H 7.34 0.05 1
411 . 49 LYS HA H 3.5 0.05 1
412 . 49 LYS HB2 H 1.72 0.05 1
413 . 49 LYS HB3 H 1.72 0.05 1
414 . 49 LYS HG2 H 0.96 0.05 2
415 . 49 LYS HG3 H -0.77 0.05 2
416 . 49 LYS C C 176.36 0.3 1
417 . 49 LYS CA C 55.91 0.3 1
418 . 49 LYS CB C 30.01 0.3 1
419 . 49 LYS N N 117.06 0.3 1
420 . 50 GLY H H 8.28 0.05 1
421 . 50 GLY HA2 H 3.94 0.05 2
422 . 50 GLY HA3 H 3.62 0.05 2
423 . 50 GLY C C 171.95 0.3 1
424 . 50 GLY CA C 45.05 0.3 1
425 . 50 GLY N N 103.3 0.3 1
426 . 51 HIS H H 6.52 0.05 1
427 . 51 HIS HA H 5.14 0.05 1
428 . 51 HIS HB2 H 3.22 0.05 2
429 . 51 HIS HB3 H 2.54 0.05 2
430 . 51 HIS C C 171.29 0.3 1
431 . 51 HIS CA C 51.42 0.3 1
432 . 51 HIS CB C 32.64 0.3 1
433 . 51 HIS N N 111.88 0.3 1
434 . 52 ASP H H 7.91 0.05 1
435 . 52 ASP HA H 5.66 0.05 1
436 . 52 ASP HB2 H 3.36 0.05 2
437 . 52 ASP HB3 H 2.37 0.05 2
438 . 52 ASP C C 175.81 0.3 1
439 . 52 ASP CA C 51.95 0.3 1
440 . 52 ASP CB C 40.52 0.3 1
441 . 52 ASP N N 119.02 0.3 1
442 . 53 TYR H H 8.57 0.05 1
443 . 53 TYR HA H 4.74 0.05 1
444 . 53 TYR HB2 H 3.02 0.05 2
445 . 53 TYR HB3 H 2.72 0.05 2
446 . 53 TYR C C 173.91 0.3 1
447 . 53 TYR CA C 54.13 0.3 1
448 . 53 TYR CB C 42.21 0.3 1
449 . 53 TYR N N 120.21 0.3 1
450 . 54 TRP H H 9.19 0.05 1
451 . 54 TRP HA H 5.46 0.05 1
452 . 54 TRP HB2 H 3.74 0.05 2
453 . 54 TRP HB3 H 3.33 0.05 2
454 . 54 TRP HD1 H 6.92 0.05 1
455 . 54 TRP HE1 H 10.76 0.05 1
456 . 54 TRP HE3 H 8.46 0.05 1
457 . 54 TRP HZ2 H 8.13 0.05 1
458 . 54 TRP HZ3 H 6.74 0.05 1
459 . 54 TRP HH2 H 7.6 0.05 1
460 . 54 TRP C C 174.6 0.3 1
461 . 54 TRP CA C 56.42 0.3 1
462 . 54 TRP CB C 30.96 0.3 1
463 . 54 TRP CZ2 C 113.64 0.3 1
464 . 54 TRP CZ3 C 116.46 0.3 1
465 . 54 TRP CH2 C 121.66 0.3 1
466 . 54 TRP N N 120.9 0.3 1
467 . 54 TRP NE1 N 129.37 0.3 1
468 . 55 VAL H H 8.43 0.05 1
469 . 55 VAL HA H 4.96 0.05 1
470 . 55 VAL HB H 2.43 0.05 1
471 . 55 VAL HG1 H 1.06 0.05 2
472 . 55 VAL HG2 H 0.82 0.05 2
473 . 55 VAL C C 172.83 0.3 1
474 . 55 VAL CA C 57.68 0.3 1
475 . 55 VAL CB C 33 0.3 1
476 . 55 VAL CG1 C 20.8 0.3 2
477 . 55 VAL CG2 C 17.9 0.3 2
478 . 55 VAL N N 107.79 0.3 1
479 . 56 GLY H H 9.48 0.05 1
480 . 56 GLY HA2 H 4.81 0.05 2
481 . 56 GLY HA3 H 3.34 0.05 2
482 . 56 GLY C C 172.54 0.3 1
483 . 56 GLY CA C 47.78 0.3 1
484 . 56 GLY N N 106.38 0.3 1
485 . 57 ALA H H 8.47 0.05 1
486 . 57 ALA HA H 5.22 0.05 1
487 . 57 ALA HB H 0.42 0.05 1
488 . 57 ALA C C 172.74 0.3 1
489 . 57 ALA CA C 50.06 0.3 1
490 . 57 ALA CB C 20.15 0.3 1
491 . 57 ALA N N 124.69 0.3 1
492 . 58 ASP H H 7.93 0.05 1
493 . 58 ASP HA H 5.17 0.05 1
494 . 58 ASP HB2 H 2.94 0.05 1
495 . 58 ASP HB3 H 2.94 0.05 1
496 . 58 ASP C C 173.24 0.3 1
497 . 58 ASP CA C 53.33 0.3 1
498 . 58 ASP CB C 42.74 0.3 1
499 . 58 ASP N N 110.75 0.3 1
500 . 59 ASN H H 8.97 0.05 1
501 . 59 ASN HA H 5.17 0.05 1
502 . 59 ASN HB2 H 2.65 0.05 2
503 . 59 ASN HB3 H 1.56 0.05 2
504 . 59 ASN C C 177.42 0.3 1
505 . 59 ASN CA C 49.46 0.3 1
506 . 59 ASN CB C 36.97 0.3 1
507 . 59 ASN N N 120.6 0.3 1
508 . 60 LEU H H 9.48 0.05 1
509 . 60 LEU HA H 3.86 0.05 1
510 . 60 LEU HB2 H 1.91 0.05 2
511 . 60 LEU HB3 H 1.46 0.05 2
512 . 60 LEU C C 177.89 0.3 1
513 . 60 LEU CA C 57.32 0.3 1
514 . 60 LEU CB C 38.99 0.3 1
515 . 60 LEU N N 119.82 0.3 1
516 . 61 GLN H H 8.52 0.05 1
517 . 61 GLN HA H 4.18 0.05 1
518 . 61 GLN HB2 H 2.31 0.05 2
519 . 61 GLN HB3 H 1.98 0.05 2
520 . 61 GLN HG2 H 2.02 0.05 1
521 . 61 GLN HG3 H 2.02 0.05 1
522 . 61 GLN C C 175.33 0.3 1
523 . 61 GLN CA C 57.67 0.3 1
524 . 61 GLN CB C 27.69 0.3 1
525 . 61 GLN N N 117.27 0.3 1
526 . 62 ASP H H 8.87 0.05 1
527 . 62 ASP HA H 4.95 0.05 1
528 . 62 ASP HB2 H 2.82 0.05 2
529 . 62 ASP HB3 H 2.62 0.05 2
530 . 62 ASP C C 175.90 0.3 1
531 . 62 ASP CA C 53.18 0.3 1
532 . 62 ASP CB C 41.24 0.3 1
533 . 62 ASP N N 115.94 0.3 1
534 . 63 GLY H H 8.15 0.05 1
535 . 63 GLY HA2 H 4.02 0.05 1
536 . 63 GLY HA3 H 4.02 0.05 1
537 . 63 GLY C C 170.23 0.3 1
538 . 63 GLY CA C 43.13 0.3 1
539 . 63 GLY N N 110.21 0.3 1
540 . 64 ALA H H 8.41 0.05 1
541 . 64 ALA HA H 4.15 0.05 1
542 . 64 ALA HB H 1.26 0.05 1
543 . 64 ALA C C 173.59 0.3 1
544 . 64 ALA CA C 51.10 0.3 1
545 . 64 ALA CB C 15.49 0.3 1
546 . 64 ALA N N 119.56 0.3 1
547 . 65 TYR H H 7.74 0.05 1
548 . 65 TYR HA H 4.81 0.05 1
549 . 65 TYR HB2 H 3.55 0.05 2
550 . 65 TYR HB3 H 2.85 0.05 2
551 . 65 TYR HD1 H 6.91 0.05 1
552 . 65 TYR HD2 H 6.91 0.05 1
553 . 65 TYR HE1 H 6.66 0.05 1
554 . 65 TYR HE2 H 6.66 0.05 1
555 . 65 TYR C C 174.24 0.3 1
556 . 65 TYR CA C 50.96 0.3 1
557 . 65 TYR CB C 33.1 0.3 1
558 . 65 TYR N N 118.6 0.3 1
559 . 66 ASN H H 8 0.05 1
560 . 66 ASN HA H 4.91 0.05 1
561 . 66 ASN HB2 H 3.1 0.05 2
562 . 66 ASN HB3 H 2.7 0.05 2
563 . 66 ASN C C 172.81 0.3 1
564 . 66 ASN CA C 50.67 0.3 1
565 . 66 ASN CB C 35.84 0.3 1
566 . 66 ASN N N 121.41 0.3 1
567 . 67 PHE H H 8.03 0.05 1
568 . 67 PHE HA H 4.32 0.05 1
569 . 67 PHE HB2 H 3.37 0.05 2
570 . 67 PHE HB3 H 2.45 0.05 2
571 . 67 PHE C C 174.15 0.3 1
572 . 67 PHE CA C 57.85 0.3 1
573 . 67 PHE CB C 39.19 0.3 1
574 . 67 PHE N N 118.84 0.3 1
575 . 68 LEU H H 8.88 0.05 1
576 . 68 LEU HA H 4.87 0.05 1
577 . 68 LEU HB2 H 1.81 0.05 2
578 . 68 LEU HB3 H 1.62 0.05 2
579 . 68 LEU HG H 1.81 0.05 1
580 . 68 LEU C C 177.21 0.3 1
581 . 68 LEU CA C 52.14 0.3 1
582 . 68 LEU CB C 44 0.3 1
583 . 68 LEU N N 123.8 0.3 1
584 . 69 TRP H H 9.23 0.05 1
585 . 69 TRP HA H 5.61 0.05 1
586 . 69 TRP HB2 H 3.42 0.05 1
587 . 69 TRP HB3 H 3.42 0.05 1
588 . 69 TRP HD1 H 7.09 0.05 1
589 . 69 TRP HE1 H 10.58 0.05 1
590 . 69 TRP HE3 H 7.97 0.05 1
591 . 69 TRP HZ2 H 6.96 0.05 1
592 . 69 TRP HZ3 H 6.96 0.05 1
593 . 69 TRP HH2 H 6.63 0.05 1
594 . 69 TRP C C 178.6 0.3 1
595 . 69 TRP CA C 55.73 0.3 1
596 . 69 TRP CB C 29.93 0.3 1
597 . 69 TRP CE3 C 120.74 0.3 1
598 . 69 TRP CZ2 C 112.23 0.3 1
599 . 69 TRP CZ3 C 119.52 0.3 1
600 . 69 TRP CH2 C 122.57 0.3 1
601 . 69 TRP N N 123.23 0.3 1
602 . 69 TRP NE1 N 129.49 0.3 1
603 . 70 ASN H H 9.22 0.05 1
604 . 70 ASN HA H 4.64 0.05 1
605 . 70 ASN HB2 H 3.05 0.05 1
606 . 70 ASN HB3 H 3.05 0.05 1
607 . 70 ASN C C 173.38 0.3 1
608 . 70 ASN CA C 53.94 0.3 1
609 . 70 ASN CB C 37.31 0.3 1
610 . 70 ASN N N 118.74 0.3 1
611 . 71 ASP H H 8.50 0.05 1
612 . 71 ASP HA H 4.75 0.05 1
613 . 71 ASP HB2 H 3.11 0.05 2
614 . 71 ASP HB3 H 2.76 0.05 2
615 . 71 ASP C C 175.57 0.3 1
616 . 71 ASP CA C 51.28 0.3 1
617 . 71 ASP CB C 36.73 0.3 1
618 . 71 ASP N N 115.04 0.3 1
619 . 72 GLY H H 8.54 0.05 1
620 . 72 GLY HA2 H 4.34 0.05 2
621 . 72 GLY HA3 H 3.75 0.05 2
622 . 72 GLY C C 171.77 0.3 1
623 . 72 GLY CA C 44.5 0.3 1
624 . 72 GLY N N 107.16 0.3 1
625 . 73 VAL H H 6.69 0.05 1
626 . 73 VAL HA H 4.2 0.05 1
627 . 73 VAL HB H 1.9 0.05 1
628 . 73 VAL HG1 H 0.94 0.05 2
629 . 73 VAL HG2 H 1.24 0.05 2
630 . 73 VAL C C 173.81 0.3 1
631 . 73 VAL CA C 60.18 0.3 1
632 . 73 VAL CB C 32.43 0.3 1
633 . 73 VAL CG1 C 20.77 0.3 2
634 . 73 VAL CG2 C 19.06 0.3 2
635 . 73 VAL N N 120.44 0.3 1
636 . 74 SER H H 8.72 0.05 1
637 . 74 SER HA H 4.53 0.05 1
638 . 74 SER HB2 H 3.98 0.05 1
639 . 74 SER HB3 H 3.98 0.05 1
640 . 74 SER C C 172.02 0.3 1
641 . 74 SER CA C 59.2 0.3 1
642 . 74 SER CB C 62.36 0.3 1
643 . 74 SER N N 122.21 0.3 1
644 . 75 LEU H H 7.92 0.05 1
645 . 75 LEU HA H 5.13 0.05 1
646 . 75 LEU HB2 H 1.23 0.05 2
647 . 75 LEU HB3 H 0.04 0.05 2
648 . 75 LEU HG H 1.5 0.05 1
649 . 75 LEU HD1 H 0.43 0.05 2
650 . 75 LEU HD2 H -0.49 0.05 2
651 . 75 LEU CA C 49.41 0.3 1
652 . 75 LEU CB C 39.45 0.3 1
653 . 75 LEU N N 128.14 0.3 1
654 . 76 PRO HA H 4.88 0.05 1
655 . 76 PRO HB2 H 2.57 0.05 2
656 . 76 PRO HB3 H 2.29 0.05 2
657 . 76 PRO HG2 H 2.17 0.05 1
658 . 76 PRO HG3 H 2.17 0.05 1
659 . 76 PRO HD2 H 3.94 0.05 1
660 . 76 PRO HD3 H 3.94 0.05 1
661 . 76 PRO C C 178.33 0.3 1
662 . 76 PRO CA C 60.76 0.3 1
663 . 76 PRO CB C 31.14 0.3 1
664 . 77 THR H H 8.92 0.05 1
665 . 77 THR HA H 3.86 0.05 1
666 . 77 THR HB H 4.16 0.05 1
667 . 77 THR C C 171.6 0.3 1
668 . 77 THR CA C 63.22 0.3 1
669 . 77 THR CB C 66.49 0.3 1
670 . 77 THR N N 113.56 0.3 1
671 . 78 ASP H H 7.98 0.05 1
672 . 78 ASP HA H 4.78 0.05 1
673 . 78 ASP HB2 H 3.01 0.05 2
674 . 78 ASP HB3 H 2.59 0.05 2
675 . 78 ASP C C 174.71 0.3 1
676 . 78 ASP CA C 51.10 0.3 1
677 . 78 ASP CB C 38.01 0.3 1
678 . 78 ASP N N 115.96 0.3 1
679 . 79 SER H H 7.27 0.05 1
680 . 79 SER HA H 4.43 0.05 1
681 . 79 SER HB2 H 4.2 0.05 2
682 . 79 SER HB3 H 3.86 0.05 2
683 . 79 SER C C 174.44 0.3 1
684 . 79 SER CA C 57.68 0.3 1
685 . 79 SER CB C 62.21 0.3 1
686 . 79 SER N N 111.98 0.3 1
687 . 80 ASP H H 8.58 0.05 1
688 . 80 ASP HA H 4.62 0.05 1
689 . 80 ASP HB2 H 2.82 0.05 2
690 . 80 ASP HB3 H 4.47 0.05 2
691 . 80 ASP C C 174.82 0.3 1
692 . 80 ASP CA C 53.58 0.3 1
693 . 80 ASP CB C 38.03 0.3 1
694 . 80 ASP N N 126.94 0.3 1
695 . 81 LEU H H 8.08 0.05 1
696 . 81 LEU HA H 4.17 0.05 1
697 . 81 LEU HB2 H 1.31 0.05 1
698 . 81 LEU HB3 H 1.31 0.05 1
699 . 81 LEU C C 174.79 0.3 1
700 . 81 LEU CA C 53.56 0.3 1
701 . 81 LEU CB C 41.38 0.3 1
702 . 81 LEU N N 117.44 0.3 1
703 . 82 TRP H H 6.92 0.05 1
704 . 82 TRP HA H 4.23 0.05 1
705 . 82 TRP HB2 H 3.37 0.05 2
706 . 82 TRP HB3 H 2.94 0.05 2
707 . 82 TRP HD1 H 7.62 0.05 1
708 . 82 TRP HE1 H 9.74 0.05 1
709 . 82 TRP HE3 H 7.57 0.05 1
710 . 82 TRP HZ2 H 6.46 0.05 1
711 . 82 TRP HZ3 H 7.15 0.05 1
712 . 82 TRP HH2 H 5.26 0.05 1
713 . 82 TRP C C 174.93 0.3 1
714 . 82 TRP CA C 57.25 0.3 1
715 . 82 TRP CB C 28.75 0.3 1
716 . 82 TRP CZ2 C 111.73 0.3 1
717 . 82 TRP CZ3 C 119.08 0.3 1
718 . 82 TRP CH2 C 121.46 0.3 1
719 . 82 TRP N N 116.19 0.3 1
720 . 82 TRP NE1 N 126.98 0.3 1
721 . 83 SER H H 9.41 0.05 1
722 . 83 SER HA H 4.65 0.05 1
723 . 83 SER HB2 H 3.76 0.05 1
724 . 83 SER HB3 H 3.76 0.05 1
725 . 83 SER CA C 57.58 0.3 1
726 . 83 SER CB C 61.73 0.3 1
727 . 83 SER N N 118.42 0.3 1
728 . 84 PRO HA H 4.13 0.05 1
729 . 84 PRO HB2 H 2.08 0.05 2
730 . 84 PRO HB3 H 1.53 0.05 2
731 . 84 PRO C C 174.52 0.3 1
732 . 84 PRO CA C 62.2 0.3 1
733 . 84 PRO CB C 29.31 0.3 1
734 . 85 ASN H H 8.43 0.05 1
735 . 85 ASN HA H 4.11 0.05 1
736 . 85 ASN HB2 H 3.08 0.05 1
737 . 85 ASN HB3 H 3.08 0.05 1
738 . 85 ASN C C 171.11 0.3 1
739 . 85 ASN CA C 53.58 0.3 1
740 . 85 ASN CB C 36.73 0.3 1
741 . 85 ASN N N 115.04 0.3 1
742 . 86 GLU H H 7.74 0.05 1
743 . 86 GLU HA H 4.42 0.05 1
744 . 86 GLU HB2 H 2.33 0.05 2
745 . 86 GLU HB3 H 2 0.05 2
746 . 86 GLU CA C 51.28 0.3 1
747 . 86 GLU CB C 27.52 0.3 1
748 . 86 GLU N N 116.18 0.3 1
749 . 87 PRO HA H 4.86 0.05 1
750 . 87 PRO HB2 H 2.01 0.05 1
751 . 87 PRO HB3 H 2.01 0.05 1
752 . 87 PRO C C 174.36 0.3 1
753 . 87 PRO CA C 59.79 0.3 1
754 . 87 PRO CB C 31.55 0.3 1
755 . 88 SER H H 8.72 0.05 1
756 . 88 SER HA H 4.76 0.05 1
757 . 88 SER HB2 H 3.95 0.05 1
758 . 88 SER HB3 H 3.95 0.05 1
759 . 88 SER C C 173.17 0.3 1
760 . 88 SER CA C 57.86 0.3 1
761 . 88 SER CB C 64.42 0.3 1
762 . 88 SER N N 115.2 0.3 1
763 . 89 ASN H H 10.55 0.05 1
764 . 89 ASN HA H 4.48 0.05 1
765 . 89 ASN CA C 51.84 0.3 1
766 . 89 ASN CB C 34.35 0.3 1
767 . 89 ASN N N 128.94 0.3 1
768 . 90 PRO HA H 3.97 0.05 1
769 . 90 PRO HB2 H 1.94 0.05 1
770 . 90 PRO HB3 H 1.94 0.05 1
771 . 90 PRO C C 175.28 0.3 1
772 . 90 PRO CA C 62.46 0.3 1
773 . 90 PRO CB C 28.76 0.3 1
774 . 91 GLN H H 8.09 0.05 1
775 . 91 GLN HA H 3.47 0.05 1
776 . 91 GLN HB2 H 1.6 0.05 1
777 . 91 GLN HB3 H 1.6 0.05 1
778 . 91 GLN C C 173.78 0.3 1
779 . 91 GLN CA C 56.97 0.3 1
780 . 91 GLN CB C 27.25 0.3 1
781 . 91 GLN N N 119.78 0.3 1
782 . 92 SER H H 7.42 0.05 1
783 . 92 SER HA H 4.3 0.05 1
784 . 92 SER HB2 H 4.48 0.05 2
785 . 92 SER HB3 H 4.14 0.05 2
786 . 92 SER C C 173.34 0.3 1
787 . 92 SER CA C 56.51 0.3 1
788 . 92 SER CB C 62.03 0.3 1
789 . 92 SER N N 108.29 0.3 1
790 . 93 TRP H H 7.79 0.05 1
791 . 93 TRP HA H 4.78 0.05 1
792 . 93 TRP HB2 H 3.33 0.05 2
793 . 93 TRP HB3 H 3.23 0.05 2
794 . 93 TRP HD1 H 7.6 0.05 1
795 . 93 TRP HE1 H 10.15 0.05 1
796 . 93 TRP HE3 H 7.16 0.05 1
797 . 93 TRP HZ2 H 7.57 0.05 1
798 . 93 TRP HZ3 H 7.35 0.05 1
799 . 93 TRP HH2 H 7.35 0.05 1
800 . 93 TRP C C 175.23 0.3 1
801 . 93 TRP CA C 54.91 0.3 1
802 . 93 TRP CB C 28.06 0.3 1
803 . 93 TRP CZ2 C 113.58 0.3 1
804 . 93 TRP CZ3 C 123.27 0.3 1
805 . 93 TRP CH2 C 122.9 0.3 1
806 . 93 TRP N N 123.25 0.3 1
807 . 93 TRP NE1 N 127.74 0.3 1
808 . 94 GLN H H 7.98 0.05 1
809 . 94 GLN HA H 4.54 0.05 1
810 . 94 GLN HB2 H 2.03 0.05 2
811 . 94 GLN HB3 H 1.85 0.05 2
812 . 94 GLN HG2 H 2.56 0.05 2
813 . 94 GLN HG3 H 2.25 0.05 2
814 . 94 GLN C C 173.43 0.3 1
815 . 94 GLN CA C 55.38 0.3 1
816 . 94 GLN CB C 26.31 0.3 1
817 . 94 GLN N N 119.639 0.3 1
818 . 95 LEU H H 9.55 0.05 1
819 . 95 LEU HA H 5.2 0.05 1
820 . 95 LEU HB2 H 1.82 0.05 1
821 . 95 LEU HB3 H 1.82 0.05 1
822 . 95 LEU HG H 1.68 0.05 1
823 . 95 LEU C C 172.37 0.3 1
824 . 95 LEU CA C 51.98 0.3 1
825 . 95 LEU CB C 44.72 0.3 1
826 . 95 LEU N N 126.59 0.3 1
827 . 96 CYS H H 9.09 0.05 1
828 . 96 CYS HA H 4.81 0.05 1
829 . 96 CYS HB2 H 2.61 0.05 2
830 . 96 CYS HB3 H 2.38 0.05 2
831 . 96 CYS C C 170.21 0.3 1
832 . 96 CYS CA C 55.80 0.3 1
833 . 96 CYS CB C 45.83 0.3 1
834 . 96 CYS N N 120.4 0.3 1
835 . 97 VAL H H 7.68 0.05 1
836 . 97 VAL HA H 4.9 0.05 1
837 . 97 VAL HB H 1.61 0.05 1
838 . 97 VAL HG1 H 0.39 0.05 2
839 . 97 VAL HG2 H 0.19 0.05 2
840 . 97 VAL C C 170.62 0.3 1
841 . 97 VAL CA C 60.35 0.3 1
842 . 97 VAL CB C 25.31 0.3 1
843 . 97 VAL CG1 C 21.92 0.3 2
844 . 97 VAL CG2 C 21.59 0.3 2
845 . 97 VAL N N 121.13 0.3 1
846 . 98 GLN H H 8.78 0.05 1
847 . 98 GLN HA H 5.86 0.05 1
848 . 98 GLN HB2 H 2.1 0.05 1
849 . 98 GLN HB3 H 2.1 0.05 1
850 . 98 GLN HG2 H 2.34 0.05 1
851 . 98 GLN HG3 H 2.34 0.05 1
852 . 98 GLN C C 175.08 0.3 1
853 . 98 GLN CA C 50.22 0.3 1
854 . 98 GLN CB C 29.07 0.3 1
855 . 98 GLN N N 120.3 0.3 1
856 . 99 ILE H H 9.75 0.05 1
857 . 99 ILE HA H 3.89 0.05 1
858 . 99 ILE HB H 1.82 0.05 1
859 . 99 ILE HG12 H 1.47 0.05 2
860 . 99 ILE HG13 H 0.56 0.05 2
861 . 99 ILE HG2 H 0.99 0.05 1
862 . 99 ILE HD1 H 0.77 0.05 1
863 . 99 ILE C C 172.94 0.3 1
864 . 99 ILE CA C 62.07 0.3 1
865 . 99 ILE CB C 38.11 0.3 1
866 . 99 ILE N N 120.64 0.3 1
867 . 100 TRP H H 9.02 0.05 1
868 . 100 TRP HA H 5.17 0.05 1
869 . 100 TRP HB2 H 3.72 0.05 2
870 . 100 TRP HB3 H 3.11 0.05 2
871 . 100 TRP HE1 H 10.09 0.05 1
872 . 100 TRP HE3 H 7.85 0.05 1
873 . 100 TRP HZ2 H 7.49 0.05 1
874 . 100 TRP HZ3 H 7.59 0.05 1
875 . 100 TRP HH2 H 7.41 0.05 1
876 . 100 TRP C C 176.23 0.3 1
877 . 100 TRP CA C 51.24 0.3 1
878 . 100 TRP CB C 30.25 0.3 1
879 . 100 TRP CE3 C 119.44 0.3 1
880 . 100 TRP CZ2 C 112.77 0.3 1
881 . 100 TRP CH2 C 123.78 0.3 1
882 . 100 TRP N N 128 0.3 1
883 . 100 TRP NE1 N 128.04 0.3 1
884 . 101 SER H H 10.46 0.05 1
885 . 101 SER HA H 4.37 0.05 1
886 . 101 SER HB2 H 3.68 0.05 1
887 . 101 SER HB3 H 3.68 0.05 1
888 . 101 SER C C 173.19 0.3 1
889 . 101 SER CA C 59.39 0.3 1
890 . 101 SER CB C 61.99 0.3 1
891 . 101 SER N N 126.98 0.3 1
892 . 102 LYS H H 5.68 0.05 1
893 . 102 LYS HA H 3.42 0.05 1
894 . 102 LYS HB2 H 0.49 0.05 1
895 . 102 LYS HB3 H 0.49 0.05 1
896 . 102 LYS HG2 H 0.43 0.05 2
897 . 102 LYS HG3 H -0.33 0.05 2
898 . 102 LYS HD2 H 1.09 0.05 2
899 . 102 LYS HD3 H 0.86 0.05 2
900 . 102 LYS HE2 H 2.65 0.05 1
901 . 102 LYS HE3 H 2.65 0.05 1
902 . 102 LYS C C 173.87 0.3 1
903 . 102 LYS CA C 57.14 0.3 1
904 . 102 LYS CB C 29.55 0.3 1
905 . 102 LYS CG C 22.11 0.3 1
906 . 102 LYS CD C 27.29 0.3 1
907 . 102 LYS CE C 40.15 0.3 1
908 . 102 LYS N N 122 0.3 1
909 . 103 TYR H H 5.99 0.05 1
910 . 103 TYR HA H 4.57 0.05 1
911 . 103 TYR HB2 H 3.24 0.05 2
912 . 103 TYR HB3 H 2.55 0.05 2
913 . 103 TYR HD1 H 6.97 0.05 1
914 . 103 TYR HD2 H 6.97 0.05 1
915 . 103 TYR C C 172.72 0.3 1
916 . 103 TYR CA C 55.72 0.3 1
917 . 103 TYR CB C 40.24 0.3 1
918 . 103 TYR N N 109.57 0.3 1
919 . 104 ASN H H 9.14 0.05 1
920 . 104 ASN HA H 4.04 0.05 1
921 . 104 ASN HB2 H 3.29 0.05 2
922 . 104 ASN HB3 H 2.38 0.05 2
923 . 104 ASN C C 171.04 0.3 1
924 . 104 ASN CA C 53.02 0.3 1
925 . 104 ASN CB C 37.1 0.3 1
926 . 104 ASN N N 120.75 0.3 1
927 . 105 LEU H H 6.97 0.05 1
928 . 105 LEU HA H 4.6 0.05 1
929 . 105 LEU HB2 H 1.75 0.05 2
930 . 105 LEU HB3 H 1.68 0.05 2
931 . 105 LEU HD1 H 0.99 0.05 2
932 . 105 LEU HD2 H 0.85 0.05 2
933 . 105 LEU C C 174.97 0.3 1
934 . 105 LEU CA C 51.39 0.3 1
935 . 105 LEU CB C 45.6 0.3 1
936 . 105 LEU CD1 C 19.43 0.3 2
937 . 105 LEU CD2 C 25.13 0.3 2
938 . 105 LEU N N 113.52 0.3 1
939 . 106 LEU H H 9.11 0.05 1
940 . 106 LEU HA H 5.46 0.05 1
941 . 106 LEU HB2 H 0.56 0.05 1
942 . 106 LEU HB3 H 0.56 0.05 1
943 . 106 LEU HD1 H 0.11 0.05 2
944 . 106 LEU HD2 H 0.52 0.05 2
945 . 106 LEU C C 178.31 0.3 1
946 . 106 LEU CA C 53.39 0.3 1
947 . 106 LEU CB C 39.4 0.3 1
948 . 106 LEU CD1 C 24.37 0.3 2
949 . 106 LEU CD2 C 20.92 0.3 2
950 . 106 LEU N N 116.08 0.3 1
951 . 107 ASP H H 9.02 0.05 1
952 . 107 ASP HA H 5.00 0.05 1
953 . 107 ASP HB2 H 3.29 0.05 2
954 . 107 ASP HB3 H 2.32 0.05 2
955 . 107 ASP C C 171.56 0.3 1
956 . 107 ASP CA C 53.39 0.3 1
957 . 107 ASP CB C 45.78 0.3 1
958 . 107 ASP N N 120.42 0.3 1
959 . 108 ASP H H 9.33 0.05 1
960 . 108 ASP HA H 5.04 0.05 1
961 . 108 ASP HB2 H 2.71 0.05 1
962 . 108 ASP HB3 H 2.71 0.05 1
963 . 108 ASP C C 172.88 0.3 1
964 . 108 ASP CA C 51.34 0.3 1
965 . 108 ASP CB C 39.91 0.3 1
966 . 108 ASP N N 125.31 0.3 1
967 . 109 VAL H H 9.43 0.05 1
968 . 109 VAL HA H 4.64 0.05 1
969 . 109 VAL HB H 2.17 0.05 1
970 . 109 VAL HG1 H 0.91 0.05 2
971 . 109 VAL HG2 H 0.77 0.05 2
972 . 109 VAL C C 172.93 0.3 1
973 . 109 VAL CA C 58.22 0.3 1
974 . 109 VAL CB C 35.7 0.3 1
975 . 109 VAL CG1 C 18.3 0.3 2
976 . 109 VAL CG2 C 20.98 0.3 2
977 . 109 VAL N N 121.14 0.3 1
978 . 110 GLY H H 8.45 0.05 1
979 . 110 GLY HA2 H 4.71 0.05 2
980 . 110 GLY HA3 H 4.05 0.05 2
981 . 110 GLY C C 174.55 0.3 1
982 . 110 GLY CA C 44.3 0.3 1
983 . 110 GLY N N 106.08 0.3 1
984 . 111 CYS H H 8.61 0.05 1
985 . 111 CYS HA H 4.59 0.05 1
986 . 111 CYS HB2 H 3.17 0.05 2
987 . 111 CYS HB3 H 3.03 0.05 2
988 . 111 CYS C C 173.19 0.3 1
989 . 111 CYS CA C 57.70 0.3 1
990 . 111 CYS CB C 45.66 0.3 1
991 . 111 CYS N N 119.33 0.3 1
992 . 112 GLY H H 7.96 0.05 1
993 . 112 GLY HA2 H 4.36 0.05 2
994 . 112 GLY HA3 H 3.87 0.05 2
995 . 112 GLY C C 172.9 0.3 1
996 . 112 GLY CA C 43.97 0.3 1
997 . 112 GLY N N 111.37 0.3 1
998 . 113 GLY H H 7.7 0.05 1
999 . 113 GLY HA2 H 4.48 0.05 2
1000 . 113 GLY HA3 H 4.15 0.05 2
1001 . 113 GLY C C 169.72 0.3 1
1002 . 113 GLY CA C 43.1 0.3 1
1003 . 113 GLY N N 107.48 0.3 1
1004 . 114 ALA H H 7.96 0.05 1
1005 . 114 ALA HA H 4.43 0.05 1
1006 . 114 ALA HB H 1.21 0.05 1
1007 . 114 ALA C C 175.50 0.3 1
1008 . 114 ALA CA C 49.99 0.3 1
1009 . 114 ALA CB C 17.10 0.3 1
1010 . 114 ALA N N 121.39 0.3 1
1011 . 115 ARG H H 8.51 0.05 1
1012 . 115 ARG HA H 4.4 0.05 1
1013 . 115 ARG HB2 H 0.29 0.05 1
1014 . 115 ARG HB3 H 0.29 0.05 1
1015 . 115 ARG C C 172.17 0.3 1
1016 . 115 ARG CA C 53.34 0.3 1
1017 . 115 ARG CB C 30 0.3 1
1018 . 115 ARG N N 122.1 0.3 1
1019 . 116 ARG H H 6.78 0.05 1
1020 . 116 ARG HA H 5.04 0.05 1
1021 . 116 ARG HB2 H 0.58 0.05 1
1022 . 116 ARG HB3 H 0.58 0.05 1
1023 . 116 ARG HG2 H 0.28 0.05 1
1024 . 116 ARG HG3 H 0.28 0.05 1
1025 . 116 ARG C C 173.16 0.3 1
1026 . 116 ARG CA C 55.21 0.3 1
1027 . 116 ARG CB C 30.04 0.3 1
1028 . 116 ARG N N 118.14 0.3 1
1029 . 117 VAL H H 7.52 0.05 1
1030 . 117 VAL HA H 4.67 0.05 1
1031 . 117 VAL HB H 1.89 0.05 1
1032 . 117 VAL HG1 H 1.17 0.05 1
1033 . 117 VAL HG2 H 1.17 0.05 1
1034 . 117 VAL C C 171.82 0.3 1
1035 . 117 VAL CA C 62.32 0.3 1
1036 . 117 VAL CB C 35.32 0.3 1
1037 . 117 VAL CG1 C 21.88 0.3 2
1038 . 117 VAL CG2 C 20.13 0.3 2
1039 . 117 VAL N N 115.65 0.3 1
1040 . 118 ILE H H 7.15 0.05 1
1041 . 118 ILE HA H 5.34 0.05 1
1042 . 118 ILE HB H 1.78 0.05 1
1043 . 118 ILE HG12 H 1.97 0.05 2
1044 . 118 ILE HG13 H 0.91 0.05 2
1045 . 118 ILE HG2 H 0.26 0.05 1
1046 . 118 ILE HD1 H 0.58 0.05 1
1047 . 118 ILE C C 174.77 0.3 1
1048 . 118 ILE CA C 58.12 0.3 1
1049 . 118 ILE CB C 38.69 0.3 1
1050 . 118 ILE N N 123.37 0.3 1
1051 . 119 CYS H H 9.50 0.05 1
1052 . 119 CYS HA H 5.80 0.05 1
1053 . 119 CYS HB2 H 3.17 0.05 2
1054 . 119 CYS HB3 H 2.64 0.05 2
1055 . 119 CYS C C 172.10 0.3 1
1056 . 119 CYS CA C 49.74 0.3 1
1057 . 119 CYS CB C 40.69 0.3 1
1058 . 119 CYS N N 122.84 0.3 1
1059 . 120 GLU H H 10.2 0.05 1
1060 . 120 GLU HA H 5.84 0.05 1
1061 . 120 GLU HB2 H 1.93 0.05 1
1062 . 120 GLU HB3 H 1.93 0.05 1
1063 . 120 GLU HG2 H 1.83 0.05 1
1064 . 120 GLU HG3 H 1.83 0.05 1
1065 . 120 GLU C C 173.43 0.3 1
1066 . 120 GLU CA C 52.14 0.3 1
1067 . 120 GLU CB C 34.92 0.3 1
1068 . 120 GLU N N 118.82 0.3 1
1069 . 121 LYS H H 8.82 0.05 1
1070 . 121 LYS HA H 4.67 0.05 1
1071 . 121 LYS HB2 H 1.91 0.05 1
1072 . 121 LYS HB3 H 1.91 0.05 1
1073 . 121 LYS HG2 H 1.16 0.05 1
1074 . 121 LYS HG3 H 1.16 0.05 1
1075 . 121 LYS HD2 H 1.69 0.05 2
1076 . 121 LYS HD3 H 1.42 0.05 2
1077 . 121 LYS HE2 H 3.03 0.05 1
1078 . 121 LYS HE3 H 3.03 0.05 1
1079 . 121 LYS C C 173.37 0.3 1
1080 . 121 LYS CA C 55.51 0.3 1
1081 . 121 LYS CB C 35.84 0.3 1
1082 . 121 LYS CE C 40.59 0.3 1
1083 . 121 LYS N N 120.4 0.3 1
1084 . 122 GLU H H 9.06 0.05 1
1085 . 122 GLU HA H 4 0.05 1
1086 . 122 GLU HB2 H 2.15 0.05 2
1087 . 122 GLU HB3 H 1.96 0.05 2
1088 . 122 GLU C C 174.1 0.3 1
1089 . 122 GLU CA C 55.37 0.3 1
1090 . 122 GLU CB C 27.94 0.3 1
1091 . 122 GLU N N 128.67 0.3 1
1092 . 123 LEU H H 8.12 0.05 1
1093 . 123 LEU HA H 4.45 0.05 1
1094 . 123 LEU HB2 H 1.43 0.05 1
1095 . 123 LEU HB3 H 1.43 0.05 1
1096 . 123 LEU C C 174.46 0.3 1
1097 . 123 LEU CA C 52.83 0.3 1
1098 . 123 LEU CB C 39.94 0.3 1
1099 . 123 LEU N N 124.98 0.3 1
1100 . 124 ASP H H 7.93 0.05 1
1101 . 124 ASP HA H 4.63 0.05 1
1102 . 124 ASP HB2 H 2.65 0.05 1
1103 . 124 ASP HB3 H 2.65 0.05 1
1104 . 124 ASP C C 173.04 0.3 1
1105 . 124 ASP CA C 52.45 0.3 1
1106 . 124 ASP CB C 39.71 0.3 1
1107 . 124 ASP N N 120.51 0.3 1
1108 . 125 ASP H H 7.87 0.05 1
1109 . 125 ASP HA H 4.41 0.05 1
1110 . 125 ASP HB2 H 2.64 0.05 1
1111 . 125 ASP HB3 H 2.64 0.05 1
1112 . 125 ASP CA C 53.48 0.3 1
1113 . 125 ASP CB C 40.00 0.3 1
1114 . 125 ASP N N 125.18 0.3 1
stop_
save_