data_5314
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Assignment of 1H, 13C, and 15N Resonances of the SH2 Domain of Human Grb14 and
Chemical Shift Changes upon Binding a phosphorylated decapeptide
;
_BMRB_accession_number 5314
_BMRB_flat_file_name bmr5314.str
_Entry_type original
_Submission_date 2002-03-08
_Accession_date 2002-03-08
_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 Scharf Paul J. .
2 Lyons Barbara A. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 598
"13C chemical shifts" 232
"15N chemical shifts" 112
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2002-12-23 original author .
stop_
_Original_release_date 2002-12-23
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Letter to the editor: Assignment of backbone 1H, 13C, and 15N Resonances of the
SH2 Domain of Human Grb14
;
_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 Scharf Paul J. .
2 Lyons Barbara A. .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_volume 24
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 275
_Page_last 276
_Year 2002
_Details .
loop_
_Keyword
Grb14
'Growth Factor Receptor Bound'
'Src homology 2'
'NMR Assignments'
FGFR
stop_
save_
##################################
# Molecular system description #
##################################
save_system_Grb14_SH2_domain
_Saveframe_category molecular_system
_Mol_system_name 'Grb14 SH2 domain/phosphorylated undecapeptide complex'
_Abbreviation_common 'Grb14 SH2 domain'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Grb14 SH2 domain' $Grb14
'phosphorylated peptide' $pY-766
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state complex
_System_paramagnetic no
_System_thiol_state 'all free'
loop_
_Biological_function
'signalling adapter'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Grb14
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Grb14
_Abbreviation_common Grb14
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 117
_Mol_residue_sequence
;
GSSSATNMAIHRSQPWFHHK
ISRDEAQRLIIQQGLVDGVF
LVRDSQSNPKTFVLSMSHGQ
KIKHFQIIPVEDDGEMFHTL
DDGHTRFTDLIQLVEFYQLN
KGVLPCKLKHYCARIAL
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 -2 GLY 2 -1 SER 3 1 SER 4 2 SER 5 3 ALA
6 4 THR 7 5 ASN 8 6 MET 9 7 ALA 10 8 ILE
11 9 HIS 12 10 ARG 13 11 SER 14 12 GLN 15 13 PRO
16 14 TRP 17 15 PHE 18 16 HIS 19 17 HIS 20 18 LYS
21 19 ILE 22 20 SER 23 21 ARG 24 22 ASP 25 23 GLU
26 24 ALA 27 25 GLN 28 26 ARG 29 27 LEU 30 28 ILE
31 29 ILE 32 30 GLN 33 31 GLN 34 32 GLY 35 33 LEU
36 34 VAL 37 35 ASP 38 36 GLY 39 37 VAL 40 38 PHE
41 39 LEU 42 40 VAL 43 41 ARG 44 42 ASP 45 43 SER
46 44 GLN 47 45 SER 48 46 ASN 49 47 PRO 50 48 LYS
51 49 THR 52 50 PHE 53 51 VAL 54 52 LEU 55 53 SER
56 54 MET 57 55 SER 58 56 HIS 59 57 GLY 60 58 GLN
61 59 LYS 62 60 ILE 63 61 LYS 64 62 HIS 65 63 PHE
66 64 GLN 67 65 ILE 68 66 ILE 69 67 PRO 70 68 VAL
71 69 GLU 72 70 ASP 73 71 ASP 74 72 GLY 75 73 GLU
76 74 MET 77 75 PHE 78 76 HIS 79 77 THR 80 78 LEU
81 79 ASP 82 80 ASP 83 81 GLY 84 82 HIS 85 83 THR
86 84 ARG 87 85 PHE 88 86 THR 89 87 ASP 90 88 LEU
91 89 ILE 92 90 GLN 93 91 LEU 94 92 VAL 95 93 GLU
96 94 PHE 97 95 TYR 98 96 GLN 99 97 LEU 100 98 ASN
101 99 LYS 102 100 GLY 103 101 VAL 104 102 LEU 105 103 PRO
106 104 CYS 107 105 LYS 108 106 LEU 109 107 LYS 110 108 HIS
111 109 TYR 112 110 CYS 113 111 ALA 114 112 ARG 115 113 ILE
116 114 ALA 117 115 LEU
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 Q14449 'Growth factor receptor-bound protein 14 (GRB14 adapter protein)' 98.29 540 100.00 100.00 2.75e-63
SWISS-PROT Q5ICW4 'Growth factor receptor-bound protein 14 (GRB14 adapter protein)' 94.02 540 98.18 100.00 9.30e-60
REF XP_001151613 'PREDICTED: growth factor receptor-bound protein 14 isoform 2 [Pan troglodytes]' 94.87 450 98.20 100.00 4.54e-60
REF XP_001151683 'PREDICTED: growth factor receptor-bound protein 14 isoform 3 [Pan troglodytes]' 98.29 495 100.00 100.00 4.24e-63
REF NP_004481 'growth factor receptor-bound protein 14 [Homo sapiens]' 98.29 540 100.00 100.00 2.75e-63
REF XP_001151426 'PREDICTED: growth factor receptor-bound protein 14 isoform 1 [Pan troglodytes]' 94.87 491 98.20 100.00 4.58e-60
GenBank ACE86896 'growth factor receptor-bound protein 14 protein [synthetic construct]' 98.29 540 100.00 100.00 2.75e-63
REF NP_001011681 'growth factor receptor-bound protein 14 [Bos taurus]' 94.02 540 98.18 100.00 9.30e-60
GenBank AAW47246 'retinal growth factor receptor bound protein-14 [Bos taurus]' 94.02 540 98.18 100.00 9.30e-60
GenBank AAY24176 'unknown [Homo sapiens]' 98.29 172 100.00 100.00 3.47e-63
GenBank AAC15861 'Grb14 [Homo sapiens]' 98.29 540 100.00 100.00 2.75e-63
GenBank AAH53559 'Growth factor receptor-bound protein 14 [Homo sapiens]' 98.29 540 100.00 100.00 2.75e-63
PDB 2AUG 'Crystal Structure Of The Grb14 Sh2 Domain' 89.74 126 100.00 100.00 1.91e-56
DBJ BAG35971 'unnamed protein product [Homo sapiens]' 98.29 540 99.13 99.13 1.01e-61
stop_
save_
save_pY-766
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common pY-766
_Abbreviation_common pY-766
_Molecular_mass 1356
_Mol_thiol_state 'not present'
_Details .
_Residue_count 11
_Mol_residue_sequence TSNQEXLDLSM
loop_
_Residue_seq_code
_Residue_label
1 THR 2 SER 3 ASN 4 GLN 5 GLU
6 PTR 7 LEU 8 ASP 9 LEU 10 SER
11 MET
stop_
_Sequence_homology_query_date 2008-08-19
_Sequence_homology_query_revised_last_date 2002-12-29
save_
######################
# Polymer residues #
######################
save_chem_comp_PTR
_Saveframe_category polymer_residue
_Mol_type 'L-peptide linking'
_Name_common O-PHOSPHOTYROSINE
_BMRB_code .
_PDB_code PTR
_Standard_residue_derivative .
_Molecular_mass 261.168
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Fri Jun 10 14:36:27 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
CB CB C . 0 . ?
CG CG C . 0 . ?
CD1 CD1 C . 0 . ?
CD2 CD2 C . 0 . ?
CE1 CE1 C . 0 . ?
CE2 CE2 C . 0 . ?
CZ CZ C . 0 . ?
OH OH O . 0 . ?
P P P . 0 . ?
O1P O1P O . 0 . ?
O2P O2P O . 0 . ?
O3P O3P O . 0 . ?
H H H . 0 . ?
HN2 HN2 H . 0 . ?
HA HA H . 0 . ?
HXT HXT H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HD1 HD1 H . 0 . ?
HD2 HD2 H . 0 . ?
HE1 HE1 H . 0 . ?
HE2 HE2 H . 0 . ?
HO2P HO2P H . 0 . ?
HO3P HO3P H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N H ? ?
SING N HN2 ? ?
SING CA C ? ?
SING CA CB ? ?
SING CA HA ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
SING CB CG ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
DOUB CG CD1 ? ?
SING CG CD2 ? ?
SING CD1 CE1 ? ?
SING CD1 HD1 ? ?
DOUB CD2 CE2 ? ?
SING CD2 HD2 ? ?
DOUB CE1 CZ ? ?
SING CE1 HE1 ? ?
SING CE2 CZ ? ?
SING CE2 HE2 ? ?
SING CZ OH ? ?
SING OH P ? ?
DOUB P O1P ? ?
SING P O2P ? ?
SING P O3P ? ?
SING O2P HO2P ? ?
SING O3P HO3P ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Grb14 Human 9606 Eukaryota Metazoa Homo sapiens
$pY-766 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
$Grb14 'recombinant technology' . . . . .
$pY-766 'recombinant technology' 'chemical synthesis' . . . .
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
$Grb14 0.8 mM '[U-98% 13C; U-98% 15N]'
$pY-766 0.8 mM .
'sodium acetate' 50 mM .
NaCl 100 mM .
stop_
save_
############################
# Computer software used #
############################
save_ANSIG
_Saveframe_category software
_Name ANSIG
_Version 3.3
loop_
_Task
'data processing'
assignment
analysis
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_HNCA_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $Sample_1
save_
save_3D_HN(CO)CA_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $Sample_1
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $Sample_1
save_
save_3D_CBCANH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCANH'
_Sample_label $Sample_1
save_
save_3D_C(CO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $Sample_1
save_
save_N_HSQC_TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 'N HSQC TOCSY'
_Sample_label $Sample_1
save_
save_N_HSQC_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 'N HSQC NOESY'
_Sample_label $Sample_1
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCANH'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 'N HSQC TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 'N HSQC NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_Experimental_Conditions_I
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.5 0.1 n/a
temperature 298 1 K
'ionic strength' 0.15 0.02 M
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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation
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
stop_
_Sample_conditions_label $Experimental_Conditions_I
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Grb14 SH2 domain'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 GLY CA C 41.90 0.03 1
2 . 2 SER H H 8.65 0.03 1
3 . 2 SER HA H 4.17 0.03 1
4 . 2 SER HB2 H 3.13 0.03 1
5 . 2 SER HB3 H 3.23 0.03 1
6 . 2 SER CA C 56.94 0.03 1
7 . 2 SER CB C 62.54 0.03 1
8 . 2 SER N N 116.73 0.03 1
9 . 3 SER H H 8.52 0.03 1
10 . 3 SER HA H 4.73 0.03 1
11 . 3 SER HB2 H 3.93 0.03 1
12 . 3 SER HB3 H 3.93 0.03 1
13 . 3 SER CA C 56.94 0.03 1
14 . 3 SER CB C 62.82 0.03 1
15 . 3 SER N N 118.26 0.03 1
16 . 4 SER H H 8.34 0.03 1
17 . 4 SER HA H 4.72 0.03 1
18 . 4 SER HB2 H 3.93 0.03 1
19 . 4 SER HB3 H 3.93 0.03 1
20 . 4 SER CA C 56.67 0.03 1
21 . 4 SER CB C 62.20 0.03 1
22 . 4 SER N N 118.83 0.03 1
23 . 5 ALA H H 8.36 0.03 1
24 . 5 ALA HA H 4.73 0.03 1
25 . 5 ALA HB H 1.45 0.03 1
26 . 5 ALA CA C 51.47 0.03 1
27 . 5 ALA CB C 17.58 0.03 1
28 . 5 ALA N N 126.45 0.03 1
29 . 6 THR H H 8.08 0.03 1
30 . 6 THR HA H 4.45 0.03 1
31 . 6 THR HB H 4.26 0.03 1
32 . 6 THR HG2 H 1.28 0.03 1
33 . 6 THR CA C 60.78 0.03 1
34 . 6 THR CB C 68.58 0.03 1
35 . 6 THR CG2 C 20.12 0.03 1
36 . 6 THR N N 112.83 0.03 1
37 . 7 ASN H H 8.36 0.03 1
38 . 7 ASN HA H 4.72 0.03 1
39 . 7 ASN HB2 H 2.83 0.03 1
40 . 7 ASN HB3 H 2.83 0.03 1
41 . 7 ASN CA C 52.02 0.03 1
42 . 7 ASN CB C 37.32 0.03 1
43 . 7 ASN N N 119.61 0.03 1
44 . 8 MET H H 8.26 0.03 1
45 . 8 MET HA H 4.45 0.03 1
46 . 8 MET HB2 H 2.01 0.03 1
47 . 8 MET HB3 H 2.10 0.03 1
48 . 8 MET HG2 H 2.57 0.03 1
49 . 8 MET HG3 H 2.57 0.03 1
50 . 8 MET CA C 54.20 0.03 1
51 . 8 MET CB C 30.96 0.03 1
52 . 8 MET N N 121.02 0.03 1
53 . 9 ALA H H 8.21 0.03 1
54 . 9 ALA HA H 4.73 0.03 1
55 . 9 ALA HB H 1.16 0.03 1
56 . 9 ALA CA C 50.92 0.03 1
57 . 9 ALA CB C 17.58 0.03 1
58 . 9 ALA N N 123.70 0.03 1
59 . 10 ILE H H 8.04 0.03 1
60 . 10 ILE HA H 4.26 0.03 1
61 . 10 ILE HB H 1.73 0.03 1
62 . 10 ILE HG12 H 1.35 0.03 1
63 . 10 ILE HG13 H 1.35 0.03 1
64 . 10 ILE HG2 H 0.88 0.03 1
65 . 10 ILE HD1 H 0.70 0.03 1
66 . 10 ILE CA C 61.04 0.03 1
67 . 10 ILE CB C 37.08 0.03 1
68 . 10 ILE N N 119.61 0.03 1
69 . 11 HIS H H 8.36 0.03 1
70 . 11 HIS HA H 4.54 0.03 1
71 . 11 HIS HB2 H 2.82 0.03 1
72 . 11 HIS HB3 H 2.82 0.03 1
73 . 11 HIS CA C 56.67 0.03 1
74 . 11 HIS CB C 25.82 0.03 1
75 . 11 HIS N N 118.27 0.03 1
76 . 12 ARG H H 8.59 0.03 1
77 . 12 ARG HA H 4.54 0.03 1
78 . 12 ARG HB2 H 1.64 0.03 1
79 . 12 ARG HB3 H 1.64 0.03 1
80 . 12 ARG CA C 56.94 0.03 1
81 . 12 ARG CB C 25.82 0.03 1
82 . 12 ARG N N 117.60 0.03 1
83 . 13 SER H H 8.41 0.03 1
84 . 13 SER HA H 4.54 0.03 1
85 . 13 SER HB2 H 3.88 0.03 1
86 . 13 SER HB3 H 4.08 0.03 1
87 . 13 SER CA C 57.48 0.03 1
88 . 13 SER CB C 61.84 0.03 1
89 . 13 SER N N 117.10 0.03 1
90 . 14 GLN H H 8.10 0.03 1
91 . 14 GLN HA H 3.98 0.03 1
92 . 14 GLN HB2 H 2.21 0.03 1
93 . 14 GLN HB3 H 2.21 0.03 1
94 . 14 GLN HG2 H 2.58 0.03 1
95 . 14 GLN HG3 H 2.58 0.03 1
96 . 14 GLN CA C 53.93 0.03 1
97 . 14 GLN CB C 27.52 0.03 1
98 . 14 GLN N N 121.90 0.03 1
99 . 15 PRO HD2 H 3.51 0.03 1
100 . 15 PRO CA C 61.68 0.03 1
101 . 15 PRO CB C 32.58 0.03 1
102 . 16 TRP H H 8.43 0.03 1
103 . 16 TRP HA H 5.38 0.03 1
104 . 16 TRP HB2 H 2.76 0.03 1
105 . 16 TRP HB3 H 2.95 0.03 1
106 . 16 TRP CA C 57.22 0.03 1
107 . 16 TRP CB C 25.82 0.03 1
108 . 16 TRP N N 120.68 0.03 1
109 . 17 PHE H H 10.59 0.03 1
110 . 17 PHE HA H 4.07 0.03 1
111 . 17 PHE HB2 H 3.04 0.03 1
112 . 17 PHE HB3 H 3.13 0.03 1
113 . 17 PHE CA C 53.93 0.03 1
114 . 17 PHE CB C 37.07 0.03 1
115 . 17 PHE N N 122.34 0.03 1
116 . 18 HIS H H 8.28 0.03 1
117 . 18 HIS HA H 4.73 0.03 1
118 . 18 HIS HB2 H 2.76 0.03 1
119 . 18 HIS HB3 H 2.85 0.03 1
120 . 18 HIS CA C 50.65 0.03 1
121 . 18 HIS CB C 26.94 0.03 1
122 . 18 HIS N N 122.34 0.03 1
123 . 19 HIS H H 7.99 0.03 1
124 . 19 HIS HA H 4.73 0.03 1
125 . 19 HIS HB2 H 2.95 0.03 1
126 . 19 HIS HB3 H 3.23 0.03 1
127 . 19 HIS CA C 52.84 0.03 1
128 . 19 HIS CB C 28.08 0.03 1
129 . 19 HIS N N 120.95 0.03 1
130 . 20 LYS H H 9.28 0.03 1
131 . 20 LYS HA H 3.98 0.03 1
132 . 20 LYS HB2 H 1.82 0.03 1
133 . 20 LYS HB3 H 1.82 0.03 1
134 . 20 LYS HG2 H 1.16 0.03 1
135 . 20 LYS HG3 H 1.16 0.03 1
136 . 20 LYS HD2 H 1.45 0.03 1
137 . 20 LYS HD3 H 1.45 0.03 1
138 . 20 LYS CA C 55.58 0.03 1
139 . 20 LYS CB C 32.58 0.03 1
140 . 20 LYS N N 123.80 0.03 1
141 . 21 ILE H H 7.40 0.03 1
142 . 21 ILE HA H 4.73 0.03 1
143 . 21 ILE HB H 1.82 0.03 1
144 . 21 ILE HG12 H 1.35 0.03 1
145 . 21 ILE HG13 H 1.35 0.03 1
146 . 21 ILE HG2 H 0.98 0.03 1
147 . 21 ILE HD1 H 0.70 0.03 1
148 . 21 ILE CA C 58.31 0.03 1
149 . 21 ILE CB C 35.95 0.03 1
150 . 21 ILE N N 114.71 0.03 1
151 . 22 SER H H 8.71 0.03 1
152 . 22 SER HA H 4.45 0.03 1
153 . 22 SER HB2 H 3.98 0.03 1
154 . 22 SER HB3 H 3.98 0.03 1
155 . 22 SER CA C 55.03 0.03 1
156 . 22 SER CB C 61.56 0.03 1
157 . 22 SER N N 119.79 0.03 1
158 . 23 ARG H H 8.87 0.03 1
159 . 23 ARG HA H 4.26 0.03 1
160 . 23 ARG HB2 H 1.73 0.03 1
161 . 23 ARG HB3 H 1.73 0.03 1
162 . 23 ARG HG2 H 1.26 0.03 1
163 . 23 ARG HG3 H 1.26 0.03 1
164 . 23 ARG HD2 H 3.03 0.03 1
165 . 23 ARG HD3 H 3.03 0.03 1
166 . 23 ARG CA C 58.58 0.03 1
167 . 23 ARG CB C 27.78 0.03 1
168 . 23 ARG N N 121.12 0.03 1
169 . 24 ASP H H 8.29 0.03 1
170 . 24 ASP HA H 4.26 0.03 1
171 . 24 ASP HB2 H 2.57 0.03 1
172 . 24 ASP HB3 H 3.51 0.03 1
173 . 24 ASP CA C 55.85 0.03 1
174 . 24 ASP CB C 39.32 0.03 1
175 . 24 ASP N N 118.38 0.03 1
176 . 25 GLU H H 8.00 0.03 1
177 . 25 GLU HA H 3.88 0.03 1
178 . 25 GLU HB2 H 1.91 0.03 1
179 . 25 GLU HB3 H 1.91 0.03 1
180 . 25 GLU HG2 H 2.20 0.03 1
181 . 25 GLU HG3 H 2.20 0.03 1
182 . 25 GLU CA C 56.95 0.03 1
183 . 25 GLU CB C 28.63 0.03 1
184 . 25 GLU N N 122.46 0.03 1
185 . 26 ALA H H 8.41 0.03 1
186 . 26 ALA HA H 3.79 0.03 1
187 . 26 ALA HB H 1.35 0.03 1
188 . 26 ALA CA C 53.39 0.03 1
189 . 26 ALA CB C 16.27 0.03 1
190 . 26 ALA N N 121.12 0.03 1
191 . 27 GLN H H 8.02 0.03 1
192 . 27 GLN HA H 3.79 0.03 1
193 . 27 GLN HB2 H 1.91 0.03 1
194 . 27 GLN HB3 H 2.21 0.03 1
195 . 27 GLN HG2 H 2.38 0.03 1
196 . 27 GLN HG3 H 2.85 0.03 1
197 . 27 GLN CA C 58.58 0.03 1
198 . 27 GLN CB C 25.82 0.03 1
199 . 27 GLN N N 114.58 0.03 1
200 . 28 ARG H H 7.92 0.03 1
201 . 28 ARG HA H 3.79 0.03 1
202 . 28 ARG HB2 H 1.73 0.03 1
203 . 28 ARG HB3 H 1.82 0.03 1
204 . 28 ARG HG2 H 1.45 0.03 1
205 . 28 ARG HG3 H 1.45 0.03 1
206 . 28 ARG HD2 H 3.13 0.03 1
207 . 28 ARG HD3 H 3.13 0.03 1
208 . 28 ARG CA C 58.58 0.03 1
209 . 28 ARG CB C 28.08 0.03 1
210 . 28 ARG N N 119.86 0.03 1
211 . 29 LEU H H 8.19 0.03 1
212 . 29 LEU HA H 3.88 0.03 1
213 . 29 LEU HB2 H 1.73 0.03 1
214 . 29 LEU HB3 H 1.73 0.03 1
215 . 29 LEU HG H 1.26 0.03 1
216 . 29 LEU HD1 H 0.70 0.03 1
217 . 29 LEU HD2 H 0.79 0.03 1
218 . 29 LEU CA C 56.40 0.03 1
219 . 29 LEU CB C 43.28 0.03 1
220 . 29 LEU N N 120.14 0.03 1
221 . 30 ILE H H 7.73 0.03 1
222 . 30 ILE HA H 3.51 0.03 1
223 . 30 ILE HB H 2.20 0.03 1
224 . 30 ILE HG12 H 1.63 0.03 1
225 . 30 ILE HG13 H 1.63 0.03 1
226 . 30 ILE HG2 H 0.88 0.03 1
227 . 30 ILE HD1 H 0.78 0.03 1
228 . 30 ILE CA C 63.78 0.03 1
229 . 30 ILE CB C 37.08 0.03 1
230 . 30 ILE N N 119.50 0.03 1
231 . 31 ILE H H 8.56 0.03 1
232 . 31 ILE HA H 4.06 0.03 1
233 . 31 ILE HB H 1.82 0.03 1
234 . 31 ILE HG12 H 1.44 0.03 1
235 . 31 ILE HG13 H 1.44 0.03 1
236 . 31 ILE HG2 H 0.78 0.03 1
237 . 31 ILE HD1 H 0.60 0.03 1
238 . 31 ILE CA C 58.31 0.03 1
239 . 31 ILE CB C 35.95 0.03 1
240 . 31 ILE N N 114.71 0.03 1
241 . 32 GLN H H 8.12 0.03 1
242 . 32 GLN HA H 3.98 0.03 1
243 . 32 GLN HB2 H 2.21 0.03 1
244 . 32 GLN HB3 H 2.21 0.03 1
245 . 32 GLN HG2 H 2.48 0.03 1
246 . 32 GLN HG3 H 2.48 0.03 1
247 . 32 GLN CA C 56.67 0.03 1
248 . 32 GLN CB C 26.39 0.03 1
249 . 32 GLN N N 119.79 0.03 1
250 . 33 GLN H H 7.45 0.03 1
251 . 33 GLN HA H 4.26 0.03 1
252 . 33 GLN HB2 H 2.10 0.03 1
253 . 33 GLN HB3 H 2.10 0.03 1
254 . 33 GLN HG2 H 2.38 0.03 1
255 . 33 GLN HG3 H 2.38 0.03 1
256 . 33 GLN CA C 54.75 0.03 1
257 . 33 GLN CB C 27.51 0.03 1
258 . 33 GLN N N 117.25 0.03 1
259 . 34 GLY H H 7.98 0.03 1
260 . 34 GLY HA2 H 3.60 0.03 1
261 . 34 GLY HA3 H 4.26 0.03 1
262 . 34 GLY CA C 43.54 0.03 1
263 . 34 GLY N N 107.39 0.03 1
264 . 35 LEU H H 7.92 0.03 1
265 . 35 LEU HA H 3.79 0.03 1
266 . 35 LEU HB2 H 1.54 0.03 1
267 . 35 LEU HB3 H 1.82 0.03 1
268 . 35 LEU HG H 1.45 0.03 1
269 . 35 LEU HD1 H 0.32 0.03 1
270 . 35 LEU HD2 H 0.60 0.03 1
271 . 35 LEU CA C 53.66 0.03 1
272 . 35 LEU CB C 38.75 0.03 1
273 . 35 LEU N N 119.01 0.03 1
274 . 36 VAL H H 7.11 0.03 1
275 . 36 VAL HA H 3.88 0.03 1
276 . 36 VAL HB H 1.82 0.03 1
277 . 36 VAL HG1 H 0.88 0.03 1
278 . 36 VAL HG2 H 0.98 0.03 1
279 . 36 VAL CA C 59.95 0.03 1
280 . 36 VAL CB C 30.89 0.03 1
281 . 36 VAL N N 122.46 0.03 1
282 . 37 ASP H H 8.86 0.03 1
283 . 37 ASP HA H 4.45 0.03 1
284 . 37 ASP HB2 H 2.66 0.03 1
285 . 37 ASP HB3 H 3.04 0.03 1
286 . 37 ASP CA C 54.48 0.03 1
287 . 37 ASP CB C 38.20 0.03 1
288 . 37 ASP N N 127.58 0.03 1
289 . 38 GLY H H 9.19 0.03 1
290 . 38 GLY HA2 H 3.41 0.03 1
291 . 38 GLY HA3 H 3.98 0.03 1
292 . 38 GLY CA C 44.36 0.03 1
293 . 38 GLY N N 110.05 0.03 1
294 . 39 VAL H H 7.74 0.03 1
295 . 39 VAL HA H 5.01 0.03 1
296 . 39 VAL HB H 2.20 0.03 1
297 . 39 VAL HG1 H 0.79 0.03 1
298 . 39 VAL HG2 H 0.88 0.03 1
299 . 39 VAL CA C 61.86 0.03 1
300 . 39 VAL CB C 30.98 0.03 1
301 . 39 VAL N N 123.24 0.03 1
302 . 40 PHE H H 8.12 0.03 1
303 . 40 PHE HA H 6.13 0.03 1
304 . 40 PHE HB2 H 2.76 0.03 1
305 . 40 PHE HB3 H 3.13 0.03 1
306 . 40 PHE CA C 54.20 0.03 1
307 . 40 PHE CB C 38.20 0.03 1
308 . 40 PHE N N 120.99 0.03 1
309 . 41 LEU H H 9.22 0.03 1
310 . 41 LEU HA H 4.73 0.03 1
311 . 41 LEU HB2 H 1.72 0.03 1
312 . 41 LEU HB3 H 2.21 0.03 1
313 . 41 LEU HG H 1.25 0.03 1
314 . 41 LEU HD1 H 0.32 0.03 1
315 . 41 LEU HD2 H 0.70 0.03 1
316 . 41 LEU CA C 53.38 0.03 1
317 . 41 LEU CB C 40.44 0.03 1
318 . 41 LEU N N 114.97 0.03 1
319 . 42 VAL H H 9.24 0.03 1
320 . 42 VAL HA H 5.48 0.03 1
321 . 42 VAL HB H 1.82 0.03 1
322 . 42 VAL HG1 H 0.88 0.03 1
323 . 42 VAL HG2 H 0.98 0.03 1
324 . 42 VAL CA C 59.40 0.03 1
325 . 42 VAL CB C 32.23 0.03 1
326 . 42 VAL N N 120.78 0.03 1
327 . 43 ARG H H 9.26 0.03 1
328 . 43 ARG HA H 5.20 0.03 1
329 . 43 ARG HB2 H 1.73 0.03 1
330 . 43 ARG HB3 H 1.73 0.03 1
331 . 43 ARG HG2 H 1.35 0.03 1
332 . 43 ARG HG3 H 1.35 0.03 1
333 . 43 ARG HD2 H 3.22 0.03 1
334 . 43 ARG HD3 H 3.22 0.03 1
335 . 43 ARG CA C 51.20 0.03 1
336 . 43 ARG CB C 25.82 0.03 1
337 . 43 ARG N N 123.16 0.03 1
338 . 44 ASP H H 8.30 0.03 1
339 . 44 ASP HA H 4.73 0.03 1
340 . 44 ASP HB2 H 2.85 0.03 1
341 . 44 ASP HB3 H 2.85 0.03 1
342 . 44 ASP CA C 52.02 0.03 1
343 . 44 ASP CB C 39.89 0.03 1
344 . 44 ASP N N 120.01 0.03 1
345 . 45 SER H H 8.23 0.03 1
346 . 45 SER HA H 4.45 0.03 1
347 . 45 SER HB2 H 3.60 0.03 1
348 . 45 SER HB3 H 3.79 0.03 1
349 . 45 SER CA C 55.85 0.03 1
350 . 45 SER CB C 62.39 0.03 1
351 . 45 SER N N 113.31 0.03 1
352 . 46 GLN H H 8.84 0.03 1
353 . 46 GLN HA H 5.01 0.03 1
354 . 46 GLN HB2 H 1.82 0.03 1
355 . 46 GLN HB3 H 2.20 0.03 1
356 . 46 GLN HG2 H 2.38 0.03 1
357 . 46 GLN HG3 H 3.03 0.03 1
358 . 46 GLN CA C 55.58 0.03 1
359 . 46 GLN CB C 27.51 0.03 1
360 . 46 GLN N N 122.95 0.03 1
361 . 47 SER H H 8.09 0.03 1
362 . 47 SER HA H 4.73 0.03 1
363 . 47 SER HB2 H 3.51 0.03 1
364 . 47 SER HB3 H 3.79 0.03 1
365 . 47 SER CA C 57.49 0.03 1
366 . 47 SER CB C 62.39 0.03 1
367 . 47 SER N N 114.19 0.03 1
368 . 48 ASN H H 7.59 0.03 1
369 . 48 ASN HA H 5.20 0.03 1
370 . 48 ASN HB2 H 2.57 0.03 1
371 . 48 ASN HB3 H 2.83 0.03 1
372 . 48 ASN CA C 49.28 0.03 1
373 . 48 ASN CB C 38.37 0.03 1
374 . 48 ASN N N 119.73 0.03 1
375 . 49 PRO HA H 4.54 0.03 1
376 . 49 PRO HB2 H 1.92 0.03 1
377 . 49 PRO HB3 H 1.92 0.03 1
378 . 49 PRO HG2 H 1.73 0.03 1
379 . 49 PRO HG3 H 1.73 0.03 1
380 . 49 PRO HD2 H 3.70 0.03 1
381 . 49 PRO HD3 H 3.70 0.03 1
382 . 49 PRO CA C 62.69 0.03 1
383 . 49 PRO CB C 30.89 0.03 1
384 . 50 LYS H H 8.26 0.03 1
385 . 50 LYS HA H 4.16 0.03 1
386 . 50 LYS HB2 H 2.01 0.03 1
387 . 50 LYS HB3 H 2.10 0.03 1
388 . 50 LYS HG2 H 0.88 0.03 1
389 . 50 LYS HG3 H 1.45 0.03 1
390 . 50 LYS HD2 H 1.45 0.03 1
391 . 50 LYS HD3 H 1.45 0.03 1
392 . 50 LYS CA C 55.03 0.03 1
393 . 50 LYS CB C 30.32 0.03 1
394 . 50 LYS N N 116.15 0.03 1
395 . 51 THR H H 7.58 0.03 1
396 . 51 THR HA H 4.73 0.03 1
397 . 51 THR HB H 4.26 0.03 1
398 . 51 THR HG2 H 1.28 0.03 1
399 . 51 THR CA C 60.23 0.03 1
400 . 51 THR CB C 68.58 0.03 1
401 . 51 THR CG2 C 20.76 0.03 1
402 . 51 THR N N 112.99 0.03 1
403 . 52 PHE H H 8.59 0.03 1
404 . 52 PHE HA H 5.29 0.03 1
405 . 52 PHE HB2 H 2.85 0.03 1
406 . 52 PHE HB3 H 3.25 0.03 1
407 . 52 PHE CA C 54.48 0.03 1
408 . 52 PHE CB C 37.63 0.03 1
409 . 52 PHE N N 120.99 0.03 1
410 . 53 VAL H H 9.52 0.03 1
411 . 53 VAL HA H 4.82 0.03 1
412 . 53 VAL HB H 1.82 0.03 1
413 . 53 VAL HG1 H 0.79 0.03 1
414 . 53 VAL HG2 H 0.88 0.03 1
415 . 53 VAL CA C 60.23 0.03 1
416 . 53 VAL CB C 30.32 0.03 1
417 . 53 VAL N N 119.73 0.03 1
418 . 54 LEU H H 9.41 0.03 1
419 . 54 LEU HA H 5.48 0.03 1
420 . 54 LEU HB2 H 1.45 0.03 1
421 . 54 LEU HB3 H 1.54 0.03 1
422 . 54 LEU HG H 1.35 0.03 1
423 . 54 LEU HD1 H 0.79 0.03 1
424 . 54 LEU HD2 H 0.88 0.03 1
425 . 54 LEU CA C 52.29 0.03 1
426 . 54 LEU CB C 42.70 0.03 1
427 . 54 LEU N N 129.97 0.03 1
428 . 55 SER H H 9.18 0.03 1
429 . 55 SER HA H 4.73 0.03 1
430 . 55 SER HB2 H 3.51 0.03 1
431 . 55 SER HB3 H 3.51 0.03 1
432 . 55 SER CA C 56.40 0.03 1
433 . 55 SER CB C 62.39 0.03 1
434 . 55 SER N N 125.83 0.03 1
435 . 56 MET H H 9.22 0.03 1
436 . 56 MET HA H 6.04 0.03 1
437 . 56 MET HB2 H 1.73 0.03 1
438 . 56 MET HB3 H 1.73 0.03 1
439 . 56 MET HG2 H 2.38 0.03 1
440 . 56 MET HG3 H 2.38 0.03 1
441 . 56 MET CA C 52.57 0.03 1
442 . 56 MET CB C 28.41 0.03 1
443 . 56 MET N N 120.29 0.03 1
444 . 57 SER H H 8.76 0.03 1
445 . 57 SER HA H 5.38 0.03 1
446 . 57 SER HB2 H 3.51 0.03 1
447 . 57 SER HB3 H 3.60 0.03 1
448 . 57 SER CA C 54.21 0.03 1
449 . 57 SER CB C 63.51 0.03 1
450 . 57 SER N N 112.99 0.03 1
451 . 58 HIS H H 8.81 0.03 1
452 . 58 HIS HA H 4.63 0.03 1
453 . 58 HIS HB2 H 2.76 0.03 1
454 . 58 HIS HB3 H 3.04 0.03 1
455 . 58 HIS CA C 56.67 0.03 1
456 . 58 HIS CB C 27.76 0.03 1
457 . 58 HIS N N 122.53 0.03 1
458 . 59 GLY H H 8.79 0.03 1
459 . 59 GLY HA2 H 3.32 0.03 1
460 . 59 GLY HA3 H 3.60 0.03 1
461 . 59 GLY CA C 45.73 0.03 1
462 . 59 GLY N N 119.73 0.03 1
463 . 60 GLN H H 9.27 0.03 1
464 . 60 GLN HA H 3.41 0.03 1
465 . 60 GLN HB2 H 2.20 0.03 1
466 . 60 GLN HB3 H 2.20 0.03 1
467 . 60 GLN HG2 H 2.29 0.03 1
468 . 60 GLN HG3 H 2.29 0.03 1
469 . 60 GLN CA C 55.85 0.03 1
470 . 60 GLN CB C 24.70 0.03 1
471 . 60 GLN N N 110.68 0.03 1
472 . 61 LYS H H 7.59 0.03 1
473 . 61 LYS HA H 4.45 0.03 1
474 . 61 LYS HB2 H 1.73 0.03 1
475 . 61 LYS HB3 H 1.73 0.03 1
476 . 61 LYS HG2 H 1.45 0.03 1
477 . 61 LYS HG3 H 1.45 0.03 1
478 . 61 LYS HD2 H 1.45 0.03 1
479 . 61 LYS HD3 H 1.45 0.03 1
480 . 61 LYS CA C 52.02 0.03 1
481 . 61 LYS CB C 30.32 0.03 1
482 . 61 LYS N N 118.39 0.03 1
483 . 62 ILE H H 8.44 0.03 1
484 . 62 ILE HA H 4.54 0.03 1
485 . 62 ILE HB H 1.73 0.03 1
486 . 62 ILE HG12 H 1.35 0.03 1
487 . 62 ILE HG13 H 1.45 0.03 1
488 . 62 ILE HG2 H 0.70 0.03 1
489 . 62 ILE HD1 H 0.41 0.03 1
490 . 62 ILE CA C 58.85 0.03 1
491 . 62 ILE CB C 35.95 0.03 1
492 . 62 ILE N N 121.34 0.03 1
493 . 63 LYS H H 9.20 0.03 1
494 . 63 LYS HA H 4.45 0.03 1
495 . 63 LYS HB2 H 1.63 0.03 1
496 . 63 LYS HB3 H 1.63 0.03 1
497 . 63 LYS HG2 H 1.35 0.03 1
498 . 63 LYS HG3 H 1.35 0.03 1
499 . 63 LYS CA C 52.02 0.03 1
500 . 63 LYS CB C 30.32 0.03 1
501 . 63 LYS N N 128.07 0.03 1
502 . 64 HIS H H 8.81 0.03 1
503 . 64 HIS HA H 5.01 0.03 1
504 . 64 HIS HB2 H 3.04 0.03 1
505 . 64 HIS HB3 H 3.04 0.03 1
506 . 64 HIS CA C 52.29 0.03 1
507 . 64 HIS CB C 29.76 0.03 1
508 . 64 HIS N N 122.53 0.03 1
509 . 65 PHE H H 8.79 0.03 1
510 . 65 PHE HA H 5.01 0.03 1
511 . 65 PHE HB2 H 2.57 0.03 1
512 . 65 PHE HB3 H 3.04 0.03 1
513 . 65 PHE CA C 53.93 0.03 1
514 . 65 PHE CB C 37.97 0.03 1
515 . 65 PHE N N 122.95 0.03 1
516 . 66 GLN H H 9.41 0.03 1
517 . 66 GLN HA H 5.38 0.03 1
518 . 66 GLN HB2 H 1.73 0.03 1
519 . 66 GLN HB3 H 2.10 0.03 1
520 . 66 GLN HG2 H 2.29 0.03 1
521 . 66 GLN HG3 H 2.38 0.03 1
522 . 66 GLN CA C 53.66 0.03 1
523 . 66 GLN CB C 24.70 0.03 1
524 . 66 GLN N N 117.97 0.03 1
525 . 67 ILE H H 9.00 0.03 1
526 . 67 ILE HA H 6.04 0.03 1
527 . 67 ILE HB H 2.10 0.03 1
528 . 67 ILE HG12 H 1.16 0.03 1
529 . 67 ILE HG13 H 1.82 0.03 1
530 . 67 ILE HG2 H 0.88 0.03 1
531 . 67 ILE HD1 H 0.79 0.03 1
532 . 67 ILE CA C 59.13 0.03 1
533 . 67 ILE CB C 37.08 0.03 1
534 . 67 ILE N N 114.96 0.03 1
535 . 68 ILE H H 9.06 0.03 1
536 . 68 ILE HA H 5.38 0.03 1
537 . 68 ILE HB H 1.63 0.03 1
538 . 68 ILE HG12 H 1.26 0.03 1
539 . 68 ILE HG13 H 0.98 0.03 1
540 . 68 ILE HG2 H 0.88 0.03 1
541 . 68 ILE HD1 H 0.41 0.03 1
542 . 68 ILE CA C 57.22 0.03 1
543 . 68 ILE CB C 37.72 0.03 1
544 . 68 ILE N N 125.20 0.03 1
545 . 69 PRO HA H 4.82 0.03 1
546 . 69 PRO HB2 H 1.82 0.03 1
547 . 69 PRO HB3 H 1.82 0.03 1
548 . 69 PRO HG2 H 2.10 0.03 1
549 . 69 PRO HG3 H 2.10 0.03 1
550 . 69 PRO HD2 H 3.79 0.03 1
551 . 69 PRO HD3 H 3.79 0.03 1
552 . 69 PRO CA C 59.67 0.03 1
553 . 69 PRO CB C 30.32 0.03 1
554 . 70 VAL H H 8.81 0.03 1
555 . 70 VAL HA H 4.26 0.03 1
556 . 70 VAL HB H 1.82 0.03 1
557 . 70 VAL HG1 H 0.79 0.03 1
558 . 70 VAL HG2 H 0.79 0.03 1
559 . 70 VAL CA C 58.58 0.03 1
560 . 70 VAL CB C 30.89 0.03 1
561 . 70 VAL N N 120.99 0.03 1
562 . 71 GLU H H 8.48 0.03 1
563 . 71 GLU HA H 5.20 0.03 1
564 . 71 GLU HB2 H 1.82 0.03 1
565 . 71 GLU HB3 H 1.91 0.03 1
566 . 71 GLU HG2 H 2.38 0.03 1
567 . 71 GLU HG3 H 2.38 0.03 1
568 . 71 GLU CA C 53.39 0.03 1
569 . 71 GLU CB C 29.76 0.03 1
570 . 71 GLU N N 126.94 0.03 1
571 . 72 ASP H H 8.88 0.03 1
572 . 72 ASP HA H 4.73 0.03 1
573 . 72 ASP HB2 H 3.04 0.03 1
574 . 72 ASP HB3 H 3.04 0.03 1
575 . 72 ASP CA C 52.57 0.03 1
576 . 72 ASP CB C 41.58 0.03 1
577 . 72 ASP N N 124.44 0.03 1
578 . 73 ASP H H 9.06 0.03 1
579 . 73 ASP HA H 4.26 0.03 1
580 . 73 ASP HB2 H 2.38 0.03 1
581 . 73 ASP HB3 H 3.04 0.03 1
582 . 73 ASP CA C 53.39 0.03 1
583 . 73 ASP CB C 37.63 0.03 1
584 . 73 ASP N N 126.97 0.03 1
585 . 74 GLY H H 8.66 0.03 1
586 . 74 GLY HA2 H 3.60 0.03 1
587 . 74 GLY HA3 H 4.16 0.03 1
588 . 74 GLY CA C 43.27 0.03 1
589 . 74 GLY N N 105.00 0.03 1
590 . 75 GLU H H 7.74 0.03 1
591 . 75 GLU HA H 4.45 0.03 1
592 . 75 GLU HB2 H 1.73 0.03 1
593 . 75 GLU HB3 H 2.10 0.03 1
594 . 75 GLU HG2 H 2.48 0.03 1
595 . 75 GLU HG3 H 2.48 0.03 1
596 . 75 GLU CA C 52.84 0.03 1
597 . 75 GLU CB C 30.32 0.03 1
598 . 75 GLU N N 121.54 0.03 1
599 . 76 MET H H 8.16 0.03 1
600 . 76 MET HA H 5.48 0.03 1
601 . 76 MET HB2 H 2.10 0.03 1
602 . 76 MET HB3 H 2.10 0.03 1
603 . 76 MET HG2 H 2.38 0.03 1
604 . 76 MET HG3 H 2.38 0.03 1
605 . 76 MET CA C 52.57 0.03 1
606 . 76 MET CB C 32.58 0.03 1
607 . 76 MET N N 121.10 0.03 1
608 . 77 PHE H H 9.89 0.03 1
609 . 77 PHE HA H 4.82 0.03 1
610 . 77 PHE HB2 H 2.75 0.03 1
611 . 77 PHE HB3 H 3.04 0.03 1
612 . 77 PHE CA C 55.30 0.03 1
613 . 77 PHE CB C 40.45 0.03 1
614 . 77 PHE N N 124.02 0.03 1
615 . 78 HIS H H 9.05 0.03 1
616 . 78 HIS HA H 4.54 0.03 1
617 . 78 HIS HB2 H 2.85 0.03 1
618 . 78 HIS HB3 H 3.13 0.03 1
619 . 78 HIS CA C 55.03 0.03 1
620 . 78 HIS CB C 25.82 0.03 1
621 . 78 HIS N N 124.27 0.03 1
622 . 79 THR H H 9.38 0.03 1
623 . 79 THR HA H 4.54 0.03 1
624 . 79 THR HB H 4.26 0.03 1
625 . 79 THR HG2 H 1.35 0.03 1
626 . 79 THR CA C 59.13 0.03 1
627 . 79 THR CB C 69.70 0.03 1
628 . 79 THR CG2 C 20.76 0.03 1
629 . 79 THR N N 125.84 0.03 1
630 . 80 LEU H H 10.11 0.03 1
631 . 80 LEU HA H 5.66 0.03 1
632 . 80 LEU HB2 H 1.91 0.03 1
633 . 80 LEU HB3 H 1.54 0.03 1
634 . 80 LEU HG H 0.88 0.03 1
635 . 80 LEU HD1 H 0.41 0.03 1
636 . 80 LEU HD2 H 0.79 0.03 1
637 . 80 LEU CA C 52.56 0.03 1
638 . 80 LEU CB C 42.13 0.03 1
639 . 80 LEU N N 125.31 0.03 1
640 . 81 ASP H H 8.78 0.03 1
641 . 81 ASP HA H 5.01 0.03 1
642 . 81 ASP HB2 H 2.38 0.03 1
643 . 81 ASP HB3 H 3.15 0.03 1
644 . 81 ASP CA C 50.11 0.03 1
645 . 81 ASP CB C 43.26 0.03 1
646 . 81 ASP N N 123.33 0.03 1
647 . 82 ASP H H 9.31 0.03 1
648 . 82 ASP HA H 4.26 0.03 1
649 . 82 ASP HB2 H 2.66 0.03 1
650 . 82 ASP HB3 H 2.95 0.03 1
651 . 82 ASP CA C 53.93 0.03 1
652 . 82 ASP CB C 37.63 0.03 1
653 . 82 ASP N N 117.25 0.03 1
654 . 83 GLY H H 8.37 0.03 1
655 . 83 GLY HA2 H 4.26 0.03 1
656 . 83 GLY HA3 H 4.26 0.03 1
657 . 83 GLY CA C 43.27 0.03 1
658 . 83 GLY N N 103.94 0.03 1
659 . 84 HIS H H 7.49 0.03 1
660 . 84 HIS HA H 4.26 0.03 1
661 . 84 HIS HB2 H 3.04 0.03 1
662 . 84 HIS HB3 H 3.13 0.03 1
663 . 84 HIS CA C 57.49 0.03 1
664 . 84 HIS CB C 25.83 0.03 1
665 . 84 HIS N N 122.84 0.03 1
666 . 85 THR H H 10.58 0.03 1
667 . 85 THR HA H 4.26 0.03 1
668 . 85 THR HB H 3.98 0.03 1
669 . 85 THR HG2 H 0.98 0.03 1
670 . 85 THR CA C 60.78 0.03 1
671 . 85 THR CB C 68.01 0.03 1
672 . 85 THR CG2 C 20.76 0.03 1
673 . 85 THR N N 121.74 0.03 1
674 . 86 ARG H H 8.35 0.03 1
675 . 86 ARG HA H 5.01 0.03 1
676 . 86 ARG HB2 H 1.73 0.03 1
677 . 86 ARG HB3 H 1.73 0.03 1
678 . 86 ARG HG2 H 1.45 0.03 1
679 . 86 ARG HG3 H 1.45 0.03 1
680 . 86 ARG HD2 H 3.22 0.03 1
681 . 86 ARG HD3 H 3.22 0.03 1
682 . 86 ARG CA C 54.21 0.03 1
683 . 86 ARG CB C 25.82 0.03 1
684 . 86 ARG N N 119.56 0.03 1
685 . 87 PHE H H 8.82 0.03 1
686 . 87 PHE HA H 5.29 0.03 1
687 . 87 PHE HB2 H 2.48 0.03 1
688 . 87 PHE HB3 H 2.76 0.03 1
689 . 87 PHE CA C 55.58 0.03 1
690 . 87 PHE CB C 36.51 0.03 1
691 . 87 PHE N N 123.36 0.03 1
692 . 88 THR H H 9.56 0.03 1
693 . 88 THR HA H 4.35 0.03 1
694 . 88 THR HB H 3.51 0.03 1
695 . 88 THR HG2 H 1.45 0.03 1
696 . 88 THR CA C 63.51 0.03 1
697 . 88 THR CB C 69.70 0.03 1
698 . 88 THR CG2 C 20.76 0.03 1
699 . 88 THR N N 117.40 0.03 1
700 . 89 ASP H H 7.60 0.03 1
701 . 89 ASP HA H 4.73 0.03 1
702 . 89 ASP HB2 H 2.38 0.03 1
703 . 89 ASP HB3 H 2.85 0.03 1
704 . 89 ASP CA C 51.72 0.03 1
705 . 89 ASP CB C 37.63 0.03 1
706 . 89 ASP N N 113.79 0.03 1
707 . 90 LEU H H 8.10 0.03 1
708 . 90 LEU HA H 4.26 0.03 1
709 . 90 LEU HB2 H 1.91 0.03 1
710 . 90 LEU HB3 H 1.91 0.03 1
711 . 90 LEU HG H 1.45 0.03 1
712 . 90 LEU HD1 H 0.41 0.03 1
713 . 90 LEU HD2 H 0.88 0.03 1
714 . 90 LEU CA C 51.48 0.03 1
715 . 90 LEU CB C 42.13 0.03 1
716 . 90 LEU N N 120.95 0.03 1
717 . 91 ILE H H 8.02 0.03 1
718 . 91 ILE HA H 3.79 0.03 1
719 . 91 ILE HB H 2.20 0.03 1
720 . 91 ILE HG12 H 1.35 0.03 1
721 . 91 ILE HG13 H 1.63 0.03 1
722 . 91 ILE HG2 H 0.79 0.03 1
723 . 91 ILE HD1 H 0.70 0.03 1
724 . 91 ILE CA C 60.48 0.03 1
725 . 91 ILE CB C 37.72 0.03 1
726 . 91 ILE N N 113.03 0.03 1
727 . 92 GLN H H 8.23 0.03 1
728 . 92 GLN HA H 3.41 0.03 1
729 . 92 GLN HB2 H 2.10 0.03 1
730 . 92 GLN HB3 H 2.10 0.03 1
731 . 92 GLN HG2 H 2.48 0.03 1
732 . 92 GLN HG3 H 2.48 0.03 1
733 . 92 GLN CA C 56.10 0.03 1
734 . 92 GLN CB C 24.70 0.03 1
735 . 92 GLN N N 119.56 0.03 1
736 . 93 LEU H H 7.46 0.03 1
737 . 93 LEU HA H 3.04 0.03 1
738 . 93 LEU HB2 H 1.82 0.03 1
739 . 93 LEU HB3 H 1.54 0.03 1
740 . 93 LEU HG H 1.16 0.03 1
741 . 93 LEU HD1 H 0.32 0.03 1
742 . 93 LEU HD2 H 0.70 0.03 1
743 . 93 LEU CA C 51.20 0.03 1
744 . 93 LEU CB C 42.13 0.03 1
745 . 93 LEU N N 120.95 0.03 1
746 . 94 VAL H H 7.73 0.03 1
747 . 94 VAL HA H 4.45 0.03 1
748 . 94 VAL HB H 1.73 0.03 1
749 . 94 VAL HG1 H 0.88 0.03 1
750 . 94 VAL HG2 H 0.98 0.03 1
751 . 94 VAL CA C 61.92 0.03 1
752 . 94 VAL CB C 30.89 0.03 1
753 . 94 VAL N N 125.06 0.03 1
754 . 95 GLU H H 7.74 0.03 1
755 . 95 GLU HA H 3.79 0.03 1
756 . 95 GLU HB2 H 2.10 0.03 1
757 . 95 GLU HB3 H 2.20 0.03 1
758 . 95 GLU HG2 H 2.29 0.03 1
759 . 95 GLU HG3 H 2.29 0.03 1
760 . 95 GLU CA C 55.58 0.03 1
761 . 95 GLU CB C 30.32 0.03 1
762 . 95 GLU N N 118.94 0.03 1
763 . 96 PHE H H 7.19 0.03 1
764 . 96 PHE HA H 4.16 0.03 1
765 . 96 PHE HB2 H 3.13 0.03 1
766 . 96 PHE HB3 H 3.13 0.03 1
767 . 96 PHE CA C 55.85 0.03 1
768 . 96 PHE CB C 36.51 0.03 1
769 . 96 PHE N N 117.82 0.03 1
770 . 97 TYR H H 7.71 0.03 1
771 . 97 TYR HA H 4.45 0.03 1
772 . 97 TYR HB2 H 2.85 0.03 1
773 . 97 TYR HB3 H 3.32 0.03 1
774 . 97 TYR CA C 56.39 0.03 1
775 . 97 TYR CB C 36.51 0.03 1
776 . 97 TYR N N 114.51 0.03 1
777 . 98 GLN H H 8.38 0.03 1
778 . 98 GLN HA H 4.73 0.03 1
779 . 98 GLN HB2 H 2.10 0.03 1
780 . 98 GLN HB3 H 2.10 0.03 1
781 . 98 GLN HG2 H 2.38 0.03 1
782 . 98 GLN HG3 H 2.38 0.03 1
783 . 98 GLN CA C 55.03 0.03 1
784 . 98 GLN CB C 24.70 0.03 1
785 . 98 GLN N N 119.56 0.03 1
786 . 99 LEU H H 8.13 0.03 1
787 . 99 LEU HA H 4.16 0.03 1
788 . 99 LEU HB2 H 1.73 0.03 1
789 . 99 LEU HB3 H 1.73 0.03 1
790 . 99 LEU HG H 1.35 0.03 1
791 . 99 LEU HD1 H 0.41 0.03 1
792 . 99 LEU HD2 H 0.88 0.03 1
793 . 99 LEU CA C 52.84 0.03 1
794 . 99 LEU CB C 42.13 0.03 1
795 . 99 LEU N N 120.44 0.03 1
796 . 100 ASN H H 8.46 0.03 1
797 . 100 ASN HA H 4.54 0.03 1
798 . 100 ASN HB2 H 2.76 0.03 1
799 . 100 ASN HB3 H 2.76 0.03 1
800 . 100 ASN CA C 52.58 0.03 1
801 . 100 ASN CB C 38.37 0.03 1
802 . 100 ASN N N 120.43 0.03 1
803 . 101 LYS H H 8.42 0.03 1
804 . 101 LYS HA H 4.26 0.03 1
805 . 101 LYS HB2 H 1.73 0.03 1
806 . 101 LYS HB3 H 1.73 0.03 1
807 . 101 LYS HG2 H 1.26 0.03 1
808 . 101 LYS HG3 H 1.26 0.03 1
809 . 101 LYS CA C 57.29 0.03 1
810 . 101 LYS CB C 30.32 0.03 1
811 . 101 LYS N N 121.23 0.03 1
812 . 102 GLY H H 8.33 0.03 1
813 . 102 GLY HA2 H 3.70 0.03 1
814 . 102 GLY HA3 H 3.98 0.03 1
815 . 102 GLY CA C 45.73 0.03 1
816 . 102 GLY N N 103.80 0.03 1
817 . 103 VAL H H 7.46 0.03 1
818 . 103 VAL HA H 4.16 0.03 1
819 . 103 VAL HB H 2.10 0.03 1
820 . 103 VAL HG1 H 0.79 0.03 1
821 . 103 VAL HG2 H 1.07 0.03 1
822 . 103 VAL CA C 60.23 0.03 1
823 . 103 VAL CB C 29.77 0.03 1
824 . 103 VAL N N 118.92 0.03 1
825 . 104 LEU H H 8.23 0.03 1
826 . 104 LEU HA H 4.45 0.03 1
827 . 104 LEU HB2 H 1.73 0.03 1
828 . 104 LEU HB3 H 1.73 0.03 1
829 . 104 LEU HG H 1.35 0.03 1
830 . 104 LEU HD1 H 0.79 0.03 1
831 . 104 LEU HD2 H 0.79 0.03 1
832 . 104 LEU CA C 54.21 0.03 1
833 . 104 LEU CB C 42.13 0.03 1
834 . 104 LEU N N 121.74 0.03 1
835 . 105 PRO HA H 4.82 0.03 1
836 . 105 PRO HB2 H 1.82 0.03 1
837 . 105 PRO HB3 H 1.82 0.03 1
838 . 105 PRO HG2 H 1.91 0.03 1
839 . 105 PRO HG3 H 1.91 0.03 1
840 . 105 PRO HD2 H 3.70 0.03 1
841 . 105 PRO HD3 H 3.70 0.03 1
842 . 105 PRO CA C 61.86 0.03 1
843 . 105 PRO CB C 28.36 0.03 1
844 . 106 CYS H H 7.10 0.03 1
845 . 106 CYS HA H 4.16 0.03 1
846 . 106 CYS HB2 H 2.66 0.03 1
847 . 106 CYS HB3 H 2.76 0.03 1
848 . 106 CYS CA C 53.10 0.03 1
849 . 106 CYS CB C 28.11 0.03 1
850 . 106 CYS N N 110.11 0.03 1
851 . 107 LYS H H 7.78 0.03 1
852 . 107 LYS HA H 3.98 0.03 1
853 . 107 LYS HB2 H 1.82 0.03 1
854 . 107 LYS HB3 H 1.82 0.03 1
855 . 107 LYS HG2 H 1.35 0.03 1
856 . 107 LYS HG3 H 1.35 0.03 1
857 . 107 LYS CA C 55.03 0.03 1
858 . 107 LYS CB C 28.08 0.03 1
859 . 107 LYS N N 122.36 0.03 1
860 . 108 LEU H H 8.29 0.03 1
861 . 108 LEU HA H 4.25 0.03 1
862 . 108 LEU HB2 H 1.73 0.03 1
863 . 108 LEU HB3 H 1.73 0.03 1
864 . 108 LEU HG H 1.35 0.03 1
865 . 108 LEU HD1 H 0.79 0.03 1
866 . 108 LEU HD2 H 0.79 0.03 1
867 . 108 LEU CA C 53.66 0.03 1
868 . 108 LEU CB C 39.89 0.03 1
869 . 108 LEU N N 118.36 0.03 1
870 . 109 LYS H H 8.37 0.03 1
871 . 109 LYS HA H 3.60 0.03 1
872 . 109 LYS HB2 H 1.73 0.03 1
873 . 109 LYS HB3 H 1.73 0.03 1
874 . 109 LYS HG2 H 1.35 0.03 1
875 . 109 LYS HG3 H 1.35 0.03 1
876 . 109 LYS CA C 56.10 0.03 1
877 . 109 LYS CB C 27.52 0.03 1
878 . 109 LYS N N 118.96 0.03 1
879 . 110 HIS H H 8.51 0.03 1
880 . 110 HIS HA H 5.57 0.03 1
881 . 110 HIS HB2 H 2.73 0.03 1
882 . 110 HIS HB3 H 3.03 0.03 1
883 . 110 HIS CA C 51.20 0.03 1
884 . 110 HIS CB C 28.08 0.03 1
885 . 110 HIS N N 126.42 0.03 1
886 . 111 TYR H H 7.45 0.03 1
887 . 111 TYR HA H 5.29 0.03 1
888 . 111 TYR HB2 H 2.38 0.03 1
889 . 111 TYR HB3 H 2.76 0.03 1
890 . 111 TYR CA C 56.10 0.03 1
891 . 111 TYR CB C 37.63 0.03 1
892 . 111 TYR N N 123.66 0.03 1
893 . 112 CYS H H 8.18 0.03 1
894 . 112 CYS HA H 4.73 0.03 1
895 . 112 CYS HB2 H 2.66 0.03 1
896 . 112 CYS HB3 H 2.76 0.03 1
897 . 112 CYS CA C 56.75 0.03 1
898 . 112 CYS CB C 30.88 0.03 1
899 . 112 CYS N N 119.59 0.03 1
900 . 113 ALA H H 8.71 0.03 1
901 . 113 ALA HA H 4.45 0.03 1
902 . 113 ALA HB H 1.45 0.03 1
903 . 113 ALA CA C 50.93 0.03 1
904 . 113 ALA CB C 18.01 0.03 1
905 . 113 ALA N N 131.01 0.03 1
906 . 114 ARG H H 8.50 0.03 1
907 . 114 ARG HA H 4.07 0.03 1
908 . 114 ARG HB2 H 1.82 0.03 1
909 . 114 ARG HB3 H 1.82 0.03 1
910 . 114 ARG HG2 H 1.45 0.03 1
911 . 114 ARG HG3 H 1.45 0.03 1
912 . 114 ARG HD2 H 3.03 0.03 1
913 . 114 ARG HD3 H 3.03 0.03 1
914 . 114 ARG CA C 54.75 0.03 1
915 . 114 ARG CB C 25.27 0.03 1
916 . 114 ARG N N 121.64 0.03 1
917 . 115 ILE H H 8.27 0.03 1
918 . 115 ILE HA H 4.07 0.03 1
919 . 115 ILE HB H 1.82 0.03 1
920 . 115 ILE HG12 H 1.26 0.03 1
921 . 115 ILE HG13 H 1.26 0.03 1
922 . 115 ILE HG2 H 0.88 0.03 1
923 . 115 ILE HD1 H 0.88 0.03 1
924 . 115 ILE CA C 59.40 0.03 1
925 . 115 ILE CB C 37.60 0.03 1
926 . 115 ILE N N 124.03 0.03 1
927 . 116 ALA H H 8.27 0.03 1
928 . 116 ALA HA H 4.35 0.03 1
929 . 116 ALA HB H 1.35 0.03 1
930 . 116 ALA CA C 50.39 0.03 1
931 . 116 ALA CB C 17.42 0.03 1
932 . 116 ALA N N 128.26 0.03 1
933 . 117 LEU H H 7.86 0.03 1
934 . 117 LEU HA H 4.07 0.03 1
935 . 117 LEU HB2 H 1.54 0.03 1
936 . 117 LEU HB3 H 1.54 0.03 1
937 . 117 LEU HG H 1.35 0.03 1
938 . 117 LEU HD1 H 0.88 0.03 1
939 . 117 LEU HD2 H 0.88 0.03 1
940 . 117 LEU CA C 55.03 0.03 1
941 . 117 LEU CB C 39.89 0.03 1
942 . 117 LEU N N 128.23 0.03 1
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