data_5212
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
SAP/SH2D1A bound to peptide n-pY
;
_BMRB_accession_number 5212
_BMRB_flat_file_name bmr5212.str
_Entry_type original
_Submission_date 2001-11-15
_Accession_date 2001-11-15
_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 Hwang P. M. .
2 Li C. . .
3 Morra M. . .
4 Lillywhite J. . .
5 Gertler F. . .
6 Terhorst C. . .
7 Kay L. E. .
8 Pawson T. . .
9 Forman-Kay J. . .
10 Li S.-C. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 773
"13C chemical shifts" 557
"15N chemical shifts" 133
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-07-11 update BMRB 'Updating non-standard residue'
2002-07-12 update BMRB 'Modify the saveframe name.'
2002-05-08 original author 'Original release.'
2008-03-24 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
5211 'SAP/SH2D1A bound to peptide n-Y-c.'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
A "three-pronged" Binding Mechanism for the SAP/SH2D1A SH2 Domain: Structural
Basis and Relevance to the XLP Syndrome
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 21681399
_PubMed_ID 11823424
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Hwang P. M. .
2 Li C. . .
3 Morra M. . .
4 Lillywhite J. . .
5 Muhandiram D. R. .
6 Gertler F. . .
7 Terhorst C. . .
8 Kay L. E. .
9 Pawson T. . .
10 Forman-Kay J. . .
11 Li S.-C. . .
stop_
_Journal_abbreviation 'EMBO J.'
_Journal_name_full 'EMBO Journal'
_Journal_volume 21
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 314
_Page_last 323
_Year 2002
_Details .
loop_
_Keyword
'SH2 domain'
'protein-peptide complex'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_SAP_SH2D1A
_Saveframe_category molecular_system
_Mol_system_name 'SAP/SH2D1A bound to peptide n-pY'
_Abbreviation_common SAP/SH2D1A_n-pY
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'SH2 DOMAIN PROTEIN 1A' $SAP_SH2D1A
'peptide n-pY' $peptide_n-pY
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state complex
_System_paramagnetic no
_System_thiol_state 'all free'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_SAP_SH2D1A
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common SAP/SH2D1A
_Abbreviation_common SAP/SH2D1A
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 128
_Mol_residue_sequence
;
MDAVAVYHGKISRETGEKLL
LATGLDGSYLLRDSESVPGV
YCLCVLYHGYIYTYRVSQTE
TGSWSAETAPGVHKRYFRKI
KNLISAFQKPDQGIVIPLQY
PVEKKSSARSTQGTTGIRED
PDVCLKAP
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 ASP 3 ALA 4 VAL 5 ALA
6 VAL 7 TYR 8 HIS 9 GLY 10 LYS
11 ILE 12 SER 13 ARG 14 GLU 15 THR
16 GLY 17 GLU 18 LYS 19 LEU 20 LEU
21 LEU 22 ALA 23 THR 24 GLY 25 LEU
26 ASP 27 GLY 28 SER 29 TYR 30 LEU
31 LEU 32 ARG 33 ASP 34 SER 35 GLU
36 SER 37 VAL 38 PRO 39 GLY 40 VAL
41 TYR 42 CYS 43 LEU 44 CYS 45 VAL
46 LEU 47 TYR 48 HIS 49 GLY 50 TYR
51 ILE 52 TYR 53 THR 54 TYR 55 ARG
56 VAL 57 SER 58 GLN 59 THR 60 GLU
61 THR 62 GLY 63 SER 64 TRP 65 SER
66 ALA 67 GLU 68 THR 69 ALA 70 PRO
71 GLY 72 VAL 73 HIS 74 LYS 75 ARG
76 TYR 77 PHE 78 ARG 79 LYS 80 ILE
81 LYS 82 ASN 83 LEU 84 ILE 85 SER
86 ALA 87 PHE 88 GLN 89 LYS 90 PRO
91 ASP 92 GLN 93 GLY 94 ILE 95 VAL
96 ILE 97 PRO 98 LEU 99 GLN 100 TYR
101 PRO 102 VAL 103 GLU 104 LYS 105 LYS
106 SER 107 SER 108 ALA 109 ARG 110 SER
111 THR 112 GLN 113 GLY 114 THR 115 THR
116 GLY 117 ILE 118 ARG 119 GLU 120 ASP
121 PRO 122 ASP 123 VAL 124 CYS 125 LEU
126 LYS 127 ALA 128 PRO
stop_
_Sequence_homology_query_date 2007-10-08
_Sequence_homology_query_revised_last_date 2007-07-19
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
REF NP_002342.1 'SH2 domain protein 1A [Homo sapiens]' 100.00 128 100 100 2e-69
SWISS-PROT O60880 'SH21A_HUMAN SH2 domain-containing protein 1A(Signaling lymphocyte activation molecule-associatedprotein) (SLAM-associate' 100.00 128 100 100 2e-69
REF XP_865096.1 'PREDICTED: similar to SH2 domainprotein 1A (Signaling lymphocyte activationmolecule-associated protein) (SLAM-associated' 168.42 76 99 99 1e-31
REF NP_001028009.1 'SAP protein [Macaca mulatta]' 100.00 128 100 100 2e-69
GenBank AAK11578.1 'AF322912_1 SAP [Macaca mulatta]' 100.00 128 100 100 2e-69
GenBank AAX37129.1 'SH2-domain protein 1A [syntheticconstruct]' 99.22 129 100 100 2e-69
GenBank AAC62631.1 'T cell signal transduction molecule SAP[Homo sapiens]' 100.00 128 100 100 2e-69
GenBank AAH20732.1 'SH2 domain protein 1A, Duncan's disease(lymphoproliferative syndrome) [Homo sapiens]' 100.00 128 100 100 2e-69
EMBL CAG46840.1 'SH2D1A [Homo sapiens]' 100.00 128 100 100 2e-69
GenBank AAC62630.1 'T cell signal transduction molecule SAP[Homo sapiens]' 100.00 128 100 100 2e-69
EMBL CAA19222.1 'SH2D1A [Homo sapiens]' 100.00 128 100 100 2e-69
EMBL CAG46828.1 'SH2D1A [Homo sapiens]' 100.00 128 100 100 2e-69
PDB 1KA7 'A Chain A, SapSH2D1A BOUND TO PEPTIDE N-Y-C' 100.00 128 100 100 2e-69
EMBL CAA18777.1 'SH2 domain protein 1A, Duncan's disease(lymphoproliferative syndrome) [Homo sapiens]' 100.00 128 100 100 2e-69
PDB 1M27 'A Chain A, Crystal Structure Of SapFYNSH3SLAMTERNARY COMPLEX' 123.08 104 100 100 4e-55
PDB 1KA6 'A Chain A, SapSH2D1A BOUND TO PEPTIDE N-Py' 100.00 128 100 100 2e-69
PDB 1D4T 'A Chain A, Crystal Structure Of The Xlp ProteinSap In Complex With A Slam Peptide' 123.08 104 100 100 4e-55
PDB 1D4W 'A Chain A, Crystal Structure Of The Xlp ProteinSap In Complex With Slam Phosphopeptide' 123.08 104 100 100 4e-55
BMRB 5211 SAP/SH2D1A 100.00 128 100 100 2e-69
PDB 1D1Z 'A Chain A, Crystal Structure Of The Xlp ProteinSap' 123.08 104 100 100 4e-55
stop_
save_
save_peptide_n-pY
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'peptide n-pY'
_Abbreviation_common n-pY
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
_Residue_count 9
_Mol_residue_sequence RKSLTIXAX
loop_
_Residue_seq_code
_Residue_label
1 ARG 2 LYS 3 SER 4 LEU 5 THR
6 ILE 7 PTR 8 ALA 9 NH2
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
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 Thu Jul 21 14:15:02 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_
save_chem_comp_NH2
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common 'AMINO GROUP'
_BMRB_code .
_PDB_code NH2
_Standard_residue_derivative .
_Molecular_mass 16.023
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 21 10:41:13 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
HN1 HN1 H . 0 . ?
HN2 HN2 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 HN1 ? ?
SING N HN2 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$SAP_SH2D1A Human 9606 Eukaryota Metazoa Homo sapiens
$peptide_n-pY 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
$SAP_SH2D1A 'recombinant technology' 'E. coli' . . . .
$peptide_n-pY '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
$SAP_SH2D1A 1 mM '[U-15N; U-13C]'
$peptide_n-pY 1 mM .
'phosphate buffer' 20 mM .
NaCl 100 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Saveframe_category software
_Name ARIA
_Version 1.0
loop_
_Task
'structure solution'
stop_
_Details Nilges
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version 1.8
loop_
_Task
processing
stop_
_Details Delaglio
save_
save_NMRView
_Saveframe_category software
_Name NMRView
_Version 3.0
loop_
_Task
'data analysis'
stop_
_Details Johnson
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_HN(CO)HB_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)HB'
_Sample_label $sample_1
save_
save_3D_HNHB_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHB'
_Sample_label $sample_1
save_
save_3D_15N,13C-separated_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N,13C-separated NOESY'
_Sample_label $sample_1
save_
save_NMR_applied_experiment
_Saveframe_category NMR_applied_experiment
_Experiment_name .
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N,13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHB'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)HB'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.0 . n/a
temperature 303 . K
'ionic strength' 120 . mM
pressure 1 . atm
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_citation_label
_Correction_value_citation_label
. H 1 . ppm . . . . . . $entry_citation $entry_citation
. N 15 . ppm . . . . . . $entry_citation $entry_citation
. C 13 . ppm . . . . . . $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_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'SH2 DOMAIN PROTEIN 1A'
_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 C C 174.606 . .
2 . 2 ASP N N 125.351 . .
3 . 2 ASP CA C 54.205 . .
4 . 2 ASP HA H 4.547 . .
5 . 2 ASP CB C 41.056 . .
6 . 2 ASP HB3 H 2.491 . .
7 . 2 ASP HB2 H 2.662 . .
8 . 2 ASP C C 174.601 . .
9 . 3 ALA N N 123.511 . .
10 . 3 ALA H H 8.322 . .
11 . 3 ALA CA C 52.578 . .
12 . 3 ALA HA H 4.209 . .
13 . 3 ALA CB C 18.050 . .
14 . 3 ALA HB H 1.335 . .
15 . 3 ALA C C 176.782 . .
16 . 4 VAL N N 119.471 . .
17 . 4 VAL H H 7.889 . .
18 . 4 VAL CA C 60.838 . .
19 . 4 VAL HA H 4.240 . .
20 . 4 VAL CB C 33.103 . .
21 . 4 VAL HB H 2.013 . .
22 . 4 VAL CG2 C 20.434 . .
23 . 4 VAL HG2 H 0.668 . .
24 . 4 VAL CG1 C 22.219 . .
25 . 4 VAL HG1 H 0.755 . .
26 . 4 VAL C C 176.622 . .
27 . 5 ALA N N 123.084 . .
28 . 5 ALA H H 7.858 . .
29 . 5 ALA CA C 55.048 . .
30 . 5 ALA HA H 4.199 . .
31 . 5 ALA CB C 18.707 . .
32 . 5 ALA HB H 1.443 . .
33 . 5 ALA C C 177.935 . .
34 . 6 VAL N N 103.608 . .
35 . 6 VAL H H 7.120 . .
36 . 6 VAL CA C 60.567 . .
37 . 6 VAL HA H 4.625 . .
38 . 6 VAL CB C 31.114 . .
39 . 6 VAL HB H 2.736 . .
40 . 6 VAL CG2 C 18.526 . .
41 . 6 VAL HG2 H 0.910 . .
42 . 6 VAL CG1 C 22.258 . .
43 . 6 VAL HG1 H 0.752 . .
44 . 6 VAL C C 174.302 . .
45 . 7 TYR N N 123.524 . .
46 . 7 TYR H H 7.829 . .
47 . 7 TYR CA C 55.978 . .
48 . 7 TYR HA H 5.477 . .
49 . 7 TYR CB C 38.005 . .
50 . 7 TYR HB3 H 3.214 . .
51 . 7 TYR HB2 H 2.725 . .
52 . 7 TYR CD1 C 132.367 . .
53 . 7 TYR HD1 H 7.000 . .
54 . 7 TYR CE1 C 118.827 . .
55 . 7 TYR HE1 H 7.010 . .
56 . 7 TYR CE2 C 118.827 . .
57 . 7 TYR HE2 H 7.010 . .
58 . 7 TYR CD2 C 132.367 . .
59 . 7 TYR HD2 H 7.000 . .
60 . 7 TYR C C 175.117 . .
61 . 8 HIS N N 127.881 . .
62 . 8 HIS H H 9.110 . .
63 . 8 HIS CA C 57.181 . .
64 . 8 HIS HA H 4.029 . .
65 . 8 HIS CB C 33.519 . .
66 . 8 HIS HB3 H 3.240 . .
67 . 8 HIS HB2 H 2.621 . .
68 . 8 HIS CD2 C 94.171 . .
69 . 8 HIS HD2 H 7.673 . .
70 . 8 HIS C C 174.594 . .
71 . 9 GLY N N 105.598 . .
72 . 9 GLY H H 5.555 . .
73 . 9 GLY CA C 46.107 . .
74 . 9 GLY HA3 H 3.368 . .
75 . 9 GLY HA2 H 3.686 . .
76 . 9 GLY C C 174.137 . .
77 . 10 LYS N N 128.623 . .
78 . 10 LYS H H 8.545 . .
79 . 10 LYS CA C 56.021 . .
80 . 10 LYS HA H 4.583 . .
81 . 10 LYS CB C 30.664 . .
82 . 10 LYS HB3 H 1.976 . .
83 . 10 LYS HB2 H 1.699 . .
84 . 10 LYS CG C 25.262 . .
85 . 10 LYS HG3 H 1.401 . .
86 . 10 LYS HG2 H 1.491 . .
87 . 10 LYS CD C 29.465 . .
88 . 10 LYS HD3 H 1.752 . .
89 . 10 LYS HD2 H 1.752 . .
90 . 10 LYS CE C 42.207 . .
91 . 10 LYS HE3 H 3.084 . .
92 . 10 LYS HE2 H 3.084 . .
93 . 10 LYS C C 176.540 . .
94 . 11 ILE N N 116.797 . .
95 . 11 ILE H H 7.457 . .
96 . 11 ILE CA C 59.618 . .
97 . 11 ILE HA H 4.665 . .
98 . 11 ILE CB C 40.760 . .
99 . 11 ILE HB H 1.756 . .
100 . 11 ILE CG1 C 25.718 . .
101 . 11 ILE HG13 H 1.401 . .
102 . 11 ILE HG12 H 0.747 . .
103 . 11 ILE CD1 C 14.287 . .
104 . 11 ILE HD1 H 0.574 . .
105 . 11 ILE CG2 C 18.290 . .
106 . 11 ILE HG2 H 1.068 . .
107 . 11 ILE C C 175.325 . .
108 . 12 SER N N 117.826 . .
109 . 12 SER H H 8.685 . .
110 . 12 SER CA C 57.017 . .
111 . 12 SER HA H 4.478 . .
112 . 12 SER CB C 65.421 . .
113 . 12 SER HB3 H 4.067 . .
114 . 12 SER HB2 H 4.067 . .
115 . 12 SER C C 174.782 . .
116 . 13 ARG N N 121.663 . .
117 . 13 ARG H H 8.879 . .
118 . 13 ARG CA C 59.209 . .
119 . 13 ARG HA H 3.813 . .
120 . 13 ARG CB C 30.316 . .
121 . 13 ARG HB3 H 2.037 . .
122 . 13 ARG HB2 H 1.887 . .
123 . 13 ARG CG C 26.565 . .
124 . 13 ARG HG3 H 1.636 . .
125 . 13 ARG HG2 H 1.549 . .
126 . 13 ARG CD C 43.462 . .
127 . 13 ARG HD3 H 3.318 . .
128 . 13 ARG HD2 H 3.318 . .
129 . 13 ARG NE N 142.665 . .
130 . 13 ARG HE H 7.674 . .
131 . 13 ARG C C 179.820 . .
132 . 14 GLU N N 119.313 . .
133 . 14 GLU H H 9.096 . .
134 . 14 GLU CA C 59.783 . .
135 . 14 GLU HA H 3.881 . .
136 . 14 GLU CB C 29.409 . .
137 . 14 GLU HB3 H 1.948 . .
138 . 14 GLU HB2 H 2.045 . .
139 . 14 GLU CG C 36.949 . .
140 . 14 GLU HG3 H 2.307 . .
141 . 14 GLU HG2 H 2.307 . .
142 . 14 GLU C C 177.988 . .
143 . 15 THR N N 119.600 . .
144 . 15 THR H H 8.152 . .
145 . 15 THR CA C 67.776 . .
146 . 15 THR HA H 4.291 . .
147 . 15 THR CB C 66.915 . .
148 . 15 THR HB H 3.822 . .
149 . 15 THR CG2 C 22.209 . .
150 . 15 THR HG2 H 1.193 . .
151 . 15 THR C C 176.117 . .
152 . 16 GLY N N 107.881 . .
153 . 16 GLY H H 8.179 . .
154 . 16 GLY CA C 47.568 . .
155 . 16 GLY HA3 H 3.408 . .
156 . 16 GLY HA2 H 3.760 . .
157 . 16 GLY C C 174.369 . .
158 . 17 GLU N N 118.169 . .
159 . 17 GLU H H 7.902 . .
160 . 17 GLU CA C 59.355 . .
161 . 17 GLU HA H 3.706 . .
162 . 17 GLU CB C 29.152 . .
163 . 17 GLU HB3 H 2.360 . .
164 . 17 GLU HB2 H 1.761 . .
165 . 17 GLU CG C 35.389 . .
166 . 17 GLU HG3 H 1.883 . .
167 . 17 GLU HG2 H 2.521 . .
168 . 17 GLU C C 177.951 . .
169 . 18 LYS N N 117.563 . .
170 . 18 LYS H H 7.994 . .
171 . 18 LYS CA C 59.902 . .
172 . 18 LYS HA H 3.828 . .
173 . 18 LYS CB C 32.037 . .
174 . 18 LYS HB3 H 1.847 . .
175 . 18 LYS HB2 H 1.920 . .
176 . 18 LYS CG C 25.711 . .
177 . 18 LYS HG3 H 1.665 . .
178 . 18 LYS HG2 H 1.414 . .
179 . 18 LYS CD C 29.250 . .
180 . 18 LYS HD3 H 1.636 . .
181 . 18 LYS HD2 H 1.636 . .
182 . 18 LYS CE C 42.107 . .
183 . 18 LYS HE3 H 2.925 . .
184 . 18 LYS HE2 H 2.925 . .
185 . 18 LYS C C 179.931 . .
186 . 19 LEU N N 119.918 . .
187 . 19 LEU H H 8.191 . .
188 . 19 LEU CA C 57.577 . .
189 . 19 LEU HA H 3.941 . .
190 . 19 LEU CB C 42.732 . .
191 . 19 LEU HB3 H 1.723 . .
192 . 19 LEU HB2 H 0.998 . .
193 . 19 LEU CG C 26.302 . .
194 . 19 LEU HG H 1.742 . .
195 . 19 LEU CD1 C 26.347 . .
196 . 19 LEU HD1 H 0.556 . .
197 . 19 LEU CD2 C 22.563 . .
198 . 19 LEU HD2 H 0.782 . .
199 . 19 LEU C C 179.425 . .
200 . 20 LEU N N 117.114 . .
201 . 20 LEU H H 7.496 . .
202 . 20 LEU CA C 57.411 . .
203 . 20 LEU HA H 4.114 . .
204 . 20 LEU CB C 41.604 . .
205 . 20 LEU HB3 H 1.875 . .
206 . 20 LEU HB2 H 1.257 . .
207 . 20 LEU CG C 26.529 . .
208 . 20 LEU HG H 1.742 . .
209 . 20 LEU CD1 C 27.117 . .
210 . 20 LEU HD1 H 0.715 . .
211 . 20 LEU CD2 C 22.932 . .
212 . 20 LEU HD2 H 0.650 . .
213 . 20 LEU C C 179.402 . .
214 . 21 LEU N N 121.712 . .
215 . 21 LEU H H 8.985 . .
216 . 21 LEU CA C 58.004 . .
217 . 21 LEU HA H 3.830 . .
218 . 21 LEU CB C 41.715 . .
219 . 21 LEU HB3 H 1.728 . .
220 . 21 LEU HB2 H 1.386 . .
221 . 21 LEU CG C 27.409 . .
222 . 21 LEU HG H 1.620 . .
223 . 21 LEU CD1 C 25.514 . .
224 . 21 LEU HD1 H 0.716 . .
225 . 21 LEU CD2 C 23.057 . .
226 . 21 LEU HD2 H 0.729 . .
227 . 21 LEU C C 179.448 . .
228 . 22 ALA N N 119.032 . .
229 . 22 ALA H H 7.686 . .
230 . 22 ALA CA C 54.222 . .
231 . 22 ALA HA H 4.058 . .
232 . 22 ALA CB C 18.381 . .
233 . 22 ALA HB H 1.458 . .
234 . 22 ALA C C 179.212 . .
235 . 23 THR N N 109.333 . .
236 . 23 THR H H 7.419 . .
237 . 23 THR CA C 64.314 . .
238 . 23 THR HA H 4.091 . .
239 . 23 THR CB C 69.415 . .
240 . 23 THR HB H 4.141 . .
241 . 23 THR CG2 C 21.425 . .
242 . 23 THR HG2 H 1.401 . .
243 . 23 THR C C 176.706 . .
244 . 24 GLY N N 106.409 . .
245 . 24 GLY H H 7.356 . .
246 . 24 GLY CA C 46.547 . .
247 . 24 GLY HA3 H 3.700 . .
248 . 24 GLY HA2 H 3.907 . .
249 . 24 GLY C C 173.180 . .
250 . 25 LEU N N 120.797 . .
251 . 25 LEU H H 7.295 . .
252 . 25 LEU CA C 52.934 . .
253 . 25 LEU HA H 4.613 . .
254 . 25 LEU CB C 43.936 . .
255 . 25 LEU HB3 H 1.104 . .
256 . 25 LEU HB2 H 1.104 . .
257 . 25 LEU CG C 25.685 . .
258 . 25 LEU HG H 1.272 . .
259 . 25 LEU CD1 C 24.184 . .
260 . 25 LEU HD1 H 0.194 . .
261 . 25 LEU CD2 C 23.054 . .
262 . 25 LEU HD2 H 0.523 . .
263 . 25 LEU C C 175.759 . .
264 . 26 ASP N N 127.752 . .
265 . 26 ASP H H 8.888 . .
266 . 26 ASP CA C 55.703 . .
267 . 26 ASP HA H 4.763 . .
268 . 26 ASP CB C 40.622 . .
269 . 26 ASP HB3 H 2.778 . .
270 . 26 ASP HB2 H 2.778 . .
271 . 26 ASP C C 177.601 . .
272 . 27 GLY N N 108.486 . .
273 . 27 GLY H H 9.979 . .
274 . 27 GLY CA C 45.187 . .
275 . 27 GLY HA3 H 4.621 . .
276 . 27 GLY HA2 H 3.632 . .
277 . 27 GLY C C 176.386 . .
278 . 28 SER N N 121.801 . .
279 . 28 SER H H 8.330 . .
280 . 28 SER CA C 59.165 . .
281 . 28 SER HA H 6.323 . .
282 . 28 SER CB C 63.704 . .
283 . 28 SER HB3 H 3.983 . .
284 . 28 SER HB2 H 3.983 . .
285 . 28 SER C C 173.456 . .
286 . 29 TYR N N 118.412 . .
287 . 29 TYR H H 8.279 . .
288 . 29 TYR CA C 56.009 . .
289 . 29 TYR HA H 6.271 . .
290 . 29 TYR CB C 43.658 . .
291 . 29 TYR HB3 H 2.887 . .
292 . 29 TYR HB2 H 2.887 . .
293 . 29 TYR CD1 C 134.029 . .
294 . 29 TYR HD1 H 7.438 . .
295 . 29 TYR CE1 C 117.400 . .
296 . 29 TYR HE1 H 6.502 . .
297 . 29 TYR CE2 C 117.440 . .
298 . 29 TYR HE2 H 6.307 . .
299 . 29 TYR CD2 C 132.458 . .
300 . 29 TYR HD2 H 6.508 . .
301 . 29 TYR C C 171.617 . .
302 . 30 LEU N N 112.084 . .
303 . 30 LEU H H 8.751 . .
304 . 30 LEU CA C 54.280 . .
305 . 30 LEU HA H 4.722 . .
306 . 30 LEU CB C 44.088 . .
307 . 30 LEU HB3 H 1.891 . .
308 . 30 LEU HB2 H 2.263 . .
309 . 30 LEU CG C 26.090 . .
310 . 30 LEU HG H 1.578 . .
311 . 30 LEU CD1 C 24.148 . .
312 . 30 LEU HD1 H 0.618 . .
313 . 30 LEU CD2 C 27.765 . .
314 . 30 LEU HD2 H 0.302 . .
315 . 30 LEU C C 173.917 . .
316 . 31 LEU N N 121.318 . .
317 . 31 LEU H H 8.972 . .
318 . 31 LEU CA C 53.367 . .
319 . 31 LEU HA H 5.932 . .
320 . 31 LEU CB C 48.000 . .
321 . 31 LEU HB3 H 1.437 . .
322 . 31 LEU HB2 H 1.762 . .
323 . 31 LEU CG C 27.548 . .
324 . 31 LEU HG H 1.656 . .
325 . 31 LEU CD1 C 25.461 . .
326 . 31 LEU HD1 H 0.783 . .
327 . 31 LEU CD2 C 25.754 . .
328 . 31 LEU HD2 H 0.640 . .
329 . 31 LEU C C 174.540 . .
330 . 32 ARG N N 119.531 . .
331 . 32 ARG H H 8.989 . .
332 . 32 ARG CA C 53.601 . .
333 . 32 ARG HA H 5.406 . .
334 . 32 ARG CB C 33.833 . .
335 . 32 ARG HB3 H 2.135 . .
336 . 32 ARG HB2 H 1.677 . .
337 . 32 ARG CG C 26.678 . .
338 . 32 ARG HG3 H 1.583 . .
339 . 32 ARG HG2 H 1.436 . .
340 . 32 ARG CD C 42.729 . .
341 . 32 ARG HD3 H 3.205 . .
342 . 32 ARG HD2 H 2.597 . .
343 . 32 ARG NE N 145.595 . .
344 . 32 ARG HE H 8.258 . .
345 . 32 ARG C C 174.054 . .
346 . 33 ASP N N 124.715 . .
347 . 33 ASP H H 8.607 . .
348 . 33 ASP CA C 56.092 . .
349 . 33 ASP HA H 4.916 . .
350 . 33 ASP CB C 39.825 . .
351 . 33 ASP HB3 H 2.818 . .
352 . 33 ASP HB2 H 2.694 . .
353 . 33 ASP C C 177.540 . .
354 . 34 SER N N 117.670 . .
355 . 34 SER H H 8.501 . .
356 . 34 SER CA C 58.561 . .
357 . 34 SER HA H 4.788 . .
358 . 34 SER CB C 63.804 . .
359 . 34 SER HB3 H 3.843 . .
360 . 34 SER HB2 H 4.037 . .
361 . 34 SER C C 176.983 . .
362 . 35 GLU N N 130.648 . .
363 . 35 GLU H H 11.130 . .
364 . 35 GLU CA C 57.607 . .
365 . 35 GLU HA H 4.399 . .
366 . 35 GLU CB C 30.912 . .
367 . 35 GLU HB3 H 2.195 . .
368 . 35 GLU HB2 H 2.195 . .
369 . 35 GLU CG C 37.898 . .
370 . 35 GLU HG3 H 2.404 . .
371 . 35 GLU HG2 H 2.404 . .
372 . 35 GLU C C 177.008 . .
373 . 36 SER N N 113.938 . .
374 . 36 SER H H 8.204 . .
375 . 36 SER CA C 59.765 . .
376 . 36 SER HA H 4.518 . .
377 . 36 SER CB C 64.634 . .
378 . 36 SER HB3 H 3.628 . .
379 . 36 SER HB2 H 3.628 . .
380 . 36 SER C C 173.756 . .
381 . 37 VAL N N 124.476 . .
382 . 37 VAL H H 7.968 . .
383 . 37 VAL CA C 59.114 . .
384 . 37 VAL HA H 4.488 . .
385 . 37 VAL CB C 33.171 . .
386 . 37 VAL HB H 1.865 . .
387 . 37 VAL CG2 C 19.757 . .
388 . 37 VAL HG2 H 0.720 . .
389 . 37 VAL CG1 C 22.144 . .
390 . 37 VAL HG1 H 0.894 . .
391 . 37 VAL C C 172.978 . .
392 . 38 PRO N N 113.434 . .
393 . 38 PRO CA C 63.344 . .
394 . 38 PRO HA H 4.356 . .
395 . 38 PRO CB C 31.919 . .
396 . 38 PRO HB3 H 1.870 . .
397 . 38 PRO HB2 H 2.267 . .
398 . 38 PRO CG C 27.485 . .
399 . 38 PRO HG3 H 2.074 . .
400 . 38 PRO HG2 H 2.074 . .
401 . 38 PRO CD C 50.908 . .
402 . 38 PRO HD3 H 3.747 . .
403 . 38 PRO HD2 H 3.679 . .
404 . 38 PRO C C 177.648 . .
405 . 39 GLY N N 111.055 . .
406 . 39 GLY H H 8.469 . .
407 . 39 GLY CA C 45.708 . .
408 . 39 GLY HA3 H 3.687 . .
409 . 39 GLY HA2 H 4.106 . .
410 . 39 GLY C C 172.764 . .
411 . 40 VAL N N 118.990 . .
412 . 40 VAL H H 7.264 . .
413 . 40 VAL CA C 60.777 . .
414 . 40 VAL HA H 4.493 . .
415 . 40 VAL CB C 34.069 . .
416 . 40 VAL HB H 2.202 . .
417 . 40 VAL CG2 C 23.384 . .
418 . 40 VAL HG2 H 0.980 . .
419 . 40 VAL CG1 C 22.036 . .
420 . 40 VAL HG1 H 1.171 . .
421 . 40 VAL C C 174.332 . .
422 . 41 TYR N N 123.980 . .
423 . 41 TYR H H 8.893 . .
424 . 41 TYR CA C 56.597 . .
425 . 41 TYR HA H 5.335 . .
426 . 41 TYR CB C 41.630 . .
427 . 41 TYR HB3 H 2.715 . .
428 . 41 TYR HB2 H 3.079 . .
429 . 41 TYR CD1 C 132.321 . .
430 . 41 TYR HD1 H 7.101 . .
431 . 41 TYR CE1 C 118.506 . .
432 . 41 TYR HE1 H 6.859 . .
433 . 41 TYR CE2 C 118.506 . .
434 . 41 TYR HE2 H 6.859 . .
435 . 41 TYR CD2 C 132.321 . .
436 . 41 TYR HD2 H 7.101 . .
437 . 41 TYR C C 174.399 . .
438 . 42 CYS N N 118.062 . .
439 . 42 CYS H H 10.077 . .
440 . 42 CYS CA C 56.889 . .
441 . 42 CYS HA H 5.235 . .
442 . 42 CYS CB C 30.181 . .
443 . 42 CYS HB3 H 2.555 . .
444 . 42 CYS HB2 H 2.691 . .
445 . 42 CYS C C 173.017 . .
446 . 43 LEU N N 129.375 . .
447 . 43 LEU H H 9.619 . .
448 . 43 LEU CA C 54.389 . .
449 . 43 LEU HA H 4.933 . .
450 . 43 LEU CB C 43.491 . .
451 . 43 LEU HB3 H 2.261 . .
452 . 43 LEU HB2 H 1.186 . .
453 . 43 LEU CG C 27.405 . .
454 . 43 LEU HG H 1.542 . .
455 . 43 LEU CD1 C 22.553 . .
456 . 43 LEU HD1 H 0.805 . .
457 . 43 LEU CD2 C 25.439 . .
458 . 43 LEU HD2 H 0.601 . .
459 . 43 LEU C C 173.967 . .
460 . 44 CYS N N 127.021 . .
461 . 44 CYS H H 9.114 . .
462 . 44 CYS CA C 57.578 . .
463 . 44 CYS HA H 5.026 . .
464 . 44 CYS CB C 30.016 . .
465 . 44 CYS HB3 H 2.297 . .
466 . 44 CYS HB2 H 2.809 . .
467 . 44 CYS C C 172.890 . .
468 . 45 VAL N N 123.988 . .
469 . 45 VAL H H 9.509 . .
470 . 45 VAL CA C 59.754 . .
471 . 45 VAL HA H 5.340 . .
472 . 45 VAL CB C 35.919 . .
473 . 45 VAL HB H 2.129 . .
474 . 45 VAL CG2 C 21.621 . .
475 . 45 VAL HG2 H 0.978 . .
476 . 45 VAL CG1 C 20.588 . .
477 . 45 VAL HG1 H 1.035 . .
478 . 45 VAL C C 173.927 . .
479 . 46 LEU N N 129.672 . .
480 . 46 LEU H H 8.714 . .
481 . 46 LEU CA C 54.999 . .
482 . 46 LEU HA H 5.024 . .
483 . 46 LEU CB C 43.954 . .
484 . 46 LEU HB3 H 1.208 . .
485 . 46 LEU HB2 H 2.227 . .
486 . 46 LEU CG C 27.126 . .
487 . 46 LEU HG H 1.728 . .
488 . 46 LEU CD1 C 23.680 . .
489 . 46 LEU HD1 H 0.748 . .
490 . 46 LEU CD2 C 25.480 . .
491 . 46 LEU HD2 H 0.721 . .
492 . 46 LEU C C 175.681 . .
493 . 47 TYR N N 126.680 . .
494 . 47 TYR H H 9.735 . .
495 . 47 TYR CA C 58.412 . .
496 . 47 TYR HA H 4.848 . .
497 . 47 TYR CB C 40.300 . .
498 . 47 TYR HB3 H 2.829 . .
499 . 47 TYR HB2 H 2.971 . .
500 . 47 TYR CD1 C 132.352 . .
501 . 47 TYR HD1 H 6.813 . .
502 . 47 TYR CE1 C 117.397 . .
503 . 47 TYR HE1 H 6.514 . .
504 . 47 TYR CE2 C 117.397 . .
505 . 47 TYR HE2 H 6.514 . .
506 . 47 TYR CD2 C 132.352 . .
507 . 47 TYR HD2 H 6.813 . .
508 . 47 TYR C C 174.425 . .
509 . 48 HIS N N 126.916 . .
510 . 48 HIS H H 9.841 . .
511 . 48 HIS CA C 54.656 . .
512 . 48 HIS HA H 4.192 . .
513 . 48 HIS CB C 26.861 . .
514 . 48 HIS HB3 H 2.828 . .
515 . 48 HIS HB2 H 3.351 . .
516 . 48 HIS CD2 C 117.566 . .
517 . 48 HIS HD2 H 6.879 . .
518 . 48 HIS C C 175.003 . .
519 . 49 GLY N N 103.141 . .
520 . 49 GLY H H 8.552 . .
521 . 49 GLY CA C 45.466 . .
522 . 49 GLY HA3 H 3.313 . .
523 . 49 GLY HA2 H 3.991 . .
524 . 49 GLY C C 171.407 . .
525 . 50 TYR N N 116.181 . .
526 . 50 TYR H H 7.798 . .
527 . 50 TYR CA C 56.850 . .
528 . 50 TYR HA H 4.859 . .
529 . 50 TYR CB C 42.289 . .
530 . 50 TYR HB3 H 2.948 . .
531 . 50 TYR HB2 H 2.635 . .
532 . 50 TYR CD1 C 132.993 . .
533 . 50 TYR HD1 H 7.281 . .
534 . 50 TYR CE1 C 117.523 . .
535 . 50 TYR HE1 H 6.856 . .
536 . 50 TYR CE2 C 117.523 . .
537 . 50 TYR HE2 H 6.856 . .
538 . 50 TYR CD2 C 132.993 . .
539 . 50 TYR HD2 H 7.281 . .
540 . 50 TYR C C 173.488 . .
541 . 51 ILE N N 121.303 . .
542 . 51 ILE H H 8.917 . .
543 . 51 ILE CA C 59.928 . .
544 . 51 ILE HA H 4.671 . .
545 . 51 ILE CB C 36.527 . .
546 . 51 ILE HB H 1.914 . .
547 . 51 ILE CG1 C 31.641 . .
548 . 51 ILE HG13 H 1.163 . .
549 . 51 ILE HG12 H 1.421 . .
550 . 51 ILE CD1 C 14.320 . .
551 . 51 ILE HD1 H 0.746 . .
552 . 51 ILE CG2 C 21.654 . .
553 . 51 ILE HG2 H 0.596 . .
554 . 51 ILE C C 176.888 . .
555 . 52 TYR N N 134.390 . .
556 . 52 TYR H H 9.568 . .
557 . 52 TYR CA C 59.819 . .
558 . 52 TYR HA H 4.393 . .
559 . 52 TYR CB C 38.584 . .
560 . 52 TYR HB3 H 3.131 . .
561 . 52 TYR HB2 H 2.756 . .
562 . 52 TYR CD1 C 132.560 . .
563 . 52 TYR HD1 H 7.178 . .
564 . 52 TYR CE1 C 118.337 . .
565 . 52 TYR HE1 H 7.147 . .
566 . 52 TYR CE2 C 118.337 . .
567 . 52 TYR HE2 H 7.147 . .
568 . 52 TYR CD2 C 132.560 . .
569 . 52 TYR HD2 H 7.178 . .
570 . 52 TYR C C 175.008 . .
571 . 53 THR N N 120.789 . .
572 . 53 THR H H 8.773 . .
573 . 53 THR CA C 61.518 . .
574 . 53 THR HA H 5.195 . .
575 . 53 THR CB C 69.803 . .
576 . 53 THR HB H 2.715 . .
577 . 53 THR CG2 C 22.551 . .
578 . 53 THR HG2 H 0.927 . .
579 . 53 THR C C 171.749 . .
580 . 54 TYR N N 126.801 . .
581 . 54 TYR H H 9.405 . .
582 . 54 TYR CA C 55.812 . .
583 . 54 TYR HA H 4.980 . .
584 . 54 TYR CB C 40.038 . .
585 . 54 TYR HB3 H 2.768 . .
586 . 54 TYR HB2 H 2.863 . .
587 . 54 TYR CD1 C 133.518 . .
588 . 54 TYR HD1 H 7.137 . .
589 . 54 TYR CE1 C 117.694 . .
590 . 54 TYR HE1 H 6.725 . .
591 . 54 TYR CE2 C 117.694 . .
592 . 54 TYR HE2 H 6.725 . .
593 . 54 TYR CD2 C 133.518 . .
594 . 54 TYR HD2 H 7.216 . .
595 . 54 TYR C C 175.824 . .
596 . 55 ARG N N 126.007 . .
597 . 55 ARG H H 9.729 . .
598 . 55 ARG CA C 58.087 . .
599 . 55 ARG HA H 5.165 . .
600 . 55 ARG CB C 29.954 . .
601 . 55 ARG HB3 H 2.045 . .
602 . 55 ARG HB2 H 1.725 . .
603 . 55 ARG CG C 30.156 . .
604 . 55 ARG HG3 H 2.127 . .
605 . 55 ARG HG2 H 1.920 . .
606 . 55 ARG CD C 43.505 . .
607 . 55 ARG HD3 H 3.304 . .
608 . 55 ARG HD2 H 3.035 . .
609 . 55 ARG NE N 145.528 . .
610 . 55 ARG HE H 8.083 . .
611 . 55 ARG C C 176.142 . .
612 . 56 VAL N N 126.814 . .
613 . 56 VAL H H 9.678 . .
614 . 56 VAL CA C 61.483 . .
615 . 56 VAL HA H 5.173 . .
616 . 56 VAL CB C 34.895 . .
617 . 56 VAL HB H 2.047 . .
618 . 56 VAL CG2 C 21.533 . .
619 . 56 VAL HG2 H 0.989 . .
620 . 56 VAL CG1 C 22.321 . .
621 . 56 VAL HG1 H 1.118 . .
622 . 56 VAL C C 173.916 . .
623 . 57 SER N N 119.797 . .
624 . 57 SER H H 8.929 . .
625 . 57 SER CA C 56.483 . .
626 . 57 SER HA H 5.395 . .
627 . 57 SER CB C 67.031 . .
628 . 57 SER HB3 H 3.922 . .
629 . 57 SER HB2 H 3.987 . .
630 . 57 SER C C 172.328 . .
631 . 58 GLN N N 122.774 . .
632 . 58 GLN H H 8.686 . .
633 . 58 GLN CA C 53.622 . .
634 . 58 GLN HA H 4.786 . .
635 . 58 GLN CB C 30.239 . .
636 . 58 GLN HB3 H 0.527 . .
637 . 58 GLN HB2 H 1.324 . .
638 . 58 GLN CG C 33.460 . .
639 . 58 GLN HG3 H 1.504 . .
640 . 58 GLN HG2 H 0.709 . .
641 . 58 GLN NE2 N 111.385 . .
642 . 58 GLN HE21 H 6.772 . .
643 . 58 GLN HE22 H 6.772 . .
644 . 58 GLN C C 177.091 . .
645 . 59 THR N N 116.362 . .
646 . 59 THR H H 8.857 . .
647 . 59 THR CA C 60.599 . .
648 . 59 THR HA H 4.488 . .
649 . 59 THR CB C 71.171 . .
650 . 59 THR HB H 4.572 . .
651 . 59 THR CG2 C 22.050 . .
652 . 59 THR HG2 H 1.205 . .
653 . 59 THR C C 176.647 . .
654 . 60 GLU N N 120.568 . .
655 . 60 GLU H H 9.277 . .
656 . 60 GLU CA C 58.770 . .
657 . 60 GLU HA H 4.136 . .
658 . 60 GLU CB C 29.125 . .
659 . 60 GLU HB3 H 2.087 . .
660 . 60 GLU HB2 H 2.087 . .
661 . 60 GLU CG C 36.159 . .
662 . 60 GLU HG3 H 2.316 . .
663 . 60 GLU HG2 H 2.316 . .
664 . 60 GLU C C 177.112 . .
665 . 61 THR N N 106.864 . .
666 . 61 THR H H 7.532 . .
667 . 61 THR CA C 61.337 . .
668 . 61 THR HA H 4.360 . .
669 . 61 THR CB C 68.877 . .
670 . 61 THR HB H 4.454 . .
671 . 61 THR CG2 C 21.789 . .
672 . 61 THR HG2 H 1.137 . .
673 . 61 THR C C 175.485 . .
674 . 62 GLY N N 110.534 . .
675 . 62 GLY H H 7.840 . .
676 . 62 GLY CA C 45.226 . .
677 . 62 GLY HA3 H 3.534 . .
678 . 62 GLY HA2 H 4.291 . .
679 . 62 GLY C C 173.978 . .
680 . 63 SER N N 115.524 . .
681 . 63 SER H H 7.195 . .
682 . 63 SER CA C 57.937 . .
683 . 63 SER HA H 4.795 . .
684 . 63 SER CB C 64.422 . .
685 . 63 SER HB3 H 3.842 . .
686 . 63 SER HB2 H 3.718 . .
687 . 63 SER C C 171.985 . .
688 . 64 TRP N N 122.067 . .
689 . 64 TRP H H 9.690 . .
690 . 64 TRP CA C 56.540 . .
691 . 64 TRP HA H 5.421 . .
692 . 64 TRP CB C 32.466 . .
693 . 64 TRP HB3 H 2.905 . .
694 . 64 TRP HB2 H 3.028 . .
695 . 64 TRP CD1 C 126.487 . .
696 . 64 TRP HD1 H 7.027 . .
697 . 64 TRP NE1 N 129.233 . .
698 . 64 TRP HE1 H 10.097 . .
699 . 64 TRP CZ2 C 114.471 . .
700 . 64 TRP HZ2 H 7.407 . .
701 . 64 TRP CH2 C 124.396 . .
702 . 64 TRP HH2 H 7.125 . .
703 . 64 TRP CZ3 C 121.335 . .
704 . 64 TRP HZ3 H 7.077 . .
705 . 64 TRP CE3 C 119.553 . .
706 . 64 TRP HE3 H 7.308 . .
707 . 64 TRP C C 176.339 . .
708 . 65 SER N N 113.608 . .
709 . 65 SER H H 9.069 . .
710 . 65 SER CA C 57.516 . .
711 . 65 SER HA H 4.971 . .
712 . 65 SER CB C 66.440 . .
713 . 65 SER HB3 H 3.580 . .
714 . 65 SER HB2 H 3.625 . .
715 . 65 SER C C 172.358 . .
716 . 66 ALA N N 125.772 . .
717 . 66 ALA H H 9.629 . .
718 . 66 ALA CA C 49.781 . .
719 . 66 ALA HA H 5.479 . .
720 . 66 ALA CB C 21.111 . .
721 . 66 ALA HB H 1.277 . .
722 . 66 ALA C C 176.396 . .
723 . 67 GLU N N 123.772 . .
724 . 67 GLU H H 8.737 . .
725 . 67 GLU CA C 55.664 . .
726 . 67 GLU HA H 4.618 . .
727 . 67 GLU CB C 29.362 . .
728 . 67 GLU HB3 H 2.083 . .
729 . 67 GLU HB2 H 2.421 . .
730 . 67 GLU CG C 36.437 . .
731 . 67 GLU HG3 H 2.334 . .
732 . 67 GLU HG2 H 2.334 . .
733 . 67 GLU C C 175.698 . .
734 . 68 THR N N 115.154 . .
735 . 68 THR H H 7.990 . .
736 . 68 THR CA C 61.197 . .
737 . 68 THR HA H 4.508 . .
738 . 68 THR CB C 69.807 . .
739 . 68 THR HB H 4.447 . .
740 . 68 THR CG2 C 22.143 . .
741 . 68 THR HG2 H 1.037 . .
742 . 68 THR C C 173.742 . .
743 . 69 ALA N N 123.643 . .
744 . 69 ALA H H 8.466 . .
745 . 69 ALA CA C 50.999 . .
746 . 69 ALA HA H 4.658 . .
747 . 69 ALA CB C 18.259 . .
748 . 69 ALA HB H 1.451 . .
749 . 69 ALA C C 175.170 . .
750 . 70 PRO N N 109.356 . .
751 . 70 PRO CA C 63.985 . .
752 . 70 PRO HA H 4.426 . .
753 . 70 PRO CB C 31.688 . .
754 . 70 PRO HB3 H 1.925 . .
755 . 70 PRO HB2 H 2.347 . .
756 . 70 PRO CG C 27.783 . .
757 . 70 PRO HG3 H 2.138 . .
758 . 70 PRO HG2 H 2.064 . .
759 . 70 PRO CD C 50.357 . .
760 . 70 PRO HD3 H 3.676 . .
761 . 70 PRO HD2 H 3.902 . .
762 . 70 PRO C C 177.540 . .
763 . 71 GLY N N 110.988 . .
764 . 71 GLY H H 8.816 . .
765 . 71 GLY CA C 45.384 . .
766 . 71 GLY HA3 H 4.139 . .
767 . 71 GLY HA2 H 3.744 . .
768 . 71 GLY C C 173.978 . .
769 . 72 VAL N N 120.213 . .
770 . 72 VAL H H 7.554 . .
771 . 72 VAL CA C 61.597 . .
772 . 72 VAL HA H 4.098 . .
773 . 72 VAL CB C 32.792 . .
774 . 72 VAL HB H 2.053 . .
775 . 72 VAL CG2 C 21.211 . .
776 . 72 VAL HG2 H 0.837 . .
777 . 72 VAL CG1 C 21.066 . .
778 . 72 VAL HG1 H 0.871 . .
779 . 72 VAL C C 175.632 . .
780 . 73 HIS N N 126.238 . .
781 . 73 HIS H H 8.629 . .
782 . 73 HIS CA C 55.900 . .
783 . 73 HIS HA H 4.534 . .
784 . 73 HIS CB C 29.496 . .
785 . 73 HIS HB3 H 3.074 . .
786 . 73 HIS HB2 H 3.074 . .
787 . 73 HIS CD2 C 119.369 . .
788 . 73 HIS HD2 H 7.055 . .
789 . 73 HIS C C 174.290 . .
790 . 74 LYS N N 126.340 . .
791 . 74 LYS H H 8.487 . .
792 . 74 LYS CA C 56.936 . .
793 . 74 LYS HA H 4.231 . .
794 . 74 LYS CB C 33.251 . .
795 . 74 LYS HB3 H 1.592 . .
796 . 74 LYS HB2 H 1.675 . .
797 . 74 LYS CG C 24.790 . .
798 . 74 LYS HG3 H 1.221 . .
799 . 74 LYS HG2 H 1.408 . .
800 . 74 LYS CD C 29.034 . .
801 . 74 LYS HD3 H 1.679 . .
802 . 74 LYS HD2 H 1.679 . .
803 . 74 LYS CE C 41.913 . .
804 . 74 LYS HE3 H 2.955 . .
805 . 74 LYS HE2 H 3.002 . .
806 . 74 LYS C C 175.427 . .
807 . 75 ARG N N 122.201 . .
808 . 75 ARG H H 7.925 . .
809 . 75 ARG CA C 54.571 . .
810 . 75 ARG HA H 4.378 . .
811 . 75 ARG CB C 33.451 . .
812 . 75 ARG HB3 H 1.576 . .
813 . 75 ARG HB2 H 1.509 . .
814 . 75 ARG CG C 26.976 . .
815 . 75 ARG HG3 H 1.670 . .
816 . 75 ARG HG2 H 1.416 . .
817 . 75 ARG CD C 43.618 . .
818 . 75 ARG HD3 H 3.248 . .
819 . 75 ARG HD2 H 3.142 . .
820 . 75 ARG C C 173.841 . .
821 . 76 TYR N N 120.124 . .
822 . 76 TYR H H 8.158 . .
823 . 76 TYR CA C 56.534 . .
824 . 76 TYR HA H 5.138 . .
825 . 76 TYR CB C 40.986 . .
826 . 76 TYR HB3 H 2.614 . .
827 . 76 TYR HB2 H 2.746 . .
828 . 76 TYR CD1 C 132.641 . .
829 . 76 TYR HD1 H 6.886 . .
830 . 76 TYR CE1 C 117.577 . .
831 . 76 TYR HE1 H 6.679 . .
832 . 76 TYR CE2 C 117.577 . .
833 . 76 TYR HE2 H 6.679 . .
834 . 76 TYR CD2 C 132.641 . .
835 . 76 TYR HD2 H 6.886 . .
836 . 76 TYR C C 175.373 . .
837 . 77 PHE N N 119.094 . .
838 . 77 PHE H H 9.463 . .
839 . 77 PHE CA C 56.777 . .
840 . 77 PHE HA H 5.014 . .
841 . 77 PHE CB C 43.643 . .
842 . 77 PHE HB3 H 2.583 . .
843 . 77 PHE HB2 H 3.259 . .
844 . 77 PHE CD1 C 131.371 . .
845 . 77 PHE HD1 H 7.214 . .
846 . 77 PHE CE1 C 129.059 . .
847 . 77 PHE HE1 H 6.842 . .
848 . 77 PHE CE2 C 129.059 . .
849 . 77 PHE HE2 H 6.842 . .
850 . 77 PHE CD2 C 131.371 . .
851 . 77 PHE HD2 H 7.214 . .
852 . 77 PHE C C 175.911 . .
853 . 78 ARG N N 123.466 . .
854 . 78 ARG H H 9.582 . .
855 . 78 ARG CA C 58.412 . .
856 . 78 ARG HA H 4.424 . .
857 . 78 ARG CB C 30.549 . .
858 . 78 ARG HB3 H 2.050 . .
859 . 78 ARG HB2 H 2.050 . .
860 . 78 ARG CG C 27.567 . .
861 . 78 ARG HG3 H 1.794 . .
862 . 78 ARG HG2 H 1.897 . .
863 . 78 ARG CD C 42.708 . .
864 . 78 ARG HD3 H 3.286 . .
865 . 78 ARG HD2 H 3.286 . .
866 . 78 ARG C C 176.124 . .
867 . 79 LYS N N 112.774 . .
868 . 79 LYS H H 7.497 . .
869 . 79 LYS CA C 53.532 . .
870 . 79 LYS HA H 4.940 . .
871 . 79 LYS CB C 36.010 . .
872 . 79 LYS HB3 H 1.640 . .
873 . 79 LYS HB2 H 2.163 . .
874 . 79 LYS CG C 25.133 . .
875 . 79 LYS HG3 H 1.483 . .
876 . 79 LYS HG2 H 1.483 . .
877 . 79 LYS CD C 29.226 . .
878 . 79 LYS HD3 H 1.814 . .
879 . 79 LYS HD2 H 1.717 . .
880 . 79 LYS CE C 42.132 . .
881 . 79 LYS HE3 H 3.037 . .
882 . 79 LYS HE2 H 3.037 . .
883 . 79 LYS C C 177.058 . .
884 . 80 ILE N N 127.082 . .
885 . 80 ILE H H 8.993 . .
886 . 80 ILE CA C 63.137 . .
887 . 80 ILE HA H 3.211 . .
888 . 80 ILE CB C 35.697 . .
889 . 80 ILE HB H 0.859 . .
890 . 80 ILE CG1 C 28.514 . .
891 . 80 ILE HG13 H 0.179 . .
892 . 80 ILE HG12 H 0.425 . .
893 . 80 ILE CD1 C 11.660 . .
894 . 80 ILE HD1 H -0.297 . .
895 . 80 ILE CG2 C 17.663 . .
896 . 80 ILE HG2 H 0.413 . .
897 . 80 ILE C C 177.580 . .
898 . 81 LYS N N 119.638 . .
899 . 81 LYS H H 8.748 . .
900 . 81 LYS CA C 59.546 . .
901 . 81 LYS HA H 3.763 . .
902 . 81 LYS CB C 31.737 . .
903 . 81 LYS HB3 H 1.780 . .
904 . 81 LYS HB2 H 1.583 . .
905 . 81 LYS CG C 24.733 . .
906 . 81 LYS HG3 H 1.319 . .
907 . 81 LYS HG2 H 1.319 . .
908 . 81 LYS CD C 29.334 . .
909 . 81 LYS HD3 H 1.638 . .
910 . 81 LYS HD2 H 1.638 . .
911 . 81 LYS CE C 41.985 . .
912 . 81 LYS HE3 H 2.936 . .
913 . 81 LYS HE2 H 2.936 . .
914 . 81 LYS C C 177.658 . .
915 . 82 ASN N N 116.280 . .
916 . 82 ASN H H 6.902 . .
917 . 82 ASN CA C 55.235 . .
918 . 82 ASN HA H 4.461 . .
919 . 82 ASN CB C 38.926 . .
920 . 82 ASN HB3 H 3.046 . .
921 . 82 ASN HB2 H 3.194 . .
922 . 82 ASN ND2 N 111.588 . .
923 . 82 ASN HD21 H 7.231 . .
924 . 82 ASN HD22 H 8.023 . .
925 . 82 ASN C C 175.829 . .
926 . 83 LEU N N 125.417 . .
927 . 83 LEU H H 6.780 . .
928 . 83 LEU CA C 58.103 . .
929 . 83 LEU HA H 1.877 . .
930 . 83 LEU CB C 41.658 . .
931 . 83 LEU HB3 H 0.893 . .
932 . 83 LEU HB2 H 1.615 . .
933 . 83 LEU CG C 26.703 . .
934 . 83 LEU HG H 1.042 . .
935 . 83 LEU CD1 C 28.142 . .
936 . 83 LEU HD1 H 0.805 . .
937 . 83 LEU CD2 C 24.469 . .
938 . 83 LEU HD2 H 0.347 . .
939 . 83 LEU C C 176.369 . .
940 . 84 ILE N N 117.739 . .
941 . 84 ILE H H 7.627 . .
942 . 84 ILE CA C 64.169 . .
943 . 84 ILE HA H 3.079 . .
944 . 84 ILE CB C 36.761 . .
945 . 84 ILE HB H 1.723 . .
946 . 84 ILE CG1 C 28.539 . .
947 . 84 ILE HG13 H 1.396 . .
948 . 84 ILE HG12 H 0.881 . .
949 . 84 ILE CD1 C 12.379 . .
950 . 84 ILE HD1 H 0.610 . .
951 . 84 ILE CG2 C 17.255 . .
952 . 84 ILE HG2 H 0.754 . .
953 . 84 ILE C C 177.043 . .
954 . 85 SER N N 111.494 . .
955 . 85 SER H H 7.506 . .
956 . 85 SER CA C 61.514 . .
957 . 85 SER HA H 4.014 . .
958 . 85 SER CB C 62.710 . .
959 . 85 SER HB3 H 3.807 . .
960 . 85 SER HB2 H 3.807 . .
961 . 85 SER C C 177.646 . .
962 . 86 ALA N N 124.228 . .
963 . 86 ALA H H 7.602 . .
964 . 86 ALA CA C 54.932 . .
965 . 86 ALA HA H 3.985 . .
966 . 86 ALA CB C 19.197 . .
967 . 86 ALA HB H 1.310 . .
968 . 86 ALA C C 179.605 . .
969 . 87 PHE N N 113.762 . .
970 . 87 PHE H H 7.490 . .
971 . 87 PHE CA C 57.750 . .
972 . 87 PHE HA H 4.530 . .
973 . 87 PHE CB C 36.496 . .
974 . 87 PHE HB3 H 2.704 . .
975 . 87 PHE HB2 H 3.206 . .
976 . 87 PHE CD1 C 129.735 . .
977 . 87 PHE HD1 H 6.895 . .
978 . 87 PHE CE1 C 129.862 . .
979 . 87 PHE HE1 H 7.028 . .
980 . 87 PHE CE2 C 129.862 . .
981 . 87 PHE HE2 H 7.028 . .
982 . 87 PHE CD2 C 129.735 . .
983 . 87 PHE HD2 H 6.895 . .
984 . 87 PHE C C 176.314 . .
985 . 88 GLN N N 119.499 . .
986 . 88 GLN H H 7.465 . .
987 . 88 GLN CA C 57.022 . .
988 . 88 GLN HA H 4.479 . .
989 . 88 GLN CB C 28.894 . .
990 . 88 GLN HB3 H 2.229 . .
991 . 88 GLN HB2 H 2.237 . .
992 . 88 GLN CG C 33.967 . .
993 . 88 GLN HG3 H 2.437 . .
994 . 88 GLN HG2 H 2.753 . .
995 . 88 GLN NE2 N 109.754 . .
996 . 88 GLN HE21 H 6.450 . .
997 . 88 GLN HE22 H 6.836 . .
998 . 88 GLN C C 175.507 . .
999 . 89 LYS N N 119.426 . .
1000 . 89 LYS H H 7.308 . .
1001 . 89 LYS CA C 53.678 . .
1002 . 89 LYS HA H 4.640 . .
1003 . 89 LYS CB C 32.067 . .
1004 . 89 LYS HB3 H 1.862 . .
1005 . 89 LYS HB2 H 1.932 . .
1006 . 89 LYS CG C 25.131 . .
1007 . 89 LYS HG3 H 1.490 . .
1008 . 89 LYS HG2 H 1.583 . .
1009 . 89 LYS CD C 28.788 . .
1010 . 89 LYS HD3 H 1.704 . .
1011 . 89 LYS HD2 H 1.704 . .
1012 . 89 LYS CE C 42.185 . .
1013 . 89 LYS HE3 H 3.019 . .
1014 . 89 LYS HE2 H 3.019 . .
1015 . 89 LYS C C 172.919 . .
1016 . 90 PRO N N 131.434 . .
1017 . 90 PRO CA C 62.829 . .
1018 . 90 PRO HA H 4.266 . .
1019 . 90 PRO CB C 32.497 . .
1020 . 90 PRO HB3 H 1.841 . .
1021 . 90 PRO HB2 H 2.244 . .
1022 . 90 PRO CG C 27.393 . .
1023 . 90 PRO HG3 H 2.011 . .
1024 . 90 PRO HG2 H 2.011 . .
1025 . 90 PRO CD C 50.060 . .
1026 . 90 PRO HD3 H 3.790 . .
1027 . 90 PRO HD2 H 3.584 . .
1028 . 90 PRO C C 176.703 . .
1029 . 91 ASP N N 117.893 . .
1030 . 91 ASP H H 8.777 . .
1031 . 91 ASP CA C 55.235 . .
1032 . 91 ASP HA H 4.381 . .
1033 . 91 ASP CB C 39.427 . .
1034 . 91 ASP HB3 H 2.823 . .
1035 . 91 ASP HB2 H 2.642 . .
1036 . 91 ASP C C 175.261 . .
1037 . 92 GLN N N 115.841 . .
1038 . 92 GLN H H 8.609 . .
1039 . 92 GLN CA C 54.245 . .
1040 . 92 GLN HA H 4.294 . .
1041 . 92 GLN CB C 29.852 . .
1042 . 92 GLN HB3 H 1.721 . .
1043 . 92 GLN HB2 H 2.096 . .
1044 . 92 GLN CG C 33.385 . .
1045 . 92 GLN HG3 H 2.091 . .
1046 . 92 GLN HG2 H 2.311 . .
1047 . 92 GLN NE2 N 114.434 . .
1048 . 92 GLN HE21 H 6.954 . .
1049 . 92 GLN HE22 H 6.705 . .
1050 . 92 GLN C C 175.883 . .
1051 . 93 GLY N N 106.603 . .
1052 . 93 GLY H H 8.455 . .
1053 . 93 GLY CA C 45.311 . .
1054 . 93 GLY HA3 H 4.284 . .
1055 . 93 GLY HA2 H 3.557 . .
1056 . 93 GLY C C 173.811 . .
1057 . 94 ILE N N 111.928 . .
1058 . 94 ILE H H 7.209 . .
1059 . 94 ILE CA C 59.306 . .
1060 . 94 ILE HA H 4.440 . .
1061 . 94 ILE CB C 40.662 . .
1062 . 94 ILE HB H 1.258 . .
1063 . 94 ILE CG1 C 25.872 . .
1064 . 94 ILE HG13 H 0.731 . .
1065 . 94 ILE HG12 H 0.462 . .
1066 . 94 ILE CD1 C 14.472 . .
1067 . 94 ILE HD1 H 0.402 . .
1068 . 94 ILE CG2 C 16.268 . .
1069 . 94 ILE HG2 H -0.355 . .
1070 . 94 ILE C C 177.546 . .
1071 . 95 VAL N N 118.995 . .
1072 . 95 VAL H H 7.242 . .
1073 . 95 VAL CA C 64.460 . .
1074 . 95 VAL HA H 3.408 . .
1075 . 95 VAL CB C 31.429 . .
1076 . 95 VAL HB H 1.274 . .
1077 . 95 VAL CG2 C 20.022 . .
1078 . 95 VAL HG2 H -0.088 . .
1079 . 95 VAL CG1 C 19.490 . .
1080 . 95 VAL HG1 H 0.270 . .
1081 . 95 VAL C C 172.393 . .
1082 . 96 ILE N N 118.591 . .
1083 . 96 ILE H H 6.793 . .
1084 . 96 ILE CA C 56.829 . .
1085 . 96 ILE HA H 4.414 . .
1086 . 96 ILE CB C 41.594 . .
1087 . 96 ILE HB H 1.465 . .
1088 . 96 ILE CG1 C 28.517 . .
1089 . 96 ILE HG13 H 1.218 . .
1090 . 96 ILE HG12 H 1.548 . .
1091 . 96 ILE CD1 C 14.594 . .
1092 . 96 ILE HD1 H 1.050 . .
1093 . 96 ILE CG2 C 17.542 . .
1094 . 96 ILE HG2 H 0.714 . .
1095 . 96 ILE C C 170.000 . .
1096 . 97 PRO N N 131.722 . .
1097 . 97 PRO CA C 62.393 . .
1098 . 97 PRO HA H 4.223 . .
1099 . 97 PRO CB C 31.683 . .
1100 . 97 PRO HB3 H 1.423 . .
1101 . 97 PRO HB2 H 1.753 . .
1102 . 97 PRO CG C 28.357 . .
1103 . 97 PRO HG3 H 1.864 . .
1104 . 97 PRO HG2 H 1.864 . .
1105 . 97 PRO CD C 51.145 . .
1106 . 97 PRO HD3 H 3.346 . .
1107 . 97 PRO HD2 H 3.695 . .
1108 . 97 PRO C C 175.710 . .
1109 . 98 LEU N N 118.422 . .
1110 . 98 LEU H H 7.562 . .
1111 . 98 LEU CA C 55.031 . .
1112 . 98 LEU HA H 3.622 . .
1113 . 98 LEU CB C 38.411 . .
1114 . 98 LEU HB3 H 0.981 . .
1115 . 98 LEU HB2 H -0.005 . .
1116 . 98 LEU CG C 24.894 . .
1117 . 98 LEU HG H 1.403 . .
1118 . 98 LEU CD1 C 26.491 . .
1119 . 98 LEU HD1 H 0.347 . .
1120 . 98 LEU CD2 C 21.869 . .
1121 . 98 LEU HD2 H 0.328 . .
1122 . 98 LEU C C 176.979 . .
1123 . 99 GLN N N 123.161 . .
1124 . 99 GLN H H 8.580 . .
1125 . 99 GLN CA C 57.399 . .
1126 . 99 GLN HA H 4.419 . .
1127 . 99 GLN CB C 34.135 . .
1128 . 99 GLN HB3 H 1.542 . .
1129 . 99 GLN HB2 H 1.414 . .
1130 . 99 GLN CG C 34.023 . .
1131 . 99 GLN HG3 H 2.016 . .
1132 . 99 GLN HG2 H 1.768 . .
1133 . 99 GLN NE2 N 110.012 . .
1134 . 99 GLN HE21 H 7.183 . .
1135 . 99 GLN HE22 H 6.792 . .
1136 . 99 GLN C C 174.635 . .
1137 . 100 TYR N N 118.841 . .
1138 . 100 TYR H H 7.753 . .
1139 . 100 TYR CA C 54.309 . .
1140 . 100 TYR HA H 5.330 . .
1141 . 100 TYR CB C 39.812 . .
1142 . 100 TYR HB3 H 3.068 . .
1143 . 100 TYR HB2 H 2.837 . .
1144 . 100 TYR CD1 C 133.709 . .
1145 . 100 TYR HD1 H 6.984 . .
1146 . 100 TYR CE1 C 118.276 . .
1147 . 100 TYR HE1 H 6.860 . .
1148 . 100 TYR CE2 C 118.276 . .
1149 . 100 TYR HE2 H 6.860 . .
1150 . 100 TYR CD2 C 133.709 . .
1151 . 100 TYR HD2 H 7.065 . .
1152 . 100 TYR C C 171.342 . .
1153 . 101 PRO N N 112.593 . .
1154 . 101 PRO CA C 62.539 . .
1155 . 101 PRO HA H 3.014 . .
1156 . 101 PRO CB C 32.715 . .
1157 . 101 PRO HB3 H 1.528 . .
1158 . 101 PRO HB2 H 1.830 . .
1159 . 101 PRO CG C 26.705 . .
1160 . 101 PRO HG3 H 2.016 . .
1161 . 101 PRO HG2 H 2.149 . .
1162 . 101 PRO CD C 50.781 . .
1163 . 101 PRO HD3 H 3.741 . .
1164 . 101 PRO HD2 H 4.007 . .
1165 . 101 PRO C C 176.691 . .
1166 . 102 VAL N N 126.437 . .
1167 . 102 VAL H H 8.214 . .
1168 . 102 VAL CA C 62.089 . .
1169 . 102 VAL HA H 4.130 . .
1170 . 102 VAL CB C 30.315 . .
1171 . 102 VAL HB H 1.970 . .
1172 . 102 VAL CG2 C 22.445 . .
1173 . 102 VAL HG2 H 0.948 . .
1174 . 102 VAL CG1 C 21.237 . .
1175 . 102 VAL HG1 H 0.792 . .
1176 . 102 VAL C C 175.339 . .
1177 . 103 GLU N N 126.156 . .
1178 . 103 GLU H H 8.390 . .
1179 . 103 GLU CA C 56.112 . .
1180 . 103 GLU HA H 4.075 . .
1181 . 103 GLU CB C 30.666 . .
1182 . 103 GLU HB3 H 1.790 . .
1183 . 103 GLU HB2 H 1.790 . .
1184 . 103 GLU CG C 37.302 . .
1185 . 103 GLU HG3 H 1.777 . .
1186 . 103 GLU HG2 H 2.150 . .
1187 . 103 GLU C C 176.102 . .
1188 . 104 LYS N N 123.005 . .
1189 . 104 LYS H H 7.863 . .
1190 . 104 LYS CA C 56.442 . .
1191 . 104 LYS HA H 3.667 . .
1192 . 104 LYS CB C 32.148 . .
1193 . 104 LYS HB3 H 0.734 . .
1194 . 104 LYS HB2 H 1.352 . .
1195 . 104 LYS CG C 24.326 . .
1196 . 104 LYS HG3 H 1.140 . .
1197 . 104 LYS HG2 H 1.104 . .
1198 . 104 LYS CD C 29.223 . .
1199 . 104 LYS HD3 H 1.554 . .
1200 . 104 LYS HD2 H 1.464 . .
1201 . 104 LYS CE C 42.128 . .
1202 . 104 LYS HE3 H 2.886 . .
1203 . 104 LYS HE2 H 2.886 . .
1204 . 104 LYS C C 175.770 . .
1205 . 105 LYS N N 126.340 . .
1206 . 105 LYS H H 8.514 . .
1207 . 105 LYS CA C 55.853 . .
1208 . 105 LYS HA H 4.362 . .
1209 . 105 LYS CB C 33.204 . .
1210 . 105 LYS HB3 H 1.732 . .
1211 . 105 LYS HB2 H 1.828 . .
1212 . 105 LYS CG C 24.764 . .
1213 . 105 LYS HG3 H 1.408 . .
1214 . 105 LYS HG2 H 1.408 . .
1215 . 105 LYS CD C 28.913 . .
1216 . 105 LYS HD3 H 1.660 . .
1217 . 105 LYS HD2 H 1.660 . .
1218 . 105 LYS CE C 42.151 . .
1219 . 105 LYS HE3 H 2.984 . .
1220 . 105 LYS HE2 H 2.984 . .
1221 . 105 LYS C C 176.224 . .
1222 . 106 SER N N 117.934 . .
1223 . 106 SER H H 8.383 . .
1224 . 106 SER CA C 58.058 . .
1225 . 106 SER HA H 4.449 . .
1226 . 106 SER CB C 63.712 . .
1227 . 106 SER HB3 H 3.864 . .
1228 . 106 SER HB2 H 3.864 . .
1229 . 106 SER C C 174.272 . .
1230 . 107 SER N N 118.044 . .
1231 . 107 SER H H 8.315 . .
1232 . 107 SER CA C 57.982 . .
1233 . 107 SER HA H 4.468 . .
1234 . 107 SER CB C 63.739 . .
1235 . 107 SER HB3 H 3.879 . .
1236 . 107 SER HB2 H 3.879 . .
1237 . 107 SER C C 173.699 . .
1238 . 108 ALA N N 126.653 . .
1239 . 108 ALA H H 8.239 . .
1240 . 108 ALA CA C 52.540 . .
1241 . 108 ALA HA H 4.334 . .
1242 . 108 ALA CB C 19.074 . .
1243 . 108 ALA HB H 1.385 . .
1244 . 108 ALA C C 176.357 . .
1245 . 109 ARG N N 125.474 . .
1246 . 109 ARG H H 7.857 . .
1247 . 109 ARG CA C 57.072 . .
1248 . 109 ARG HA H 4.153 . .
1249 . 109 ARG CB C 31.326 . .
1250 . 109 ARG HB3 H 1.845 . .
1251 . 109 ARG HB2 H 1.709 . .
1252 . 109 ARG CG C 26.980 . .
1253 . 109 ARG HG3 H 1.595 . .
1254 . 109 ARG HG2 H 1.595 . .
1255 . 109 ARG CD C 43.379 . .
1256 . 109 ARG HD3 H 3.200 . .
1257 . 109 ARG HD2 H 3.200 . .
1258 . 109 ARG C C 180.661 . .
1259 . 110 SER N N 126.701 . .
1260 . 113 GLY CA C 45.087 . .
1261 . 113 GLY HA3 H 4.047 . .
1262 . 113 GLY HA2 H 4.047 . .
1263 . 113 GLY C C 174.050 . .
1264 . 114 THR N N 113.782 . .
1265 . 114 THR H H 8.161 . .
1266 . 114 THR CA C 61.575 . .
1267 . 114 THR HA H 4.456 . .
1268 . 114 THR CB C 69.610 . .
1269 . 114 THR HB H 4.279 . .
1270 . 114 THR CG2 C 21.448 . .
1271 . 114 THR HG2 H 1.203 . .
1272 . 114 THR C C 174.726 . .
1273 . 115 THR N N 116.195 . .
1274 . 115 THR H H 8.221 . .
1275 . 115 THR CA C 61.861 . .
1276 . 115 THR HA H 4.394 . .
1277 . 115 THR CB C 69.656 . .
1278 . 115 THR HB H 4.256 . .
1279 . 115 THR CG2 C 21.442 . .
1280 . 115 THR HG2 H 1.221 . .
1281 . 115 THR C C 174.755 . .
1282 . 116 GLY N N 111.633 . .
1283 . 116 GLY H H 8.401 . .
1284 . 116 GLY CA C 45.051 . .
1285 . 116 GLY HA3 H 3.976 . .
1286 . 116 GLY HA2 H 3.976 . .
1287 . 116 GLY C C 173.568 . .
1288 . 117 ILE N N 120.498 . .
1289 . 117 ILE H H 7.960 . .
1290 . 117 ILE CA C 60.801 . .
1291 . 117 ILE HA H 4.171 . .
1292 . 117 ILE CB C 38.594 . .
1293 . 117 ILE HB H 1.834 . .
1294 . 117 ILE CG1 C 27.175 . .
1295 . 117 ILE HG13 H 1.164 . .
1296 . 117 ILE HG12 H 1.433 . .
1297 . 117 ILE CD1 C 12.500 . .
1298 . 117 ILE HD1 H 0.846 . .
1299 . 117 ILE CG2 C 17.395 . .
1300 . 117 ILE HG2 H 0.888 . .
1301 . 117 ILE C C 175.806 . .
1302 . 118 ARG N N 125.767 . .
1303 . 118 ARG H H 8.394 . .
1304 . 118 ARG CA C 55.698 . .
1305 . 118 ARG HA H 4.365 . .
1306 . 118 ARG CB C 30.748 . .
1307 . 118 ARG HB3 H 1.801 . .
1308 . 118 ARG HB2 H 1.801 . .
1309 . 118 ARG CG C 26.868 . .
1310 . 118 ARG HG3 H 1.614 . .
1311 . 118 ARG HG2 H 1.614 . .
1312 . 118 ARG CD C 43.170 . .
1313 . 118 ARG HD3 H 3.207 . .
1314 . 118 ARG HD2 H 3.207 . .
1315 . 118 ARG C C 175.548 . .
1316 . 119 GLU N N 123.428 . .
1317 . 119 GLU H H 8.467 . .
1318 . 119 GLU CA C 55.997 . .
1319 . 119 GLU HA H 4.292 . .
1320 . 119 GLU CB C 30.321 . .
1321 . 119 GLU HB3 H 2.019 . .
1322 . 119 GLU HB2 H 1.893 . .
1323 . 119 GLU CG C 36.112 . .
1324 . 119 GLU HG3 H 2.226 . .
1325 . 119 GLU HG2 H 2.226 . .
1326 . 119 GLU C C 175.356 . .
1327 . 120 ASP N N 123.481 . .
1328 . 120 ASP H H 8.380 . .
1329 . 120 ASP CA C 52.018 . .
1330 . 120 ASP HA H 4.870 . .
1331 . 120 ASP CB C 40.984 . .
1332 . 120 ASP HB3 H 2.771 . .
1333 . 120 ASP HB2 H 2.508 . .
1334 . 120 ASP C C 174.241 . .
1335 . 121 PRO N N 110.325 . .
1336 . 121 PRO CA C 63.263 . .
1337 . 121 PRO HA H 4.441 . .
1338 . 121 PRO CB C 31.967 . .
1339 . 121 PRO HB3 H 1.959 . .
1340 . 121 PRO HB2 H 2.297 . .
1341 . 121 PRO CG C 27.041 . .
1342 . 121 PRO HG3 H 2.022 . .
1343 . 121 PRO HG2 H 2.022 . .
1344 . 121 PRO CD C 50.532 . .
1345 . 121 PRO HD3 H 3.848 . .
1346 . 121 PRO HD2 H 3.776 . .
1347 . 121 PRO C C 176.464 . .
1348 . 122 ASP N N 120.098 . .
1349 . 122 ASP H H 8.396 . .
1350 . 122 ASP CA C 54.436 . .
1351 . 122 ASP HA H 4.591 . .
1352 . 122 ASP CB C 40.797 . .
1353 . 122 ASP HB3 H 2.616 . .
1354 . 122 ASP HB2 H 2.727 . .
1355 . 122 ASP C C 176.324 . .
1356 . 123 VAL N N 119.767 . .
1357 . 123 VAL H H 7.806 . .
1358 . 123 VAL CA C 62.350 . .
1359 . 123 VAL HA H 4.100 . .
1360 . 123 VAL CB C 32.399 . .
1361 . 123 VAL HB H 2.157 . .
1362 . 123 VAL CG2 C 20.711 . .
1363 . 123 VAL HG2 H 0.945 . .
1364 . 123 VAL CG1 C 20.711 . .
1365 . 123 VAL HG1 H 0.945 . .
1366 . 123 VAL C C 175.764 . .
1367 . 124 CYS N N 122.660 . .
1368 . 124 CYS H H 8.317 . .
1369 . 124 CYS CA C 58.460 . .
1370 . 124 CYS HA H 4.462 . .
1371 . 124 CYS CB C 27.518 . .
1372 . 124 CYS HB3 H 2.908 . .
1373 . 124 CYS HB2 H 2.908 . .
1374 . 124 CYS C C 174.244 . .
1375 . 125 LEU N N 125.302 . .
1376 . 125 LEU H H 8.239 . .
1377 . 125 LEU CA C 55.024 . .
1378 . 125 LEU HA H 4.344 . .
1379 . 125 LEU CB C 42.068 . .
1380 . 125 LEU HB3 H 1.616 . .
1381 . 125 LEU HB2 H 1.616 . .
1382 . 125 LEU CG C 26.843 . .
1383 . 125 LEU HG H 1.600 . .
1384 . 125 LEU CD1 C 24.818 . .
1385 . 125 LEU HD1 H 0.924 . .
1386 . 125 LEU CD2 C 23.353 . .
1387 . 125 LEU HD2 H 0.864 . .
1388 . 125 LEU C C 176.656 . .
1389 . 126 LYS N N 122.860 . .
1390 . 126 LYS H H 8.118 . .
1391 . 126 LYS CA C 55.631 . .
1392 . 126 LYS HA H 4.316 . .
1393 . 126 LYS CB C 33.016 . .
1394 . 126 LYS HB3 H 1.722 . .
1395 . 126 LYS HB2 H 1.722 . .
1396 . 126 LYS CG C 24.416 . .
1397 . 126 LYS HG3 H 1.419 . .
1398 . 126 LYS HG2 H 1.419 . .
1399 . 126 LYS CD C 28.942 . .
1400 . 126 LYS HD3 H 1.674 . .
1401 . 126 LYS HD2 H 1.674 . .
1402 . 126 LYS CE C 42.020 . .
1403 . 126 LYS HE3 H 3.004 . .
1404 . 126 LYS HE2 H 3.004 . .
1405 . 126 LYS C C 175.270 . .
1406 . 127 ALA N N 128.309 . .
1407 . 127 ALA H H 8.259 . .
1408 . 127 ALA CA C 50.084 . .
1409 . 127 ALA HA H 4.580 . .
1410 . 127 ALA CB C 17.967 . .
1411 . 127 ALA HB H 1.376 . .
1412 . 127 ALA C C 174.317 . .
1413 . 128 PRO N N 114.568 . .
stop_
save_
save_chemical_shift_set_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'peptide n-pY'
_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 ARG HA H 4.000 . .
2 . 1 ARG HB3 H 1.940 . .
3 . 1 ARG HB2 H 1.940 . .
4 . 1 ARG HG3 H 1.670 . .
5 . 1 ARG HG2 H 1.710 . .
6 . 1 ARG HD3 H 3.240 . .
7 . 1 ARG HD2 H 3.240 . .
8 . 2 LYS H H 7.710 . .
9 . 2 LYS HA H 4.170 . .
10 . 2 LYS HB3 H 1.750 . .
11 . 2 LYS HB2 H 1.750 . .
12 . 2 LYS HG3 H 1.450 . .
13 . 2 LYS HG2 H 1.450 . .
14 . 2 LYS HD3 H 1.700 . .
15 . 2 LYS HD2 H 1.700 . .
16 . 2 LYS HE3 H 3.020 . .
17 . 2 LYS HE2 H 3.020 . .
18 . 3 SER H H 8.480 . .
19 . 3 SER HA H 4.600 . .
20 . 3 SER HB3 H 2.920 . .
21 . 3 SER HB2 H 3.110 . .
22 . 4 LEU H H 7.180 . .
23 . 4 LEU HA H 4.580 . .
24 . 4 LEU HB3 H 1.395 . .
25 . 4 LEU HB2 H 1.715 . .
26 . 4 LEU HG H 1.560 . .
27 . 4 LEU HD1 H 0.590 . .
28 . 4 LEU HD2 H 0.790 . .
29 . 5 THR H H 7.620 . .
30 . 5 THR HA H 4.610 . .
31 . 5 THR HB H 3.910 . .
32 . 5 THR HG2 H 0.740 . .
33 . 6 ILE H H 8.230 . .
34 . 6 ILE HA H 4.060 . .
35 . 6 ILE HB H 0.920 . .
36 . 6 ILE HG13 H 0.650 . .
37 . 6 ILE HG12 H 1.040 . .
38 . 6 ILE HD1 H 0.140 . .
39 . 6 ILE HG2 H 0.530 . .
40 . 7 PTR H H 9.060 . .
41 . 7 PTR HA H 4.740 . .
42 . 7 PTR HB3 H 2.810 . .
43 . 7 PTR HB2 H 2.990 . .
44 . 7 PTR HD1 H 7.060 . .
45 . 7 PTR HE1 H 7.100 . .
46 . 7 PTR HE2 H 7.100 . .
47 . 7 PTR HD2 H 7.060 . .
48 . 8 ALA H H 8.080 . .
49 . 8 ALA HA H 4.370 . .
50 . 8 ALA HB H 1.320 . .
stop_
save_