data_5631
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
ERBIN PDZ domain bound to a phage-derived peptide
;
_BMRB_accession_number 5631
_BMRB_flat_file_name bmr5631.str
_Entry_type original
_Submission_date 2002-12-19
_Accession_date 2002-12-19
_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 Skelton N. J. .
2 Koehler M. F.T. .
3 Zobel K. . .
4 Wong W. L. .
5 Yeh S. . .
6 Pisabarro M. T. .
7 Yin J. P. .
8 Lasky L. A. .
9 Sidhu S. S. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 642
"13C chemical shifts" 441
"15N chemical shifts" 107
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2003-08-07 original author .
stop_
_Original_release_date 2003-08-07
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Origins of PDZ Domain Ligand Specificity: Structure Determination and Mutagenesis
of the Erbin PDZ Domain
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 22486575
_PubMed_ID 12446668
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Skelton N. J. .
2 Koehler M. F.T. .
3 Zobel K. . .
4 Wong W. L. .
5 Yeh S. . .
6 Pisabarro M. T. .
7 Yin J. P. .
8 Lasky L. A. .
9 Sidhu S. S. .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_volume 278
_Journal_issue 9
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 7645
_Page_last 7654
_Year 2003
_Details .
loop_
_Keyword
'pdz domain'
'c-terminal peptide complex'
'high affinity ligand'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_densin-180
_Saveframe_category molecular_system
_Mol_system_name '99-mer peptide of densin-180-like protein/phage-derived peptide'
_Abbreviation_common 'kalata B1'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'kalata B1' $kalata
PEPTIDE $peptide
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state dimer
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_kalata
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'kalata B1'
_Abbreviation_common 'kalata B1'
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 103
_Mol_residue_sequence
;
GSHMGHELAKQEIRVRVEKD
PELGFSISGGVGGRGNPFRP
DDDGIFVTRVQPEGPASKLL
QPGDKIIQANGYSFINIEHG
QAVSLLKTFQNTVELIIVRE
VSS
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 HIS 4 MET 5 GLY
6 HIS 7 GLU 8 LEU 9 ALA 10 LYS
11 GLN 12 GLU 13 ILE 14 ARG 15 VAL
16 ARG 17 VAL 18 GLU 19 LYS 20 ASP
21 PRO 22 GLU 23 LEU 24 GLY 25 PHE
26 SER 27 ILE 28 SER 29 GLY 30 GLY
31 VAL 32 GLY 33 GLY 34 ARG 35 GLY
36 ASN 37 PRO 38 PHE 39 ARG 40 PRO
41 ASP 42 ASP 43 ASP 44 GLY 45 ILE
46 PHE 47 VAL 48 THR 49 ARG 50 VAL
51 GLN 52 PRO 53 GLU 54 GLY 55 PRO
56 ALA 57 SER 58 LYS 59 LEU 60 LEU
61 GLN 62 PRO 63 GLY 64 ASP 65 LYS
66 ILE 67 ILE 68 GLN 69 ALA 70 ASN
71 GLY 72 TYR 73 SER 74 PHE 75 ILE
76 ASN 77 ILE 78 GLU 79 HIS 80 GLY
81 GLN 82 ALA 83 VAL 84 SER 85 LEU
86 LEU 87 LYS 88 THR 89 PHE 90 GLN
91 ASN 92 THR 93 VAL 94 GLU 95 LEU
96 ILE 97 ILE 98 VAL 99 ARG 100 GLU
101 VAL 102 SER 103 SER
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 Q96RT1 'Protein LAP2 (Erbb2-interacting protein) (Erbin) (Densin-180-like protein)' 96.12 1412 100.00 100.00 1.25e-51
REF XP_001162804 'PREDICTED: ERBB2 interacting protein isoform 4 [Pan troglodytes]' 96.12 1371 100.00 100.00 1.42e-51
REF XP_001162761 'PREDICTED: ERBB2 interacting protein isoform 3 [Pan troglodytes]' 96.12 1412 100.00 100.00 1.34e-51
REF XP_001162635 'PREDICTED: ERBB2 interacting protein isoform 1 [Pan troglodytes]' 96.12 1124 100.00 100.00 1.26e-51
REF XP_001088781 'PREDICTED: ERBB2 interacting protein [Macaca mulatta]' 96.12 1458 100.00 100.00 1.30e-51
REF NP_061165 'ERBB2 interacting protein isoform 2 [Homo sapiens]' 96.12 1371 100.00 100.00 1.35e-51
GenBank AAK69431 'densin-180-like protein [Homo sapiens]' 96.12 1412 100.00 100.00 1.27e-51
GenBank AAI26465 'Erbb2 interacting protein [Homo sapiens]' 96.12 1371 100.00 100.00 1.35e-51
GenBank AAI15016 'ERBB2IP protein [Homo sapiens]' 96.12 1367 100.00 100.00 1.40e-51
GenBank AAI15013 'Erbb2 interacting protein [Homo sapiens]' 96.12 1371 98.99 100.00 3.16e-51
GenBank AAF77048 'erbb2-interacting protein ERBIN [Homo sapiens]' 96.12 1371 100.00 100.00 1.35e-51
DBJ BAG58554 'unnamed protein product [Homo sapiens]' 96.12 610 100.00 100.00 3.68e-51
DBJ BAG10002 'erbb2 interacting protein [synthetic construct]' 96.12 1371 100.00 100.00 1.35e-51
DBJ BAA86539 'KIAA1225 protein [Homo sapiens]' 96.12 1371 100.00 100.00 1.35e-51
PDB 2QBW 'The Crystal Structure Of Pdz-Fibronectin Fusion Protein' 78.64 195 100.00 100.00 2.97e-40
PDB 2H3L 'Crystal Structure Of Erbin Pdz' 100.00 103 100.00 100.00 2.36e-52
PDB 1N7T 'Erbin Pdz Domain Bound To A Phage-Derived Peptide' 100.00 103 100.00 100.00 2.36e-52
PDB 1MFL 'The Structure Of Erbin Pdz Domain Bound To The Carboxy- Terminal Tail Of The Erbb2 Receptor' 89.32 95 100.00 100.00 2.18e-45
PDB 1MFG 'The Structure Of Erbin Pdz Domain Bound To The Carboxy- Terminal Tail Of The Erbb2 Receptor' 89.32 95 100.00 100.00 2.18e-45
stop_
save_
save_peptide
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common '99-MER PEPTIDE'
_Abbreviation_common '99-MER PEPTIDE'
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
_Residue_count 7
_Mol_residue_sequence TGWETWV
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 301 THR 2 302 GLY 3 303 TRP 4 304 GLU 5 305 THR
6 306 TRP 7 307 VAL
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$kalata 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
$kalata 'chemical synthesis' 'E. coli' Escherichia coli BL21 PLASMID
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
$kalata 2 mM [U-15N]
$peptide 2.2 mM .
'sodium phosphate' 25 mM .
'sodium chloride' 50 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$kalata 2 mM '[U-15N; U-13C]'
$peptide 2.2 mM .
'sodium phosphate' 25 mM .
'sodium chloride' 50 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$kalata 2 mM '[U-15N; U-13C]'
$peptide 2.2 mM .
'sodium phosphate' 25 mM .
'sodium chloride' 50 mM .
D2O 100 % .
stop_
save_
save_sample_4
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$kalata 2 mM [U-15N]
$peptide 2.2 mM .
'sodium phosphate' 25 mM .
'sodium chloride' 50 mM .
Pf1_phage 15 mg/ml .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name XWINNMR
_Version 3.1
loop_
_Task
collection
stop_
_Details bruker
save_
save_FELIX
_Saveframe_category software
_Name FELIX
_Version 98
loop_
_Task
'data analysis'
stop_
_Details Accelrys
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 2000.1
loop_
_Task
refinement
stop_
_Details Accelrys
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_15N-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D_15N-separated_NOESY
_Sample_label .
save_
save_HNHA_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_3D-HNHB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D-HNHB
_Sample_label .
save_
save_3D_15N-separated_low_mixing_time_TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated low mixing time TOCSY'
_Sample_label .
save_
save_2D-15N-filtered_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D-15N-filtered NOESY'
_Sample_label .
save_
save_3D_13C-separated_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D_13C-separated_NOESY
_Sample_label .
save_
save_3D-13_filtered_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D-13_filtered
_Sample_label .
save_
save_13C-edited_NOESY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C-edited NOESY'
_Sample_label .
save_
save_2D-13C-filtered_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D-13C-filtered NOESY'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D_15N-separated_NOESY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D-HNHB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated low mixing time TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D-15N-filtered NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D_13C-separated_NOESY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D-13_filtered
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C-edited NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D-13C-filtered NOESY'
_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 6.5 . n/a
temperature 298 . K
'ionic strength' 250 . 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
. H 1 . ppm . . . . . .
. N 15 . ppm . . . . . .
. C 13 . ppm . . . . . .
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
$sample_2
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'kalata B1'
_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 HA2 H 3.84 0.03 1
2 . 1 GLY HA3 H 3.84 0.03 1
3 . 1 GLY CA C 43.20 0.30 1
4 . 3 HIS HA H 4.67 0.03 1
5 . 3 HIS HD2 H 7.03 0.03 1
6 . 3 HIS HE1 H 8.10 0.03 1
7 . 3 HIS CA C 55.77 0.30 1
8 . 3 HIS CB C 29.79 0.30 1
9 . 3 HIS CD2 C 156.00 0.30 1
10 . 3 HIS CE1 C 137.50 0.30 1
11 . 4 MET H H 8.42 0.03 1
12 . 4 MET HA H 4.42 0.03 1
13 . 4 MET HB2 H 2.04 0.03 2
14 . 4 MET HB3 H 1.92 0.03 2
15 . 4 MET HG2 H 2.50 0.03 2
16 . 4 MET HG3 H 2.40 0.03 2
17 . 4 MET C C 176.45 0.10 1
18 . 4 MET CA C 55.50 0.30 1
19 . 4 MET CB C 32.50 0.30 1
20 . 4 MET CG C 31.90 0.30 1
21 . 4 MET N N 121.86 0.40 1
22 . 5 GLY H H 8.44 0.03 1
23 . 5 GLY HA2 H 3.93 0.03 2
24 . 5 GLY HA3 H 3.88 0.03 2
25 . 5 GLY C C 173.79 0.10 1
26 . 5 GLY CA C 45.20 0.30 1
27 . 5 GLY N N 110.00 0.40 1
28 . 6 HIS H H 8.20 0.03 1
29 . 6 HIS HA H 4.63 0.03 1
30 . 6 HIS HB2 H 3.14 0.03 2
31 . 6 HIS HB3 H 3.08 0.03 2
32 . 6 HIS HD2 H 7.03 0.03 1
33 . 6 HIS HE1 H 8.00 0.03 1
34 . 6 HIS C C 174.77 0.10 1
35 . 6 HIS CA C 56.00 0.30 1
36 . 6 HIS CB C 30.20 0.30 1
37 . 6 HIS CD2 C 155.90 0.30 1
38 . 6 HIS CE1 C 137.80 0.30 1
39 . 6 HIS N N 118.78 0.40 1
40 . 7 GLU H H 8.52 0.03 1
41 . 7 GLU HA H 4.26 0.03 1
42 . 7 GLU HB3 H 1.89 0.03 2
43 . 7 GLU HG2 H 2.19 0.03 1
44 . 7 GLU HG3 H 2.19 0.03 1
45 . 7 GLU C C 176.09 0.10 1
46 . 7 GLU CA C 56.40 0.30 1
47 . 7 GLU CB C 30.20 0.30 1
48 . 7 GLU CG C 36.00 0.30 1
49 . 7 GLU N N 122.31 0.40 1
50 . 8 LEU H H 8.28 0.03 1
51 . 8 LEU HA H 4.40 0.03 1
52 . 8 LEU HB2 H 1.60 0.03 2
53 . 8 LEU HB3 H 1.53 0.03 2
54 . 8 LEU HG H 1.59 0.03 1
55 . 8 LEU HD1 H 0.86 0.03 1
56 . 8 LEU HD2 H 0.81 0.03 1
57 . 8 LEU C C 176.73 0.10 1
58 . 8 LEU CA C 54.70 0.30 1
59 . 8 LEU CB C 42.50 0.30 1
60 . 8 LEU CG C 27.10 0.30 1
61 . 8 LEU CD1 C 61.10 0.30 1
62 . 8 LEU CD2 C 59.50 0.30 1
63 . 8 LEU N N 123.54 0.40 1
64 . 9 ALA H H 8.40 0.03 1
65 . 9 ALA HA H 4.38 0.03 1
66 . 9 ALA HB H 1.37 0.03 1
67 . 9 ALA C C 176.57 0.10 1
68 . 9 ALA CA C 51.70 0.30 1
69 . 9 ALA CB C 19.80 0.30 1
70 . 9 ALA N N 125.16 0.40 1
71 . 10 LYS H H 8.16 0.03 1
72 . 10 LYS HA H 4.70 0.03 1
73 . 10 LYS HB2 H 1.64 0.03 1
74 . 10 LYS HB3 H 1.64 0.03 1
75 . 10 LYS HG2 H 1.42 0.03 2
76 . 10 LYS HG3 H 1.29 0.03 2
77 . 10 LYS HD2 H 1.58 0.03 1
78 . 10 LYS HD3 H 1.58 0.03 1
79 . 10 LYS HE2 H 2.95 0.03 1
80 . 10 LYS HE3 H 2.95 0.03 1
81 . 10 LYS C C 175.88 0.10 1
82 . 10 LYS CA C 55.50 0.30 1
83 . 10 LYS CB C 34.20 0.30 1
84 . 10 LYS CG C 25.20 0.30 1
85 . 10 LYS CD C 29.10 0.30 1
86 . 10 LYS CE C 41.90 0.30 1
87 . 10 LYS N N 119.00 0.40 1
88 . 11 GLN H H 8.78 0.03 1
89 . 11 GLN HA H 4.53 0.03 1
90 . 11 GLN HB2 H 1.96 0.03 2
91 . 11 GLN HB3 H 1.88 0.03 2
92 . 11 GLN HG2 H 2.22 0.03 1
93 . 11 GLN HG3 H 2.22 0.03 1
94 . 11 GLN HE21 H 6.77 0.03 1
95 . 11 GLN HE22 H 7.30 0.03 1
96 . 11 GLN C C 173.94 0.10 1
97 . 11 GLN CA C 54.50 0.30 1
98 . 11 GLN CB C 31.40 0.30 1
99 . 11 GLN CG C 33.60 0.30 1
100 . 11 GLN N N 121.58 0.40 1
101 . 11 GLN NE2 N 110.86 0.40 1
102 . 12 GLU H H 8.39 0.03 1
103 . 12 GLU HA H 5.18 0.03 1
104 . 12 GLU HB3 H 1.78 0.03 2
105 . 12 GLU HG2 H 2.08 0.03 2
106 . 12 GLU HG3 H 1.88 0.03 2
107 . 12 GLU C C 176.38 0.10 1
108 . 12 GLU CA C 55.00 0.30 1
109 . 12 GLU CB C 31.00 0.30 1
110 . 12 GLU CG C 37.10 0.30 1
111 . 12 GLU N N 124.31 0.40 1
112 . 13 ILE H H 9.22 0.03 1
113 . 13 ILE HA H 4.28 0.03 1
114 . 13 ILE HB H 1.47 0.03 1
115 . 13 ILE HG12 H 1.29 0.03 2
116 . 13 ILE HG13 H 0.86 0.03 2
117 . 13 ILE HG2 H 0.77 0.03 1
118 . 13 ILE HD1 H 0.65 0.03 1
119 . 13 ILE C C 173.44 0.10 1
120 . 13 ILE CA C 60.20 0.30 1
121 . 13 ILE CB C 41.50 0.30 1
122 . 13 ILE CG1 C 27.10 0.30 1
123 . 13 ILE CG2 C 17.30 0.30 1
124 . 13 ILE CD1 C 13.54 0.30 1
125 . 13 ILE N N 126.38 0.40 1
126 . 14 ARG H H 8.40 0.03 1
127 . 14 ARG HA H 5.21 0.03 1
128 . 14 ARG HB2 H 1.74 0.03 2
129 . 14 ARG HB3 H 1.62 0.03 2
130 . 14 ARG HG2 H 1.49 0.03 2
131 . 14 ARG HG3 H 1.29 0.03 2
132 . 14 ARG HD2 H 3.08 0.03 1
133 . 14 ARG HD3 H 3.08 0.03 1
134 . 14 ARG C C 175.94 0.10 1
135 . 14 ARG CA C 54.50 0.30 1
136 . 14 ARG CB C 31.40 0.30 1
137 . 14 ARG CG C 27.60 0.30 1
138 . 14 ARG CD C 43.20 0.30 1
139 . 14 ARG N N 126.48 0.40 1
140 . 15 VAL H H 9.03 0.03 1
141 . 15 VAL HA H 4.55 0.03 1
142 . 15 VAL HB H 1.85 0.03 1
143 . 15 VAL HG1 H 0.79 0.03 1
144 . 15 VAL HG2 H 0.69 0.03 1
145 . 15 VAL C C 173.28 0.10 1
146 . 15 VAL CA C 59.60 0.30 1
147 . 15 VAL CB C 35.90 0.30 1
148 . 15 VAL CG1 C 58.10 0.30 1
149 . 15 VAL CG2 C 56.10 0.30 1
150 . 15 VAL N N 122.36 0.40 1
151 . 16 ARG H H 8.37 0.03 1
152 . 16 ARG HA H 5.13 0.03 1
153 . 16 ARG HB2 H 1.62 0.03 2
154 . 16 ARG HB3 H 1.56 0.03 2
155 . 16 ARG HG2 H 1.45 0.03 2
156 . 16 ARG HG3 H 1.29 0.03 2
157 . 16 ARG HD2 H 3.17 0.03 2
158 . 16 ARG HD3 H 3.10 0.03 2
159 . 16 ARG HE H 7.44 0.03 1
160 . 16 ARG C C 174.41 0.10 1
161 . 16 ARG CA C 54.60 0.30 1
162 . 16 ARG CB C 32.00 0.30 1
163 . 16 ARG CG C 27.80 0.30 1
164 . 16 ARG CD C 43.20 0.30 1
165 . 16 ARG N N 124.76 0.40 1
166 . 16 ARG NE N 109.64 0.40 1
167 . 17 VAL H H 8.87 0.03 1
168 . 17 VAL HA H 4.19 0.03 1
169 . 17 VAL HB H 1.87 0.03 1
170 . 17 VAL HG1 H 1.01 0.03 1
171 . 17 VAL HG2 H 0.82 0.03 1
172 . 17 VAL C C 173.93 0.10 1
173 . 17 VAL CA C 60.70 0.30 1
174 . 17 VAL CB C 34.40 0.30 1
175 . 17 VAL CG1 C 59.00 0.30 1
176 . 17 VAL CG2 C 57.30 0.30 1
177 . 17 VAL N N 123.91 0.40 1
178 . 18 GLU H H 8.49 0.03 1
179 . 18 GLU HA H 4.62 0.03 1
180 . 18 GLU HB2 H 1.84 0.03 1
181 . 18 GLU HB3 H 1.94 0.03 1
182 . 18 GLU HG2 H 2.17 0.03 1
183 . 18 GLU HG3 H 2.17 0.03 1
184 . 18 GLU C C 175.11 0.10 1
185 . 18 GLU CA C 54.60 0.30 1
186 . 18 GLU CB C 30.20 0.30 1
187 . 18 GLU CG C 35.50 0.30 1
188 . 18 GLU N N 127.10 0.40 1
189 . 19 LYS H H 8.09 0.03 1
190 . 19 LYS HA H 3.87 0.03 1
191 . 19 LYS HB2 H 1.61 0.03 1
192 . 19 LYS HB3 H 1.61 0.03 1
193 . 19 LYS HG2 H 1.52 0.03 1
194 . 19 LYS HG3 H 1.52 0.03 1
195 . 19 LYS HD2 H 1.64 0.03 1
196 . 19 LYS HD3 H 1.64 0.03 1
197 . 19 LYS HE2 H 2.99 0.03 2
198 . 19 LYS HE3 H 2.82 0.03 2
199 . 19 LYS C C 177.15 0.10 1
200 . 19 LYS CA C 57.30 0.30 1
201 . 19 LYS CB C 31.80 0.30 1
202 . 19 LYS CG C 27.40 0.30 1
203 . 19 LYS CD C 29.70 0.30 1
204 . 19 LYS CE C 42.40 0.30 1
205 . 19 LYS N N 122.05 0.40 1
206 . 20 ASP H H 8.22 0.03 1
207 . 20 ASP HA H 5.01 0.03 1
208 . 20 ASP HB2 H 2.67 0.03 2
209 . 20 ASP HB3 H 2.47 0.03 2
210 . 20 ASP CA C 53.60 0.30 1
211 . 20 ASP CB C 42.00 0.30 1
212 . 20 ASP N N 120.36 0.40 1
213 . 21 PRO HA H 4.42 0.03 1
214 . 21 PRO HB2 H 2.27 0.03 2
215 . 21 PRO HB3 H 2.21 0.03 2
216 . 21 PRO HG2 H 2.02 0.03 2
217 . 21 PRO HG3 H 1.81 0.03 2
218 . 21 PRO HD2 H 3.72 0.03 2
219 . 21 PRO HD3 H 3.59 0.03 2
220 . 21 PRO C C 177.01 0.10 1
221 . 21 PRO CA C 64.60 0.30 1
222 . 21 PRO CB C 33.60 0.30 1
223 . 21 PRO CG C 23.60 0.30 1
224 . 21 PRO CD C 14.50 0.30 1
225 . 22 GLU H H 7.83 0.03 1
226 . 22 GLU HA H 4.69 0.03 1
227 . 22 GLU HB2 H 1.89 0.03 1
228 . 22 GLU HB3 H 2.67 0.03 1
229 . 22 GLU HG2 H 2.17 0.03 1
230 . 22 GLU HG3 H 2.17 0.03 1
231 . 22 GLU C C 175.72 0.10 1
232 . 22 GLU CA C 54.70 0.30 1
233 . 22 GLU CB C 30.50 0.30 1
234 . 22 GLU CG C 36.90 0.30 1
235 . 22 GLU N N 122.75 0.40 1
236 . 23 LEU H H 11.22 0.06 1
237 . 23 LEU HA H 4.26 0.03 1
238 . 23 LEU HB2 H 1.45 0.03 1
239 . 23 LEU HB3 H 1.45 0.03 1
240 . 23 LEU HG H 1.55 0.03 1
241 . 23 LEU HD1 H 0.85 0.03 1
242 . 23 LEU HD2 H 0.80 0.03 1
243 . 23 LEU C C 177.26 0.10 1
244 . 23 LEU CA C 57.10 0.30 1
245 . 23 LEU CB C 41.60 0.30 1
246 . 23 LEU CG C 27.90 0.30 1
247 . 23 LEU CD1 C 62.60 0.30 1
248 . 23 LEU CD2 C 60.60 0.30 1
249 . 23 LEU N N 124.20 0.40 1
250 . 24 GLY H H 9.01 0.03 1
251 . 24 GLY HA2 H 4.23 0.03 2
252 . 24 GLY HA3 H 4.11 0.03 2
253 . 24 GLY C C 176.61 0.10 1
254 . 24 GLY CA C 46.50 0.30 1
255 . 24 GLY N N 102.70 0.40 1
256 . 25 PHE H H 7.93 0.03 1
257 . 25 PHE HA H 5.27 0.03 1
258 . 25 PHE HB2 H 3.35 0.03 1
259 . 25 PHE HB3 H 2.94 0.03 1
260 . 25 PHE HD1 H 6.82 0.03 1
261 . 25 PHE HD2 H 6.82 0.03 1
262 . 25 PHE HE1 H 6.79 0.03 1
263 . 25 PHE HE2 H 6.79 0.03 1
264 . 25 PHE HZ H 6.70 0.03 1
265 . 25 PHE C C 170.39 0.10 1
266 . 25 PHE CA C 56.20 0.30 1
267 . 25 PHE CB C 40.90 0.30 1
268 . 25 PHE CD1 C 132.65 0.30 1
269 . 25 PHE CD2 C 132.65 0.30 1
270 . 25 PHE CE1 C 130.80 0.30 1
271 . 25 PHE CE2 C 130.80 0.30 1
272 . 25 PHE CZ C 127.40 0.30 1
273 . 25 PHE N N 116.77 0.40 1
274 . 26 SER H H 9.05 0.03 1
275 . 26 SER HA H 5.29 0.03 1
276 . 26 SER HB2 H 2.90 0.03 1
277 . 26 SER HB3 H 1.13 0.03 1
278 . 26 SER HG H 6.34 0.03 1
279 . 26 SER C C 175.27 0.10 1
280 . 26 SER CA C 53.50 0.30 1
281 . 26 SER CB C 65.10 0.30 1
282 . 26 SER N N 114.44 0.40 1
283 . 27 ILE H H 8.72 0.03 1
284 . 27 ILE HA H 5.82 0.03 1
285 . 27 ILE HB H 1.77 0.03 1
286 . 27 ILE HG12 H 1.44 0.03 2
287 . 27 ILE HG13 H 0.88 0.03 2
288 . 27 ILE HG2 H 0.89 0.03 1
289 . 27 ILE HD1 H 0.44 0.03 1
290 . 27 ILE C C 174.84 0.10 1
291 . 27 ILE CA C 57.80 0.30 1
292 . 27 ILE CB C 43.10 0.30 1
293 . 27 ILE CG1 C 24.70 0.30 1
294 . 27 ILE CG2 C 19.70 0.30 1
295 . 27 ILE CD1 C 14.50 0.30 1
296 . 27 ILE N N 111.73 0.40 1
297 . 28 SER H H 8.92 0.03 1
298 . 28 SER HA H 5.19 0.03 1
299 . 28 SER HB2 H 4.18 0.03 2
300 . 28 SER HB3 H 4.07 0.03 2
301 . 28 SER C C 173.28 0.10 1
302 . 28 SER CA C 57.20 0.30 1
303 . 28 SER CB C 67.30 0.30 1
304 . 28 SER N N 114.82 0.40 1
305 . 29 GLY H H 9.23 0.03 1
306 . 29 GLY HA2 H 5.73 0.03 2
307 . 29 GLY HA3 H 3.99 0.03 2
308 . 29 GLY C C 175.82 0.10 1
309 . 29 GLY CA C 44.30 0.30 1
310 . 29 GLY N N 108.41 0.40 1
311 . 30 GLY H H 7.08 0.03 1
312 . 30 GLY HA2 H 4.71 0.03 2
313 . 30 GLY HA3 H 3.86 0.03 2
314 . 30 GLY C C 175.81 0.10 1
315 . 30 GLY CA C 43.90 0.30 1
316 . 30 GLY N N 108.52 0.40 1
317 . 31 VAL H H 8.11 0.03 1
318 . 31 VAL HA H 3.92 0.03 1
319 . 31 VAL HB H 1.66 0.03 1
320 . 31 VAL HG1 H 0.90 0.03 1
321 . 31 VAL HG2 H 0.89 0.03 1
322 . 31 VAL C C 178.63 0.10 1
323 . 31 VAL CA C 64.00 0.30 1
324 . 31 VAL CB C 31.90 0.30 1
325 . 31 VAL CG1 C 57.30 0.30 1
326 . 31 VAL CG2 C 56.90 0.30 1
327 . 31 VAL N N 123.13 0.40 1
328 . 32 GLY H H 9.55 0.03 1
329 . 32 GLY HA2 H 4.12 0.03 2
330 . 32 GLY HA3 H 3.88 0.03 2
331 . 32 GLY C C 175.15 0.10 1
332 . 32 GLY CA C 45.90 0.30 1
333 . 32 GLY N N 118.01 0.40 1
334 . 33 GLY H H 7.95 0.03 1
335 . 33 GLY HA2 H 4.27 0.03 2
336 . 33 GLY HA3 H 3.64 0.03 2
337 . 33 GLY C C 174.36 0.10 1
338 . 33 GLY CA C 44.40 0.30 1
339 . 33 GLY N N 107.10 0.40 1
340 . 34 ARG H H 8.64 0.03 1
341 . 34 ARG HA H 4.22 0.03 1
342 . 34 ARG HB2 H 1.99 0.03 2
343 . 34 ARG HB3 H 1.63 0.03 2
344 . 34 ARG HG2 H 1.44 0.03 1
345 . 34 ARG HG3 H 1.44 0.03 1
346 . 34 ARG HD2 H 2.88 0.03 2
347 . 34 ARG HD3 H 2.82 0.03 2
348 . 34 ARG C C 176.51 0.10 1
349 . 34 ARG CA C 55.60 0.30 1
350 . 34 ARG CB C 29.80 0.30 1
351 . 34 ARG CG C 27.10 0.30 1
352 . 34 ARG CD C 42.70 0.30 1
353 . 34 ARG N N 116.89 0.40 1
354 . 35 GLY H H 8.23 0.03 1
355 . 35 GLY HA2 H 4.36 0.03 2
356 . 35 GLY HA3 H 3.86 0.03 2
357 . 35 GLY C C 171.87 0.10 1
358 . 35 GLY CA C 44.30 0.30 1
359 . 35 GLY N N 107.28 0.40 1
360 . 36 ASN H H 7.86 0.03 1
361 . 36 ASN HA H 4.96 0.03 1
362 . 36 ASN HB2 H 2.48 0.03 2
363 . 36 ASN HB3 H 2.40 0.03 2
364 . 36 ASN HD21 H 6.77 0.03 1
365 . 36 ASN HD22 H 8.03 0.03 1
366 . 36 ASN CA C 51.20 0.30 1
367 . 36 ASN CB C 42.10 0.30 1
368 . 36 ASN N N 114.00 0.40 1
369 . 36 ASN ND2 N 120.29 0.40 1
370 . 37 PRO HA H 4.16 0.03 1
371 . 37 PRO HB2 H 1.74 0.03 2
372 . 37 PRO HB3 H 1.08 0.03 2
373 . 37 PRO HG2 H 1.48 0.03 2
374 . 37 PRO HG3 H 0.49 0.03 2
375 . 37 PRO HD2 H 3.39 0.03 2
376 . 37 PRO HD3 H 3.14 0.03 2
377 . 37 PRO C C 175.50 0.10 1
378 . 37 PRO CA C 63.30 0.30 1
379 . 37 PRO CB C 31.40 0.30 1
380 . 37 PRO CG C 25.80 0.30 1
381 . 37 PRO CD C 13.60 0.30 1
382 . 38 PHE H H 8.10 0.03 1
383 . 38 PHE HA H 4.34 0.03 1
384 . 38 PHE HB2 H 2.28 0.03 1
385 . 38 PHE HB3 H 3.24 0.03 1
386 . 38 PHE HD1 H 6.99 0.03 1
387 . 38 PHE HD2 H 6.99 0.03 1
388 . 38 PHE HE1 H 7.37 0.03 1
389 . 38 PHE HE2 H 7.37 0.03 1
390 . 38 PHE HZ H 7.55 0.03 1
391 . 38 PHE C C 176.54 0.10 1
392 . 38 PHE CA C 58.90 0.30 1
393 . 38 PHE CB C 39.90 0.30 1
394 . 38 PHE CD1 C 131.90 0.30 1
395 . 38 PHE CD2 C 131.90 0.30 1
396 . 38 PHE CE1 C 131.40 0.30 1
397 . 38 PHE CE2 C 131.40 0.30 1
398 . 38 PHE CZ C 130.10 0.30 1
399 . 38 PHE N N 119.87 0.40 1
400 . 39 ARG H H 8.75 0.03 1
401 . 39 ARG HA H 4.74 0.03 1
402 . 39 ARG HB2 H 1.80 0.03 2
403 . 39 ARG HB3 H 1.70 0.03 2
404 . 39 ARG HG2 H 1.67 0.03 2
405 . 39 ARG HG3 H 1.47 0.03 2
406 . 39 ARG HD2 H 3.39 0.03 2
407 . 39 ARG HD3 H 3.27 0.03 2
408 . 39 ARG HE H 7.82 0.03 1
409 . 39 ARG CA C 52.00 0.30 1
410 . 39 ARG CB C 31.60 0.30 1
411 . 39 ARG CG C 26.30 0.30 1
412 . 39 ARG CD C 43.10 0.30 1
413 . 39 ARG N N 119.18 0.40 1
414 . 39 ARG NE N 110.80 0.40 1
415 . 40 PRO HA H 4.32 0.03 1
416 . 40 PRO HB2 H 2.35 0.03 2
417 . 40 PRO HB3 H 1.89 0.03 2
418 . 40 PRO HG2 H 1.89 0.03 1
419 . 40 PRO HG3 H 1.89 0.03 1
420 . 40 PRO HD2 H 3.69 0.03 2
421 . 40 PRO HD3 H 3.36 0.03 2
422 . 40 PRO C C 176.42 0.10 1
423 . 40 PRO CA C 64.50 0.30 1
424 . 40 PRO CB C 32.20 0.30 1
425 . 40 PRO CG C 26.90 0.30 1
426 . 40 PRO CD C 14.50 0.30 1
427 . 41 ASP H H 8.47 0.03 1
428 . 41 ASP HA H 4.55 0.03 1
429 . 41 ASP HB2 H 2.69 0.03 1
430 . 41 ASP HB3 H 2.69 0.03 1
431 . 41 ASP C C 174.29 0.10 1
432 . 41 ASP CA C 53.80 0.30 1
433 . 41 ASP CB C 39.90 0.30 1
434 . 41 ASP N N 114.93 0.40 1
435 . 42 ASP H H 7.73 0.03 1
436 . 42 ASP HA H 4.84 0.03 1
437 . 42 ASP HB2 H 2.41 0.03 1
438 . 42 ASP HB3 H 3.25 0.03 1
439 . 42 ASP C C 176.25 0.10 1
440 . 42 ASP CA C 53.00 0.30 1
441 . 42 ASP CB C 44.50 0.30 1
442 . 42 ASP N N 121.98 0.40 1
443 . 43 ASP H H 8.48 0.03 1
444 . 43 ASP HA H 4.74 0.03 1
445 . 43 ASP HB2 H 2.95 0.03 1
446 . 43 ASP HB3 H 2.72 0.03 1
447 . 43 ASP C C 176.89 0.10 1
448 . 43 ASP CA C 54.50 0.30 1
449 . 43 ASP CB C 40.30 0.30 1
450 . 43 ASP N N 126.88 0.40 1
451 . 44 GLY H H 9.47 0.03 1
452 . 44 GLY HA2 H 4.46 0.03 2
453 . 44 GLY HA3 H 3.50 0.03 2
454 . 44 GLY C C 172.30 0.10 1
455 . 44 GLY CA C 44.80 0.30 1
456 . 44 GLY N N 107.28 0.40 1
457 . 45 ILE H H 9.09 0.03 1
458 . 45 ILE HA H 4.87 0.03 1
459 . 45 ILE HB H 2.39 0.03 1
460 . 45 ILE HG12 H 1.89 0.03 2
461 . 45 ILE HG13 H 1.16 0.03 2
462 . 45 ILE HG2 H 0.91 0.03 1
463 . 45 ILE HD1 H 0.44 0.03 1
464 . 45 ILE C C 174.74 0.10 1
465 . 45 ILE CA C 57.20 0.30 1
466 . 45 ILE CB C 35.90 0.30 1
467 . 45 ILE CG1 C 25.80 0.30 1
468 . 45 ILE CG2 C 18.60 0.30 1
469 . 45 ILE CD1 C 44.30 0.30 1
470 . 45 ILE N N 119.85 0.40 1
471 . 46 PHE H H 9.18 0.03 1
472 . 46 PHE HA H 5.23 0.03 1
473 . 46 PHE HB2 H 2.80 0.03 2
474 . 46 PHE HB3 H 2.69 0.03 2
475 . 46 PHE HD1 H 6.98 0.03 1
476 . 46 PHE HD2 H 6.98 0.03 1
477 . 46 PHE HE1 H 7.12 0.03 1
478 . 46 PHE HE2 H 7.12 0.03 1
479 . 46 PHE HZ H 7.14 0.03 1
480 . 46 PHE C C 177.68 0.10 1
481 . 46 PHE CA C 56.40 0.30 1
482 . 46 PHE CB C 42.50 0.30 1
483 . 46 PHE CD1 C 131.90 0.30 1
484 . 46 PHE CD2 C 131.90 0.30 1
485 . 46 PHE CE1 C 130.00 0.30 1
486 . 46 PHE CE2 C 130.00 0.30 1
487 . 46 PHE CZ C 130.00 0.30 1
488 . 46 PHE N N 124.13 0.40 1
489 . 47 VAL H H 9.51 0.03 1
490 . 47 VAL HA H 4.22 0.03 1
491 . 47 VAL HB H 2.07 0.03 1
492 . 47 VAL HG1 H 0.43 0.03 1
493 . 47 VAL HG2 H 0.56 0.03 1
494 . 47 VAL C C 176.04 0.10 1
495 . 47 VAL CA C 63.40 0.30 1
496 . 47 VAL CB C 31.30 0.30 1
497 . 47 VAL CG1 C 57.50 0.30 1
498 . 47 VAL CG2 C 57.20 0.30 1
499 . 47 VAL N N 126.31 0.40 1
500 . 48 THR H H 9.28 0.03 1
501 . 48 THR HA H 4.83 0.03 1
502 . 48 THR HB H 4.07 0.03 1
503 . 48 THR HG2 H 1.13 0.03 1
504 . 48 THR C C 172.19 0.10 1
505 . 48 THR CA C 65.60 0.30 1
506 . 48 THR CB C 68.70 0.30 1
507 . 48 THR CG2 C 20.70 0.30 1
508 . 48 THR N N 127.60 0.40 1
509 . 49 ARG H H 7.60 0.03 1
510 . 49 ARG HA H 4.71 0.03 1
511 . 49 ARG HB2 H 1.81 0.03 2
512 . 49 ARG HB3 H 1.74 0.03 2
513 . 49 ARG HG2 H 1.80 0.03 2
514 . 49 ARG HG3 H 1.60 0.03 2
515 . 49 ARG HD2 H 3.46 0.03 2
516 . 49 ARG HD3 H 3.33 0.03 2
517 . 49 ARG HE H 8.97 0.03 1
518 . 49 ARG C C 176.10 0.10 1
519 . 49 ARG CA C 55.00 0.30 1
520 . 49 ARG CB C 35.90 0.30 1
521 . 49 ARG CG C 28.40 0.30 1
522 . 49 ARG CD C 44.20 0.30 1
523 . 49 ARG N N 119.53 0.40 1
524 . 49 ARG NE N 113.74 0.40 1
525 . 50 VAL H H 8.64 0.03 1
526 . 50 VAL HA H 4.41 0.03 1
527 . 50 VAL HB H 1.86 0.03 1
528 . 50 VAL HG1 H 0.87 0.03 1
529 . 50 VAL HG2 H 0.48 0.03 1
530 . 50 VAL C C 176.37 0.10 1
531 . 50 VAL CA C 61.20 0.30 1
532 . 50 VAL CB C 35.10 0.30 1
533 . 50 VAL CG1 C 57.80 0.30 1
534 . 50 VAL CG2 C 56.70 0.30 1
535 . 50 VAL N N 118.77 0.40 1
536 . 51 GLN H H 8.63 0.03 1
537 . 51 GLN HA H 4.73 0.03 1
538 . 51 GLN HB2 H 2.31 0.03 2
539 . 51 GLN HB3 H 2.18 0.03 2
540 . 51 GLN HG2 H 2.39 0.03 1
541 . 51 GLN HG3 H 2.39 0.03 1
542 . 51 GLN HE21 H 6.81 0.03 1
543 . 51 GLN HE22 H 7.29 0.03 1
544 . 51 GLN CA C 54.40 0.30 1
545 . 51 GLN CB C 29.10 0.30 1
546 . 51 GLN CG C 32.60 0.30 1
547 . 51 GLN N N 129.09 0.40 1
548 . 51 GLN NE2 N 110.86 0.40 1
549 . 52 PRO HA H 4.46 0.03 1
550 . 52 PRO HB2 H 2.43 0.03 2
551 . 52 PRO HB3 H 2.06 0.03 2
552 . 52 PRO HG2 H 2.18 0.03 2
553 . 52 PRO HG3 H 2.15 0.03 2
554 . 52 PRO HD2 H 4.23 0.03 2
555 . 52 PRO HD3 H 3.87 0.03 2
556 . 52 PRO C C 177.16 0.10 1
557 . 52 PRO CA C 64.60 0.30 1
558 . 52 PRO CB C 31.90 0.30 1
559 . 52 PRO CG C 27.50 0.30 1
560 . 52 PRO CD C 15.70 0.30 1
561 . 53 GLU H H 8.71 0.03 1
562 . 53 GLU HA H 4.37 0.03 1
563 . 53 GLU HB3 H 2.08 0.03 2
564 . 53 GLU HG2 H 2.23 0.03 1
565 . 53 GLU HG3 H 2.23 0.03 1
566 . 53 GLU C C 176.38 0.10 1
567 . 53 GLU CA C 56.60 0.30 1
568 . 53 GLU CB C 28.50 0.30 1
569 . 53 GLU CG C 36.40 0.30 1
570 . 53 GLU N N 115.68 0.40 1
571 . 54 GLY H H 7.70 0.03 1
572 . 54 GLY HA2 H 4.61 0.03 2
573 . 54 GLY HA3 H 4.06 0.03 2
574 . 54 GLY CA C 45.40 0.30 1
575 . 54 GLY N N 106.55 0.40 1
576 . 55 PRO HA H 4.40 0.03 1
577 . 55 PRO HB2 H 2.64 0.03 2
578 . 55 PRO HB3 H 2.27 0.03 2
579 . 55 PRO HG2 H 2.45 0.03 2
580 . 55 PRO HG3 H 2.11 0.03 2
581 . 55 PRO HD2 H 3.83 0.03 2
582 . 55 PRO HD3 H 3.46 0.03 2
583 . 55 PRO C C 178.15 0.10 1
584 . 55 PRO CA C 65.10 0.30 1
585 . 55 PRO CB C 32.90 0.30 1
586 . 55 PRO CG C 27.60 0.30 1
587 . 55 PRO CD C 14.00 0.30 1
588 . 56 ALA H H 8.40 0.03 1
589 . 56 ALA HA H 4.62 0.03 1
590 . 56 ALA HB H 1.59 0.03 1
591 . 56 ALA C C 178.01 0.10 1
592 . 56 ALA CA C 51.50 0.30 1
593 . 56 ALA CB C 20.20 0.30 1
594 . 56 ALA N N 119.56 0.40 1
595 . 57 SER H H 7.72 0.03 1
596 . 57 SER HA H 3.95 0.03 1
597 . 57 SER HB2 H 4.07 0.03 1
598 . 57 SER HB3 H 4.16 0.03 1
599 . 57 SER C C 174.03 0.10 1
600 . 57 SER CA C 61.40 0.30 1
601 . 57 SER CB C 63.50 0.30 1
602 . 57 SER N N 115.98 0.40 1
603 . 58 LYS H H 8.64 0.03 1
604 . 58 LYS HA H 4.38 0.03 1
605 . 58 LYS HB2 H 2.04 0.03 2
606 . 58 LYS HB3 H 1.82 0.03 2
607 . 58 LYS HG2 H 1.50 0.03 2
608 . 58 LYS HG3 H 1.43 0.03 2
609 . 58 LYS HD2 H 1.70 0.03 2
610 . 58 LYS HD3 H 1.67 0.03 2
611 . 58 LYS HE2 H 3.00 0.03 1
612 . 58 LYS HE3 H 3.00 0.03 1
613 . 58 LYS C C 176.39 0.10 1
614 . 58 LYS CA C 56.70 0.30 1
615 . 58 LYS CB C 31.90 0.30 1
616 . 58 LYS CG C 25.10 0.30 1
617 . 58 LYS CD C 28.60 0.30 1
618 . 58 LYS CE C 41.90 0.30 1
619 . 58 LYS N N 118.79 0.40 1
620 . 59 LEU H H 7.61 0.03 1
621 . 59 LEU HA H 4.47 0.03 1
622 . 59 LEU HB2 H 1.44 0.03 1
623 . 59 LEU HB3 H 1.32 0.03 1
624 . 59 LEU HG H 1.57 0.03 1
625 . 59 LEU HD1 H 1.07 0.03 1
626 . 59 LEU HD2 H 0.89 0.03 1
627 . 59 LEU C C 175.97 0.10 1
628 . 59 LEU CA C 55.60 0.30 1
629 . 59 LEU CB C 46.00 0.30 1
630 . 59 LEU CG C 26.70 0.30 1
631 . 59 LEU CD1 C 62.50 0.30 1
632 . 59 LEU CD2 C 58.40 0.30 1
633 . 59 LEU N N 118.38 0.40 1
634 . 60 LEU H H 7.66 0.03 1
635 . 60 LEU HA H 4.46 0.03 1
636 . 60 LEU HB2 H 1.28 0.03 1
637 . 60 LEU HB3 H 1.03 0.03 1
638 . 60 LEU HG H 1.21 0.03 1
639 . 60 LEU HD1 H -0.03 0.03 1
640 . 60 LEU HD2 H 0.58 0.03 1
641 . 60 LEU C C 174.60 0.10 1
642 . 60 LEU CA C 52.30 0.30 1
643 . 60 LEU CB C 45.60 0.30 1
644 . 60 LEU CG C 26.80 0.30 1
645 . 60 LEU CD1 C 62.30 0.30 1
646 . 60 LEU CD2 C 60.10 0.30 1
647 . 60 LEU N N 116.50 0.40 1
648 . 61 GLN H H 8.80 0.03 1
649 . 61 GLN HA H 4.67 0.03 1
650 . 61 GLN HB2 H 1.90 0.03 2
651 . 61 GLN HB3 H 1.68 0.03 2
652 . 61 GLN HG2 H 2.24 0.03 2
653 . 61 GLN HG3 H 2.04 0.03 2
654 . 61 GLN HE21 H 6.74 0.03 1
655 . 61 GLN HE22 H 7.36 0.03 1
656 . 61 GLN CA C 52.20 0.30 1
657 . 61 GLN CB C 30.30 0.30 1
658 . 61 GLN CG C 32.60 0.30 1
659 . 61 GLN N N 118.84 0.40 1
660 . 61 GLN NE2 N 110.86 0.40 1
661 . 62 PRO HA H 3.74 0.03 1
662 . 62 PRO HB2 H 2.64 0.03 2
663 . 62 PRO HB3 H 1.84 0.03 2
664 . 62 PRO HG2 H 2.27 0.03 2
665 . 62 PRO HG3 H 1.88 0.03 2
666 . 62 PRO HD2 H 3.63 0.03 2
667 . 62 PRO HD3 H 3.55 0.03 2
668 . 62 PRO C C 177.37 0.10 1
669 . 62 PRO CA C 63.40 0.30 1
670 . 62 PRO CB C 31.40 0.30 1
671 . 62 PRO CG C 28.50 0.30 1
672 . 62 PRO CD C 14.80 0.30 1
673 . 63 GLY H H 8.66 0.03 1
674 . 63 GLY HA2 H 3.70 0.03 2
675 . 63 GLY HA3 H 1.93 0.03 2
676 . 63 GLY C C 173.94 0.10 1
677 . 63 GLY CA C 43.70 0.30 1
678 . 63 GLY N N 116.95 0.40 1
679 . 64 ASP H H 7.59 0.03 1
680 . 64 ASP HA H 4.42 0.03 1
681 . 64 ASP HB2 H 2.43 0.03 2
682 . 64 ASP HB3 H 2.07 0.03 2
683 . 64 ASP C C 174.24 0.10 1
684 . 64 ASP CA C 55.50 0.30 1
685 . 64 ASP CB C 41.40 0.30 1
686 . 64 ASP N N 123.20 0.40 1
687 . 65 LYS H H 8.32 0.03 1
688 . 65 LYS HA H 4.38 0.03 1
689 . 65 LYS HB2 H 1.54 0.03 2
690 . 65 LYS HB3 H 1.24 0.03 2
691 . 65 LYS HG2 H 0.56 0.03 2
692 . 65 LYS HG3 H 0.25 0.03 2
693 . 65 LYS HD2 H 1.41 0.03 2
694 . 65 LYS HD3 H 1.31 0.03 2
695 . 65 LYS HE2 H 2.72 0.03 2
696 . 65 LYS HE3 H 2.65 0.03 2
697 . 65 LYS C C 176.57 0.10 1
698 . 65 LYS CA C 54.40 0.30 1
699 . 65 LYS CB C 34.80 0.30 1
700 . 65 LYS CG C 24.80 0.30 1
701 . 65 LYS CD C 29.80 0.30 1
702 . 65 LYS CE C 41.90 0.30 1
703 . 65 LYS N N 125.07 0.40 1
704 . 66 ILE H H 8.63 0.03 1
705 . 66 ILE HA H 4.03 0.03 1
706 . 66 ILE HB H 1.56 0.03 1
707 . 66 ILE HG12 H 0.54 0.03 1
708 . 66 ILE HG13 H 0.54 0.03 1
709 . 66 ILE HG2 H 0.31 0.03 1
710 . 66 ILE HD1 H 0.73 0.03 1
711 . 66 ILE C C 174.96 0.10 1
712 . 66 ILE CA C 62.20 0.30 1
713 . 66 ILE CB C 38.70 0.30 1
714 . 66 ILE CG1 C 27.00 0.30 1
715 . 66 ILE CG2 C 18.40 0.30 1
716 . 66 ILE CD1 C 13.80 0.30 1
717 . 66 ILE N N 125.94 0.40 1
718 . 67 ILE H H 8.84 0.03 1
719 . 67 ILE HA H 4.46 0.03 1
720 . 67 ILE HB H 1.93 0.03 1
721 . 67 ILE HG12 H 1.15 0.03 2
722 . 67 ILE HG13 H 0.99 0.03 2
723 . 67 ILE HG2 H 0.80 0.03 1
724 . 67 ILE HD1 H 0.66 0.03 1
725 . 67 ILE C C 177.60 0.10 1
726 . 67 ILE CA C 61.20 0.30 1
727 . 67 ILE CB C 38.70 0.30 1
728 . 67 ILE CG1 C 26.60 0.30 1
729 . 67 ILE CG2 C 18.00 0.30 1
730 . 67 ILE CD1 C 48.30 0.30 1
731 . 67 ILE N N 120.95 0.40 1
732 . 68 GLN H H 7.87 0.03 1
733 . 68 GLN HA H 5.12 0.03 1
734 . 68 GLN HB2 H 1.98 0.03 2
735 . 68 GLN HB3 H 1.75 0.03 2
736 . 68 GLN HG2 H 2.00 0.03 1
737 . 68 GLN HG3 H 2.00 0.03 1
738 . 68 GLN HE21 H 6.83 0.03 1
739 . 68 GLN HE22 H 7.45 0.03 1
740 . 68 GLN C C 172.96 0.10 1
741 . 68 GLN CA C 55.30 0.30 1
742 . 68 GLN CB C 34.10 0.30 1
743 . 68 GLN CG C 34.70 0.30 1
744 . 68 GLN N N 124.51 0.40 1
745 . 68 GLN NE2 N 111.47 0.40 1
746 . 69 ALA H H 8.57 0.03 1
747 . 69 ALA HA H 5.11 0.03 1
748 . 69 ALA HB H 0.84 0.03 1
749 . 69 ALA C C 175.14 0.10 1
750 . 69 ALA CA C 51.10 0.30 1
751 . 69 ALA CB C 22.40 0.30 1
752 . 69 ALA N N 124.99 0.40 1
753 . 70 ASN H H 9.47 0.03 1
754 . 70 ASN HA H 4.35 0.03 1
755 . 70 ASN HB2 H 3.01 0.03 1
756 . 70 ASN HB3 H 1.89 0.03 1
757 . 70 ASN HD21 H 5.78 0.03 1
758 . 70 ASN HD22 H 6.77 0.03 1
759 . 70 ASN CA C 53.30 0.30 1
760 . 70 ASN CB C 36.40 0.30 1
761 . 70 ASN N N 124.35 0.40 1
762 . 70 ASN ND2 N 108.00 0.40 1
763 . 71 GLY H H 8.42 0.03 1
764 . 71 GLY HA2 H 4.03 0.03 2
765 . 71 GLY HA3 H 3.46 0.03 2
766 . 71 GLY C C 174.02 0.10 1
767 . 71 GLY CA C 45.30 0.30 1
768 . 71 GLY N N 102.20 0.40 1
769 . 72 TYR H H 8.48 0.03 1
770 . 72 TYR HA H 4.50 0.03 1
771 . 72 TYR HB2 H 3.54 0.03 2
772 . 72 TYR HB3 H 3.08 0.03 2
773 . 72 TYR HD1 H 7.43 0.03 1
774 . 72 TYR HD2 H 7.43 0.03 1
775 . 72 TYR HE1 H 6.98 0.03 1
776 . 72 TYR HE2 H 6.98 0.03 1
777 . 72 TYR C C 175.98 0.10 1
778 . 72 TYR CA C 57.80 0.30 1
779 . 72 TYR CB C 38.80 0.30 1
780 . 72 TYR CD1 C 133.98 0.30 1
781 . 72 TYR CD2 C 133.98 0.30 1
782 . 72 TYR CE1 C 154.10 0.30 1
783 . 72 TYR CE2 C 154.10 0.30 1
784 . 72 TYR N N 121.20 0.40 1
785 . 73 SER H H 8.94 0.03 1
786 . 73 SER HA H 4.53 0.03 1
787 . 73 SER HB2 H 4.11 0.03 2
788 . 73 SER HB3 H 3.93 0.03 2
789 . 73 SER C C 176.22 0.10 1
790 . 73 SER CA C 58.80 0.30 1
791 . 73 SER CB C 63.40 0.30 1
792 . 73 SER N N 117.62 0.40 1
793 . 74 PHE H H 8.52 0.03 1
794 . 74 PHE HA H 4.78 0.03 1
795 . 74 PHE HB2 H 3.39 0.03 2
796 . 74 PHE HB3 H 2.49 0.03 2
797 . 74 PHE HD1 H 7.14 0.03 1
798 . 74 PHE HD2 H 7.14 0.03 1
799 . 74 PHE HE1 H 7.13 0.03 1
800 . 74 PHE HE2 H 7.13 0.03 1
801 . 74 PHE HZ H 7.13 0.03 1
802 . 74 PHE C C 174.99 0.10 1
803 . 74 PHE CA C 55.60 0.30 1
804 . 74 PHE CB C 38.20 0.30 1
805 . 74 PHE CD1 C 130.38 0.30 1
806 . 74 PHE CD2 C 130.38 0.30 1
807 . 74 PHE CE1 C 130.20 0.30 1
808 . 74 PHE CE2 C 130.20 0.30 1
809 . 74 PHE CZ C 130.20 0.30 1
810 . 74 PHE N N 129.19 0.40 1
811 . 75 ILE H H 8.15 0.03 1
812 . 75 ILE HA H 4.14 0.03 1
813 . 75 ILE HB H 1.80 0.03 1
814 . 75 ILE HG12 H 1.63 0.03 2
815 . 75 ILE HG13 H 1.39 0.03 2
816 . 75 ILE HG2 H 0.92 0.03 1
817 . 75 ILE HD1 H 0.88 0.03 1
818 . 75 ILE C C 175.99 0.10 1
819 . 75 ILE CA C 61.10 0.30 1
820 . 75 ILE CB C 36.90 0.30 1
821 . 75 ILE CG1 C 27.40 0.30 1
822 . 75 ILE CG2 C 17.20 0.30 1
823 . 75 ILE CD1 C 47.30 0.30 1
824 . 75 ILE N N 123.16 0.40 1
825 . 76 ASN H H 9.09 0.03 1
826 . 76 ASN HA H 4.28 0.03 1
827 . 76 ASN HB2 H 2.80 0.03 1
828 . 76 ASN HB3 H 3.07 0.03 1
829 . 76 ASN HD21 H 6.81 0.03 1
830 . 76 ASN HD22 H 7.62 0.03 1
831 . 76 ASN C C 173.47 0.10 1
832 . 76 ASN CA C 54.00 0.30 1
833 . 76 ASN CB C 37.10 0.30 1
834 . 76 ASN N N 123.55 0.40 1
835 . 76 ASN ND2 N 112.43 0.40 1
836 . 77 ILE H H 7.62 0.03 1
837 . 77 ILE HA H 4.59 0.03 1
838 . 77 ILE HB H 1.44 0.03 1
839 . 77 ILE HG12 H 1.34 0.03 2
840 . 77 ILE HG13 H 1.05 0.03 2
841 . 77 ILE HG2 H 0.60 0.03 1
842 . 77 ILE HD1 H 0.16 0.03 1
843 . 77 ILE C C 175.31 0.10 1
844 . 77 ILE CA C 60.00 0.30 1
845 . 77 ILE CB C 42.00 0.30 1
846 . 77 ILE CG1 C 28.00 0.30 1
847 . 77 ILE CG2 C 16.80 0.30 1
848 . 77 ILE CD1 C 13.90 0.30 1
849 . 77 ILE N N 115.62 0.40 1
850 . 78 GLU H H 8.54 0.03 1
851 . 78 GLU HA H 4.50 0.03 1
852 . 78 GLU HB2 H 1.91 0.03 1
853 . 78 GLU HB3 H 2.32 0.03 1
854 . 78 GLU HG2 H 2.42 0.03 1
855 . 78 GLU HG3 H 2.42 0.03 1
856 . 78 GLU C C 177.09 0.10 1
857 . 78 GLU CA C 56.10 0.30 1
858 . 78 GLU CB C 31.40 0.30 1
859 . 78 GLU CG C 36.50 0.30 1
860 . 78 GLU N N 125.20 0.40 1
861 . 79 HIS H H 9.91 0.03 1
862 . 79 HIS HA H 3.67 0.03 1
863 . 79 HIS HB2 H 3.76 0.03 2
864 . 79 HIS HB3 H 3.07 0.03 2
865 . 79 HIS HD2 H 6.70 0.03 1
866 . 79 HIS HE1 H 7.77 0.03 1
867 . 79 HIS C C 177.03 0.10 1
868 . 79 HIS CA C 61.20 0.30 1
869 . 79 HIS CB C 29.10 0.30 1
870 . 79 HIS CD2 C 126.45 0.30 1
871 . 79 HIS CE1 C 136.70 0.30 1
872 . 79 HIS N N 123.99 0.40 1
873 . 80 GLY H H 8.98 0.03 1
874 . 80 GLY HA2 H 3.94 0.03 2
875 . 80 GLY HA3 H 3.88 0.03 2
876 . 80 GLY C C 176.89 0.10 1
877 . 80 GLY CA C 45.20 0.30 1
878 . 80 GLY N N 102.70 0.40 1
879 . 81 GLN H H 6.97 0.03 1
880 . 81 GLN HA H 4.12 0.03 1
881 . 81 GLN HB2 H 2.15 0.03 2
882 . 81 GLN HB3 H 1.90 0.03 2
883 . 81 GLN HG2 H 2.32 0.03 1
884 . 81 GLN HG3 H 2.32 0.03 1
885 . 81 GLN HE21 H 6.63 0.03 1
886 . 81 GLN HE22 H 7.01 0.03 1
887 . 81 GLN C C 177.08 0.10 1
888 . 81 GLN CA C 57.70 0.30 1
889 . 81 GLN CB C 28.10 0.30 1
890 . 81 GLN CG C 33.10 0.30 1
891 . 81 GLN N N 121.62 0.40 1
892 . 81 GLN NE2 N 110.85 0.40 1
893 . 82 ALA H H 7.63 0.03 1
894 . 82 ALA HA H 3.40 0.03 1
895 . 82 ALA HB H 0.98 0.03 1
896 . 82 ALA C C 178.62 0.10 1
897 . 82 ALA CA C 54.40 0.30 1
898 . 82 ALA CB C 18.10 0.30 1
899 . 82 ALA N N 122.27 0.40 1
900 . 83 VAL H H 7.98 0.03 1
901 . 83 VAL HA H 3.11 0.03 1
902 . 83 VAL HB H 1.98 0.03 1
903 . 83 VAL HG1 H 0.82 0.03 1
904 . 83 VAL HG2 H 0.76 0.03 1
905 . 83 VAL C C 177.01 0.10 1
906 . 83 VAL CA C 66.80 0.30 1
907 . 83 VAL CB C 32.30 0.30 1
908 . 83 VAL CG1 C 57.70 0.30 1
909 . 83 VAL CG2 C 60.40 0.30 1
910 . 83 VAL N N 115.62 0.40 1
911 . 84 SER H H 7.86 0.03 1
912 . 84 SER HA H 3.94 0.03 1
913 . 84 SER HB2 H 3.83 0.03 2
914 . 84 SER HB3 H 3.77 0.03 2
915 . 84 SER C C 177.56 0.10 1
916 . 84 SER CA C 61.60 0.30 1
917 . 84 SER CB C 62.40 0.30 1
918 . 84 SER N N 112.47 0.40 1
919 . 85 LEU H H 7.92 0.03 1
920 . 85 LEU HA H 3.39 0.03 1
921 . 85 LEU HB2 H 1.65 0.03 1
922 . 85 LEU HB3 H 0.86 0.03 1
923 . 85 LEU HG H 1.40 0.03 1
924 . 85 LEU HD1 H 0.45 0.03 1
925 . 85 LEU HD2 H 0.20 0.03 1
926 . 85 LEU C C 177.14 0.10 1
927 . 85 LEU CA C 57.80 0.30 1
928 . 85 LEU CB C 42.00 0.30 1
929 . 85 LEU CG C 26.80 0.30 1
930 . 85 LEU CD1 C 62.00 0.30 1
931 . 85 LEU CD2 C 57.80 0.30 1
932 . 85 LEU N N 121.57 0.40 1
933 . 86 LEU H H 7.65 0.03 1
934 . 86 LEU HA H 3.81 0.03 1
935 . 86 LEU HB2 H 1.90 0.03 1
936 . 86 LEU HB3 H 1.17 0.03 1
937 . 86 LEU HG H 2.13 0.03 1
938 . 86 LEU HD1 H 0.89 0.03 1
939 . 86 LEU HD2 H 0.88 0.03 1
940 . 86 LEU C C 179.56 0.10 1
941 . 86 LEU CA C 58.00 0.30 1
942 . 86 LEU CB C 40.60 0.30 1
943 . 86 LEU CG C 27.40 0.30 1
944 . 86 LEU CD1 C 62.60 0.30 1
945 . 86 LEU CD2 C 58.40 0.30 1
946 . 86 LEU N N 114.85 0.40 1
947 . 87 LYS H H 8.42 0.03 1
948 . 87 LYS HA H 4.14 0.03 1
949 . 87 LYS HB2 H 1.87 0.03 1
950 . 87 LYS HB3 H 1.77 0.03 1
951 . 87 LYS HG2 H 1.64 0.03 2
952 . 87 LYS HG3 H 1.48 0.03 2
953 . 87 LYS HD2 H 1.64 0.03 1
954 . 87 LYS HD3 H 1.64 0.03 1
955 . 87 LYS HE2 H 2.92 0.03 1
956 . 87 LYS HE3 H 2.92 0.03 1
957 . 87 LYS C C 178.08 0.10 1
958 . 87 LYS CA C 58.90 0.30 1
959 . 87 LYS CB C 32.60 0.30 1
960 . 87 LYS CG C 25.90 0.30 1
961 . 87 LYS CD C 29.10 0.30 1
962 . 87 LYS CE C 41.60 0.30 1
963 . 87 LYS N N 115.79 0.40 1
964 . 88 THR H H 7.50 0.03 1
965 . 88 THR HA H 4.06 0.03 1
966 . 88 THR HB H 4.15 0.03 1
967 . 88 THR HG2 H 1.20 0.03 1
968 . 88 THR C C 176.23 0.10 1
969 . 88 THR CA C 64.00 0.30 1
970 . 88 THR CB C 69.30 0.30 1
971 . 88 THR CG2 C 21.20 0.30 1
972 . 88 THR N N 112.15 0.40 1
973 . 89 PHE H H 7.23 0.03 1
974 . 89 PHE HA H 4.83 0.03 1
975 . 89 PHE HB2 H 3.24 0.03 2
976 . 89 PHE HB3 H 2.75 0.03 2
977 . 89 PHE HD1 H 7.26 0.03 1
978 . 89 PHE HD2 H 7.26 0.03 1
979 . 89 PHE HE1 H 7.16 0.03 1
980 . 89 PHE HE2 H 7.16 0.03 1
981 . 89 PHE HZ H 7.13 0.03 1
982 . 89 PHE C C 175.83 0.10 1
983 . 89 PHE CA C 55.70 0.30 1
984 . 89 PHE CB C 39.10 0.30 1
985 . 89 PHE CD1 C 131.38 0.30 1
986 . 89 PHE CD2 C 131.38 0.30 1
987 . 89 PHE CE1 C 130.60 0.30 1
988 . 89 PHE CE2 C 130.60 0.30 1
989 . 89 PHE CZ C 130.60 0.30 1
990 . 89 PHE N N 121.17 0.40 1
991 . 90 GLN H H 8.80 0.03 1
992 . 90 GLN HA H 4.49 0.03 1
993 . 90 GLN HB2 H 2.17 0.03 2
994 . 90 GLN HB3 H 2.00 0.03 2
995 . 90 GLN HG2 H 2.48 0.03 1
996 . 90 GLN HG3 H 2.48 0.03 1
997 . 90 GLN HE21 H 6.91 0.03 1
998 . 90 GLN HE22 H 7.47 0.03 1
999 . 90 GLN C C 175.84 0.10 1
1000 . 90 GLN CA C 55.00 0.30 1
1001 . 90 GLN CB C 31.00 0.30 1
1002 . 90 GLN CG C 33.70 0.30 1
1003 . 90 GLN N N 119.97 0.40 1
1004 . 90 GLN NE2 N 112.92 0.40 1
1005 . 91 ASN H H 8.97 0.03 1
1006 . 91 ASN HA H 4.34 0.03 1
1007 . 91 ASN HB2 H 3.16 0.03 2
1008 . 91 ASN HB3 H 2.98 0.03 2
1009 . 91 ASN HD21 H 7.00 0.03 1
1010 . 91 ASN HD22 H 7.76 0.03 1
1011 . 91 ASN C C 173.88 0.10 1
1012 . 91 ASN CA C 56.90 0.30 1
1013 . 91 ASN CB C 38.10 0.30 1
1014 . 91 ASN N N 115.53 0.40 1
1015 . 91 ASN ND2 N 113.65 0.40 1
1016 . 92 THR H H 8.31 0.03 1
1017 . 92 THR HA H 4.62 0.03 1
1018 . 92 THR HB H 3.85 0.03 1
1019 . 92 THR HG2 H 1.01 0.03 1
1020 . 92 THR C C 173.86 0.10 1
1021 . 92 THR CA C 62.40 0.30 1
1022 . 92 THR CB C 69.70 0.30 1
1023 . 92 THR CG2 C 22.00 0.30 1
1024 . 92 THR N N 117.63 0.40 1
1025 . 93 VAL H H 9.10 0.03 1
1026 . 93 VAL HA H 4.27 0.03 1
1027 . 93 VAL HB H 1.97 0.03 1
1028 . 93 VAL HG1 H 0.72 0.03 1
1029 . 93 VAL HG2 H 0.97 0.03 1
1030 . 93 VAL C C 173.57 0.10 1
1031 . 93 VAL CA C 60.80 0.30 1
1032 . 93 VAL CB C 34.10 0.30 1
1033 . 93 VAL CG1 C 57.40 0.30 1
1034 . 93 VAL CG2 C 59.40 0.30 1
1035 . 93 VAL N N 127.71 0.40 1
1036 . 94 GLU H H 8.70 0.03 1
1037 . 94 GLU HA H 4.89 0.03 1
1038 . 94 GLU HB3 H 1.81 0.03 2
1039 . 94 GLU HG2 H 2.00 0.03 2
1040 . 94 GLU HG3 H 1.83 0.03 2
1041 . 94 GLU C C 175.42 0.10 1
1042 . 94 GLU CA C 54.90 0.30 1
1043 . 94 GLU CB C 30.80 0.30 1
1044 . 94 GLU CG C 37.10 0.30 1
1045 . 94 GLU N N 127.93 0.40 1
1046 . 95 LEU H H 9.42 0.03 1
1047 . 95 LEU HA H 5.11 0.03 1
1048 . 95 LEU HB2 H 1.62 0.03 1
1049 . 95 LEU HB3 H 1.15 0.03 1
1050 . 95 LEU HG H 1.52 0.03 1
1051 . 95 LEU HD1 H 0.69 0.03 1
1052 . 95 LEU HD2 H 0.70 0.03 1
1053 . 95 LEU C C 175.66 0.10 1
1054 . 95 LEU CA C 53.40 0.30 1
1055 . 95 LEU CB C 44.80 0.30 1
1056 . 95 LEU CG C 26.90 0.30 1
1057 . 95 LEU CD1 C 63.30 0.30 1
1058 . 95 LEU CD2 C 61.20 0.30 1
1059 . 95 LEU N N 128.29 0.40 1
1060 . 96 ILE H H 8.35 0.03 1
1061 . 96 ILE HA H 4.79 0.03 1
1062 . 96 ILE HB H 1.59 0.03 1
1063 . 96 ILE HG12 H 1.39 0.03 2
1064 . 96 ILE HG13 H 0.97 0.03 2
1065 . 96 ILE HG2 H 0.68 0.03 1
1066 . 96 ILE HD1 H 0.65 0.03 1
1067 . 96 ILE C C 175.80 0.10 1
1068 . 96 ILE CA C 60.80 0.30 1
1069 . 96 ILE CB C 37.60 0.30 1
1070 . 96 ILE CG1 C 26.90 0.30 1
1071 . 96 ILE CG2 C 17.40 0.30 1
1072 . 96 ILE CD1 C 47.70 0.30 1
1073 . 96 ILE N N 120.78 0.40 1
1074 . 97 ILE H H 9.06 0.03 1
1075 . 97 ILE HA H 5.51 0.03 1
1076 . 97 ILE HB H 1.57 0.03 1
1077 . 97 ILE HG12 H 1.25 0.03 2
1078 . 97 ILE HG13 H 0.92 0.03 2
1079 . 97 ILE HG2 H 0.56 0.03 1
1080 . 97 ILE HD1 H 0.56 0.03 1
1081 . 97 ILE C C 174.80 0.10 1
1082 . 97 ILE CA C 56.70 0.30 1
1083 . 97 ILE CB C 42.10 0.30 1
1084 . 97 ILE CG1 C 26.50 0.30 1
1085 . 97 ILE CG2 C 19.50 0.30 1
1086 . 97 ILE CD1 C 15.20 0.30 1
1087 . 97 ILE N N 122.76 0.40 1
1088 . 98 VAL H H 9.04 0.03 1
1089 . 98 VAL HA H 4.85 0.03 1
1090 . 98 VAL HB H 1.76 0.03 1
1091 . 98 VAL HG1 H 0.83 0.03 1
1092 . 98 VAL HG2 H 0.89 0.03 1
1093 . 98 VAL C C 175.03 0.10 1
1094 . 98 VAL CA C 61.10 0.30 1
1095 . 98 VAL CB C 34.20 0.30 1
1096 . 98 VAL CG1 C 57.50 0.30 1
1097 . 98 VAL CG2 C 57.80 0.30 1
1098 . 98 VAL N N 119.61 0.40 1
1099 . 99 ARG H H 8.93 0.03 1
1100 . 99 ARG HA H 4.67 0.03 1
1101 . 99 ARG HB2 H 1.59 0.03 2
1102 . 99 ARG HB3 H 1.51 0.03 2
1103 . 99 ARG HG2 H 1.48 0.03 1
1104 . 99 ARG HG3 H 1.48 0.03 1
1105 . 99 ARG HD2 H 3.06 0.03 2
1106 . 99 ARG HD3 H 2.75 0.03 2
1107 . 99 ARG C C 174.67 0.10 1
1108 . 99 ARG CA C 54.30 0.30 1
1109 . 99 ARG CB C 34.70 0.30 1
1110 . 99 ARG CG C 34.80 0.30 1
1111 . 99 ARG CD C 43.30 0.30 1
1112 . 99 ARG N N 131.30 0.40 1
1113 . 100 GLU H H 8.96 0.03 1
1114 . 100 GLU HA H 4.66 0.03 1
1115 . 100 GLU HB3 H 1.90 0.03 2
1116 . 100 GLU HG2 H 2.32 0.03 2
1117 . 100 GLU HG3 H 2.08 0.03 2
1118 . 100 GLU C C 176.12 0.10 1
1119 . 100 GLU CA C 56.10 0.30 1
1120 . 100 GLU CB C 30.50 0.30 1
1121 . 100 GLU CG C 36.90 0.30 1
1122 . 100 GLU N N 126.73 0.40 1
1123 . 101 VAL H H 8.48 0.03 1
1124 . 101 VAL HA H 4.22 0.03 1
1125 . 101 VAL HB H 2.03 0.03 1
1126 . 101 VAL HG1 H 0.87 0.03 1
1127 . 101 VAL HG2 H 0.82 0.03 1
1128 . 101 VAL C C 175.44 0.10 1
1129 . 101 VAL CA C 61.40 0.30 1
1130 . 101 VAL CB C 33.60 0.30 1
1131 . 101 VAL CG1 C 57.20 0.30 1
1132 . 101 VAL CG2 C 56.20 0.30 1
1133 . 101 VAL N N 122.36 0.40 1
1134 . 102 SER H H 8.43 0.03 1
1135 . 102 SER HA H 4.58 0.03 1
1136 . 102 SER HB2 H 3.84 0.03 1
1137 . 102 SER HB3 H 3.84 0.03 1
1138 . 102 SER C C 173.77 0.10 1
1139 . 102 SER CA C 57.90 0.30 1
1140 . 102 SER CB C 64.00 0.30 1
1141 . 102 SER N N 119.93 0.40 1
1142 . 103 SER H H 8.04 0.03 1
1143 . 103 SER HA H 4.25 0.03 1
1144 . 103 SER HB2 H 3.83 0.03 1
1145 . 103 SER HB3 H 3.83 0.03 1
1146 . 103 SER CA C 59.80 0.30 1
1147 . 103 SER CB C 64.60 0.30 1
1148 . 103 SER N N 123.57 0.40 1
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
_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 THR H H 8.17 0.03 1
2 . 1 THR HA H 4.29 0.03 1
3 . 1 THR HB H 4.19 0.03 1
4 . 1 THR HG2 H 1.16 0.03 1
5 . 2 GLY H H 8.40 0.03 1
6 . 2 GLY HA2 H 3.81 0.03 1
7 . 2 GLY HA3 H 3.81 0.03 1
8 . 3 TRP H H 7.94 0.03 1
9 . 3 TRP HA H 4.53 0.03 1
10 . 3 TRP HB2 H 3.00 0.03 1
11 . 3 TRP HB3 H 3.17 0.03 1
12 . 3 TRP HD1 H 7.05 0.03 1
13 . 3 TRP HE1 H 9.94 0.03 1
14 . 3 TRP HE3 H 7.46 0.03 1
15 . 3 TRP HZ2 H 7.33 0.03 1
16 . 3 TRP HZ3 H 6.92 0.03 1
17 . 3 TRP HH2 H 7.01 0.03 1
18 . 4 GLU H H 7.57 0.03 1
19 . 4 GLU HA H 5.03 0.03 1
20 . 4 GLU HB2 H 1.63 0.03 1
21 . 4 GLU HB3 H 1.63 0.03 1
22 . 4 GLU HG2 H 1.48 0.03 2
23 . 4 GLU HG3 H 1.06 0.03 2
24 . 5 THR H H 8.81 0.03 1
25 . 5 THR HA H 4.62 0.03 1
26 . 5 THR HB H 3.64 0.03 1
27 . 5 THR HG2 H 1.27 0.03 1
28 . 6 TRP H H 8.96 0.03 1
29 . 6 TRP HA H 4.14 0.03 1
30 . 6 TRP HB2 H 2.89 0.03 2
31 . 6 TRP HB3 H 3.40 0.03 2
32 . 6 TRP HD1 H 7.24 0.03 1
33 . 6 TRP HE1 H 7.48 0.03 1
34 . 6 TRP HE3 H 7.43 0.03 1
35 . 6 TRP HZ2 H 7.14 0.03 1
36 . 6 TRP HZ3 H 6.61 0.03 1
37 . 6 TRP HH2 H 6.76 0.03 1
38 . 7 VAL H H 8.85 0.03 1
39 . 7 VAL HA H 4.26 0.03 1
40 . 7 VAL HB H 2.13 0.03 1
41 . 7 VAL HG1 H 0.68 0.03 1
42 . 7 VAL HG2 H -0.02 0.03 1
stop_
save_