data_11081
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the human DDEF1 SH3 domain
;
_BMRB_accession_number 11081
_BMRB_flat_file_name bmr11081.str
_Entry_type original
_Submission_date 2009-12-14
_Accession_date 2009-12-14
_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 Kaieda Shuji . .
2 Matsui Chiyuki . .
3 Mimori-Kiyosue Yuko . .
4 Ikegami Takahisa . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 351
"13C chemical shifts" 279
"15N chemical shifts" 60
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-05-19 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
11082
;
Chemical shift assignments of the complex between the DDEF1 SH3 domain and the
APC SAMP1 motif
;
stop_
_Original_release_date 2011-05-19
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structural basis of the recognition of the SAMP motif of adenomatous polyposis coli by the Src-homology 3 domain.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 20509626
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Kaieda Shuji . .
2 Matsui Chiyuki . .
3 Mimori-Kiyosue Yuko . .
4 Ikegami Takahisa . .
stop_
_Journal_abbreviation Biochemistry
_Journal_name_full Biochemistry
_Journal_volume 49
_Journal_issue 25
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 5143
_Page_last 5153
_Year 2010
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'DDEF1 SH3'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'DDEF1 SH3' $DDEF1_SH3
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_DDEF1_SH3
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'DDEF1 SH3'
_Molecular_mass 7066.874
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 61
_Mol_residue_sequence
;
VRRVKTIYDCQADNDDELTF
IEGEVIIVTGEEDQEWWIGH
IEGQPERKGVFPVSFVHILS
D
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1069 VAL 2 1070 ARG 3 1071 ARG 4 1072 VAL 5 1073 LYS
6 1074 THR 7 1075 ILE 8 1076 TYR 9 1077 ASP 10 1078 CYS
11 1079 GLN 12 1080 ALA 13 1081 ASP 14 1082 ASN 15 1083 ASP
16 1084 ASP 17 1085 GLU 18 1086 LEU 19 1087 THR 20 1088 PHE
21 1089 ILE 22 1090 GLU 23 1091 GLY 24 1092 GLU 25 1093 VAL
26 1094 ILE 27 1095 ILE 28 1096 VAL 29 1097 THR 30 1098 GLY
31 1099 GLU 32 1100 GLU 33 1101 ASP 34 1102 GLN 35 1103 GLU
36 1104 TRP 37 1105 TRP 38 1106 ILE 39 1107 GLY 40 1108 HIS
41 1109 ILE 42 1110 GLU 43 1111 GLY 44 1112 GLN 45 1113 PRO
46 1114 GLU 47 1115 ARG 48 1116 LYS 49 1117 GLY 50 1118 VAL
51 1119 PHE 52 1120 PRO 53 1121 VAL 54 1122 SER 55 1123 PHE
56 1124 VAL 57 1125 HIS 58 1126 ILE 59 1127 LEU 60 1128 SER
61 1129 ASP
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-31
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
BMRB 11082 "DDEF1 SH3" 100.00 61 100.00 100.00 2.89e-35
BMRB 11153 "SH3 domain" 100.00 76 100.00 100.00 8.49e-36
PDB 2ED1 "Solution Structure Of The Sh3 Domain Of 130 Kda Phosphatidylinositol 4,5-Biphosphate-Dependent Arf1 Gtpase- Activating Protein" 100.00 76 100.00 100.00 8.49e-36
PDB 2RQT "Solution Structure Of The Human Ddef1 Sh3 Domain" 100.00 61 100.00 100.00 2.89e-35
PDB 2RQU "Solution Structure Of The Complex Between The Ddef1 Sh3 Domain And The Apc Samp1 Motif" 100.00 61 100.00 100.00 2.89e-35
DBJ BAA86563 "KIAA1249 protein [Homo sapiens]" 100.00 949 100.00 100.00 1.20e-35
DBJ BAC65759 "mKIAA1249 protein [Mus musculus]" 100.00 1079 100.00 100.00 1.68e-35
DBJ BAE27250 "unnamed protein product [Mus musculus]" 100.00 1087 100.00 100.00 1.99e-35
DBJ BAE34783 "unnamed protein product [Mus musculus]" 100.00 133 100.00 100.00 2.57e-36
EMBL CAD97831 "hypothetical protein [Homo sapiens]" 100.00 956 100.00 100.00 1.46e-35
GB AAB82338 "SrcSH3 binding protein [Mus musculus]" 100.00 494 100.00 100.00 6.85e-37
GB AAC98349 "ADP-ribosylation factor-directed GTPase activating protein isoform a [Mus musculus]" 100.00 1147 100.00 100.00 1.24e-35
GB AAC98350 "ADP-ribosylation factor-directed GTPase activating protein isoform b [Mus musculus]" 100.00 1090 100.00 100.00 1.86e-35
GB AAH02201 "Asap1 protein, partial [Mus musculus]" 100.00 430 100.00 100.00 6.58e-37
GB AAH48818 "Asap1 protein, partial [Mus musculus]" 100.00 1167 100.00 100.00 9.34e-36
REF NP_001037710 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 [Rattus norvegicus]" 100.00 1144 100.00 100.00 1.23e-35
REF NP_001234925 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2 [Homo sapiens]" 100.00 1122 100.00 100.00 1.72e-35
REF NP_001263390 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform b [Mus musculus]" 100.00 1087 100.00 100.00 1.86e-35
REF NP_001263391 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform c [Mus musculus]" 100.00 1124 100.00 100.00 1.57e-35
REF NP_001263392 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform d [Mus musculus]" 100.00 1112 100.00 100.00 1.75e-35
SP Q1AAU6 "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" 100.00 1144 100.00 100.00 1.23e-35
SP Q9QWY8 "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" 100.00 1147 100.00 100.00 1.24e-35
SP Q9ULH1 "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" 100.00 1129 100.00 100.00 1.58e-35
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$DDEF1_SH3 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
$DDEF1_SH3 'recombinant technology' . Escherichia coli . pET32a
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
$DDEF1_SH3 0.7 mM [U-15N]
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
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
$DDEF1_SH3 0.7 mM '[U-13C; U-15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
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
$DDEF1_SH3 0.7 mM '[U-13C; U-15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
D2O 100 % .
stop_
save_
save_sample_4
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$DDEF1_SH3 0.7 mM '[U-15% 13C; U-15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_xwinnmr
_Saveframe_category software
_Name xwinnmr
_Version 3.5
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version 3.115
loop_
_Vendor
_Address
_Electronic_address
'Goddard and Kneller' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_ARIA
_Saveframe_category software
_Name ARIA
_Version 2.2
loop_
_Vendor
_Address
_Electronic_address
'Rieping, Habeck, Bardiaux, Bernard, Malliavin, and Nilges' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 500
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 600
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_3D_HNCACB_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_2
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_2
save_
save_3D_HNCO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_2
save_
save_3D_HN(CA)CO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_Sample_label $sample_2
save_
save_3D_H(CCO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $sample_2
save_
save_3D_HCCH-TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_3
save_
save_3D_15N-edited_NOESY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-edited NOESY'
_Sample_label $sample_1
save_
save_3D_13C-edited_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-edited NOESY'
_Sample_label $sample_3
save_
save_2D_1H-13C_HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_4
save_
save_2D_1H-13C_CT-HSQC_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C CT-HSQC'
_Sample_label $sample_4
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.2 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
water C 13 protons ppm 4.773 internal indirect . . . 0.251449530
water H 1 protons ppm 4.773 internal direct . . . 1.0
water N 15 protons ppm 4.773 internal indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HNCO'
'3D HN(CA)CO'
'3D H(CCO)NH'
'3D HCCH-TOCSY'
'3D 15N-edited NOESY'
'3D 13C-edited NOESY'
'2D 1H-13C HSQC'
'2D 1H-13C CT-HSQC'
stop_
loop_
_Sample_label
$sample_1
$sample_2
$sample_3
$sample_4
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'DDEF1 SH3'
_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 1069 1 VAL HA H 4.036 0.005 1
2 1069 1 VAL HB H 1.948 0.005 1
3 1069 1 VAL HG1 H 0.892 0.005 1
4 1069 1 VAL HG2 H 0.920 0.008 1
5 1069 1 VAL C C 175.212 0.008 1
6 1069 1 VAL CA C 62.260 0.082 1
7 1069 1 VAL CB C 33.067 0.050 1
8 1069 1 VAL CG1 C 21.534 0.036 1
9 1069 1 VAL CG2 C 20.865 0.031 1
10 1069 1 VAL N N 122.730 0.054 1
11 1070 2 ARG H H 8.640 0.006 1
12 1070 2 ARG HA H 4.475 0.004 1
13 1070 2 ARG HB2 H 1.756 0.010 2
14 1070 2 ARG HB3 H 1.809 0.009 2
15 1070 2 ARG HD2 H 3.017 0.009 2
16 1070 2 ARG HD3 H 2.994 0.003 2
17 1070 2 ARG HG2 H 1.638 0.006 2
18 1070 2 ARG HG3 H 1.502 0.004 2
19 1070 2 ARG C C 174.220 0.007 1
20 1070 2 ARG CA C 55.728 0.062 1
21 1070 2 ARG CB C 32.096 0.073 1
22 1070 2 ARG CD C 43.688 0.064 1
23 1070 2 ARG CG C 26.508 0.076 1
24 1070 2 ARG N N 127.214 0.037 1
25 1071 3 ARG H H 8.665 0.012 1
26 1071 3 ARG HA H 5.455 0.010 1
27 1071 3 ARG HB2 H 1.703 0.013 2
28 1071 3 ARG HB3 H 1.550 0.007 2
29 1071 3 ARG HD2 H 3.153 0.007 2
30 1071 3 ARG HD3 H 3.071 0.007 2
31 1071 3 ARG HG2 H 1.562 0.006 2
32 1071 3 ARG HG3 H 1.379 0.009 2
33 1071 3 ARG C C 175.649 0.000 1
34 1071 3 ARG CA C 54.588 0.053 1
35 1071 3 ARG CB C 34.260 0.053 1
36 1071 3 ARG CD C 43.415 0.060 1
37 1071 3 ARG CG C 28.407 0.068 1
38 1071 3 ARG N N 122.858 0.061 1
39 1072 4 VAL H H 8.930 0.005 1
40 1072 4 VAL HA H 5.091 0.041 1
41 1072 4 VAL HB H 1.932 0.011 1
42 1072 4 VAL HG1 H 1.052 0.009 1
43 1072 4 VAL HG2 H 0.594 0.006 1
44 1072 4 VAL C C 172.432 0.004 1
45 1072 4 VAL CA C 58.010 0.066 1
46 1072 4 VAL CB C 35.157 0.104 1
47 1072 4 VAL CG1 C 22.786 0.014 1
48 1072 4 VAL CG2 C 20.561 0.046 1
49 1072 4 VAL N N 113.317 0.025 1
50 1073 5 LYS H H 9.053 0.002 1
51 1073 5 LYS HA H 5.391 0.006 1
52 1073 5 LYS HB2 H 1.614 0.013 2
53 1073 5 LYS HB3 H 1.457 0.006 2
54 1073 5 LYS HD2 H 1.588 0.081 2
55 1073 5 LYS HD3 H 1.601 0.009 2
56 1073 5 LYS HE2 H 2.847 0.004 2
57 1073 5 LYS HG2 H 1.350 0.011 2
58 1073 5 LYS HG3 H 1.157 0.009 2
59 1073 5 LYS C C 176.428 0.004 1
60 1073 5 LYS CA C 53.286 0.068 1
61 1073 5 LYS CB C 36.630 0.070 1
62 1073 5 LYS CD C 29.469 0.017 1
63 1073 5 LYS CE C 41.620 0.053 1
64 1073 5 LYS CG C 24.803 0.054 1
65 1073 5 LYS N N 122.061 0.025 1
66 1074 6 THR H H 9.288 0.020 1
67 1074 6 THR HA H 4.413 0.010 1
68 1074 6 THR HB H 4.469 0.009 1
69 1074 6 THR HG1 H 5.599 0.002 1
70 1074 6 THR HG2 H 0.095 0.010 1
71 1074 6 THR C C 177.147 0.002 1
72 1074 6 THR CA C 61.507 0.123 1
73 1074 6 THR CB C 69.507 0.063 1
74 1074 6 THR CG2 C 22.953 0.001 1
75 1074 6 THR N N 118.365 0.152 1
76 1075 7 ILE H H 8.836 0.010 1
77 1075 7 ILE HA H 4.308 0.007 1
78 1075 7 ILE HB H 1.451 0.004 1
79 1075 7 ILE HD1 H 0.400 0.006 1
80 1075 7 ILE HG12 H 0.411 0.006 2
81 1075 7 ILE HG13 H 0.291 0.031 2
82 1075 7 ILE HG2 H 0.347 0.009 1
83 1075 7 ILE C C 173.611 0.002 1
84 1075 7 ILE CA C 61.125 0.200 1
85 1075 7 ILE CB C 38.979 0.050 1
86 1075 7 ILE CD1 C 13.760 0.026 1
87 1075 7 ILE CG1 C 26.139 0.074 1
88 1075 7 ILE CG2 C 17.407 0.077 1
89 1075 7 ILE N N 118.138 0.043 1
90 1076 8 TYR H H 7.258 0.012 1
91 1076 8 TYR HA H 4.905 0.004 1
92 1076 8 TYR HB2 H 3.121 0.005 2
93 1076 8 TYR HB3 H 2.170 0.007 2
94 1076 8 TYR HD1 H 6.590 0.008 3
95 1076 8 TYR HD2 H 6.590 0.008 3
96 1076 8 TYR HE1 H 6.615 0.004 3
97 1076 8 TYR HE2 H 6.615 0.004 3
98 1076 8 TYR C C 173.996 0.004 1
99 1076 8 TYR CA C 54.741 0.086 1
100 1076 8 TYR CB C 43.480 0.043 1
101 1076 8 TYR CD1 C 133.340 0.045 3
102 1076 8 TYR CD2 C 133.340 0.045 3
103 1076 8 TYR CE1 C 117.481 0.074 3
104 1076 8 TYR CE2 C 117.481 0.074 3
105 1076 8 TYR N N 116.617 0.042 1
106 1077 9 ASP H H 8.250 0.002 1
107 1077 9 ASP HA H 4.657 0.009 1
108 1077 9 ASP HB2 H 2.774 0.007 2
109 1077 9 ASP HB3 H 2.592 0.006 2
110 1077 9 ASP C C 175.727 0.005 1
111 1077 9 ASP CA C 54.145 0.122 1
112 1077 9 ASP CB C 41.607 0.039 1
113 1077 9 ASP N N 117.525 0.041 1
114 1078 10 CYS H H 8.423 0.008 1
115 1078 10 CYS HA H 4.296 0.004 1
116 1078 10 CYS HB2 H 1.990 0.004 2
117 1078 10 CYS HB3 H 0.999 0.008 2
118 1078 10 CYS C C 172.434 0.005 1
119 1078 10 CYS CA C 58.569 0.069 1
120 1078 10 CYS CB C 28.995 0.096 1
121 1078 10 CYS N N 120.431 0.029 1
122 1079 11 GLN H H 8.635 0.006 1
123 1079 11 GLN HA H 4.527 0.008 1
124 1079 11 GLN HB2 H 1.994 0.008 2
125 1079 11 GLN HB3 H 1.939 0.009 2
126 1079 11 GLN HG2 H 2.289 0.013 2
127 1079 11 GLN HG3 H 2.266 0.010 2
128 1079 11 GLN C C 174.691 0.000 1
129 1079 11 GLN CA C 54.104 0.072 1
130 1079 11 GLN CB C 29.054 0.074 1
131 1079 11 GLN CG C 33.639 0.066 1
132 1079 11 GLN N N 128.677 0.020 1
133 1080 12 ALA H H 8.043 0.018 1
134 1080 12 ALA HA H 4.248 0.002 1
135 1080 12 ALA HB H 1.350 0.009 1
136 1080 12 ALA C C 177.661 0.003 1
137 1080 12 ALA CA C 52.663 0.103 1
138 1080 12 ALA CB C 21.213 0.068 1
139 1080 12 ALA N N 128.556 0.102 1
140 1081 13 ASP H H 8.744 0.014 1
141 1081 13 ASP HA H 4.716 0.008 1
142 1081 13 ASP HB2 H 2.654 0.012 2
143 1081 13 ASP HB3 H 2.643 0.000 2
144 1081 13 ASP C C 175.491 0.007 1
145 1081 13 ASP CA C 54.533 0.123 1
146 1081 13 ASP CB C 42.426 0.050 1
147 1081 13 ASP N N 120.628 0.104 1
148 1082 14 ASN H H 7.433 0.008 1
149 1082 14 ASN HA H 4.807 0.009 1
150 1082 14 ASN HB2 H 2.732 0.009 2
151 1082 14 ASN HB3 H 2.574 0.008 2
152 1082 14 ASN HD21 H 7.705 0.003 2
153 1082 14 ASN HD22 H 6.838 0.002 2
154 1082 14 ASN C C 175.890 0.003 1
155 1082 14 ASN CA C 52.199 0.043 1
156 1082 14 ASN CB C 41.311 0.117 1
157 1082 14 ASN N N 115.140 0.041 1
158 1082 14 ASN ND2 N 115.533 0.022 1
159 1083 15 ASP H H 8.662 0.011 1
160 1083 15 ASP HA H 4.446 0.005 1
161 1083 15 ASP HB2 H 2.753 0.005 2
162 1083 15 ASP HB3 H 2.638 0.013 2
163 1083 15 ASP C C 176.163 0.013 1
164 1083 15 ASP CA C 56.541 0.086 1
165 1083 15 ASP CB C 40.779 0.124 1
166 1083 15 ASP N N 119.812 0.088 1
167 1084 16 ASP H H 8.427 0.009 1
168 1084 16 ASP HA H 4.660 0.006 1
169 1084 16 ASP HB2 H 2.751 0.018 2
170 1084 16 ASP HB3 H 2.635 0.004 2
171 1084 16 ASP C C 176.461 0.010 1
172 1084 16 ASP CA C 54.281 0.036 1
173 1084 16 ASP CB C 40.333 0.090 1
174 1084 16 ASP N N 116.762 0.074 1
175 1085 17 GLU H H 7.563 0.007 1
176 1085 17 GLU HA H 4.728 0.009 1
177 1085 17 GLU HB2 H 2.159 0.030 2
178 1085 17 GLU HB3 H 2.079 0.006 2
179 1085 17 GLU HG2 H 2.164 0.009 2
180 1085 17 GLU HG3 H 2.071 0.011 2
181 1085 17 GLU C C 175.021 0.008 1
182 1085 17 GLU CA C 55.045 0.083 1
183 1085 17 GLU CB C 31.597 0.074 1
184 1085 17 GLU CG C 36.598 0.064 1
185 1085 17 GLU N N 120.081 0.024 1
186 1086 18 LEU H H 8.546 0.006 1
187 1086 18 LEU HA H 4.364 0.008 1
188 1086 18 LEU HB2 H 1.848 0.005 2
189 1086 18 LEU HB3 H 1.127 0.014 2
190 1086 18 LEU HD1 H 0.863 0.006 1
191 1086 18 LEU HD2 H 0.671 0.010 1
192 1086 18 LEU HG H 1.620 0.010 1
193 1086 18 LEU C C 175.329 0.009 1
194 1086 18 LEU CA C 54.644 0.073 1
195 1086 18 LEU CB C 45.006 0.063 1
196 1086 18 LEU CD1 C 23.489 0.028 1
197 1086 18 LEU CD2 C 25.615 0.054 1
198 1086 18 LEU CG C 27.175 0.087 1
199 1086 18 LEU N N 123.619 0.071 1
200 1087 19 THR H H 7.950 0.012 1
201 1087 19 THR HA H 4.745 0.007 1
202 1087 19 THR HB H 4.078 0.006 1
203 1087 19 THR HG1 H 6.264 0.000 1
204 1087 19 THR HG2 H 1.366 0.009 1
205 1087 19 THR C C 174.644 0.002 1
206 1087 19 THR CA C 61.663 0.122 1
207 1087 19 THR CB C 70.446 0.101 1
208 1087 19 THR CG2 C 22.129 0.042 1
209 1087 19 THR N N 122.164 0.026 1
210 1088 20 PHE H H 8.580 0.014 1
211 1088 20 PHE HA H 4.755 0.003 1
212 1088 20 PHE HB2 H 3.476 0.008 2
213 1088 20 PHE HB3 H 2.944 0.139 2
214 1088 20 PHE HD1 H 6.890 0.010 3
215 1088 20 PHE HD2 H 6.890 0.010 3
216 1088 20 PHE HE1 H 7.575 0.004 3
217 1088 20 PHE HE2 H 7.575 0.004 3
218 1088 20 PHE HZ H 7.130 0.009 1
219 1088 20 PHE C C 174.701 0.014 1
220 1088 20 PHE CA C 55.804 0.071 1
221 1088 20 PHE CB C 40.299 0.083 1
222 1088 20 PHE CD1 C 133.279 0.039 3
223 1088 20 PHE CD2 C 133.279 0.039 3
224 1088 20 PHE CE1 C 131.635 0.047 3
225 1088 20 PHE CE2 C 131.635 0.047 3
226 1088 20 PHE CZ C 128.733 0.026 1
227 1088 20 PHE N N 121.276 0.012 1
228 1089 21 ILE H H 9.428 0.005 1
229 1089 21 ILE HA H 5.081 0.006 1
230 1089 21 ILE HB H 2.066 0.006 1
231 1089 21 ILE HD1 H 0.858 0.005 1
232 1089 21 ILE HG12 H 1.329 0.006 2
233 1089 21 ILE HG13 H 1.024 0.009 2
234 1089 21 ILE HG2 H 0.894 0.006 1
235 1089 21 ILE C C 176.954 0.006 1
236 1089 21 ILE CA C 59.504 0.077 1
237 1089 21 ILE CB C 41.736 0.094 1
238 1089 21 ILE CD1 C 13.904 0.158 1
239 1089 21 ILE CG1 C 25.212 0.056 1
240 1089 21 ILE CG2 C 17.872 0.100 1
241 1089 21 ILE N N 116.576 0.012 1
242 1090 22 GLU H H 8.901 0.003 1
243 1090 22 GLU HA H 3.475 0.005 1
244 1090 22 GLU HB2 H 1.837 0.010 2
245 1090 22 GLU HB3 H 1.659 0.009 2
246 1090 22 GLU HG2 H 2.023 0.006 2
247 1090 22 GLU HG3 H 1.897 0.005 2
248 1090 22 GLU C C 176.021 0.004 1
249 1090 22 GLU CA C 58.110 0.073 1
250 1090 22 GLU CB C 29.627 0.035 1
251 1090 22 GLU CG C 35.327 0.057 1
252 1090 22 GLU N N 123.577 0.039 1
253 1091 23 GLY H H 8.263 0.002 1
254 1091 23 GLY HA2 H 4.188 0.005 2
255 1091 23 GLY HA3 H 3.464 0.005 2
256 1091 23 GLY C C 174.454 0.002 1
257 1091 23 GLY CA C 45.481 0.057 1
258 1091 23 GLY N N 114.882 0.038 1
259 1092 24 GLU H H 7.872 0.013 1
260 1092 24 GLU HA H 4.421 0.005 1
261 1092 24 GLU HB2 H 1.990 0.005 2
262 1092 24 GLU HB3 H 1.883 0.011 2
263 1092 24 GLU HG2 H 2.628 0.008 2
264 1092 24 GLU HG3 H 1.869 0.013 2
265 1092 24 GLU C C 173.978 0.001 1
266 1092 24 GLU CA C 57.540 0.367 1
267 1092 24 GLU CB C 31.532 0.362 1
268 1092 24 GLU CG C 38.994 0.040 1
269 1092 24 GLU N N 120.350 0.023 1
270 1093 25 VAL H H 8.450 0.023 1
271 1093 25 VAL HA H 4.848 0.008 1
272 1093 25 VAL HB H 1.916 0.003 1
273 1093 25 VAL HG1 H 0.787 0.004 1
274 1093 25 VAL HG2 H 0.851 0.007 1
275 1093 25 VAL C C 175.041 0.001 1
276 1093 25 VAL CA C 61.192 0.122 1
277 1093 25 VAL CB C 32.991 0.020 1
278 1093 25 VAL CG1 C 21.614 0.010 1
279 1093 25 VAL CG2 C 21.675 0.060 1
280 1093 25 VAL N N 121.240 0.035 1
281 1094 26 ILE H H 8.860 0.019 1
282 1094 26 ILE HA H 4.243 0.006 1
283 1094 26 ILE HB H 0.916 0.012 1
284 1094 26 ILE HD1 H -0.864 0.006 1
285 1094 26 ILE HG12 H 0.844 0.008 2
286 1094 26 ILE HG13 H -0.001 0.256 2
287 1094 26 ILE HG2 H 0.205 0.007 1
288 1094 26 ILE C C 174.914 0.019 1
289 1094 26 ILE CA C 59.104 0.125 1
290 1094 26 ILE CB C 40.940 0.021 1
291 1094 26 ILE CD1 C 13.186 0.050 1
292 1094 26 ILE CG1 C 28.009 0.070 1
293 1094 26 ILE CG2 C 17.243 0.007 1
294 1094 26 ILE N N 127.693 0.058 1
295 1095 27 ILE H H 8.953 0.007 1
296 1095 27 ILE HA H 4.298 0.007 1
297 1095 27 ILE HB H 0.937 0.013 1
298 1095 27 ILE HD1 H 0.779 0.008 1
299 1095 27 ILE HG12 H 1.331 0.010 2
300 1095 27 ILE HG13 H 1.097 0.013 2
301 1095 27 ILE HG2 H 0.682 0.018 1
302 1095 27 ILE C C 175.185 0.002 1
303 1095 27 ILE CA C 58.280 0.115 1
304 1095 27 ILE CB C 35.998 0.129 1
305 1095 27 ILE CD1 C 11.280 0.059 1
306 1095 27 ILE CG1 C 26.911 0.041 1
307 1095 27 ILE CG2 C 16.927 0.042 1
308 1095 27 ILE N N 126.496 0.040 1
309 1096 28 VAL H H 8.541 0.025 1
310 1096 28 VAL HA H 4.319 0.008 1
311 1096 28 VAL HB H 1.977 0.013 1
312 1096 28 VAL HG1 H 0.966 0.010 1
313 1096 28 VAL HG2 H 1.217 0.008 1
314 1096 28 VAL C C 177.101 0.003 1
315 1096 28 VAL CA C 63.592 0.075 1
316 1096 28 VAL CB C 32.214 0.078 1
317 1096 28 VAL CG1 C 21.935 0.026 1
318 1096 28 VAL CG2 C 24.011 0.091 1
319 1096 28 VAL N N 127.590 0.141 1
320 1097 29 THR H H 9.627 0.003 1
321 1097 29 THR HA H 4.585 0.007 1
322 1097 29 THR HB H 4.458 0.011 1
323 1097 29 THR HG2 H 1.298 0.010 1
324 1097 29 THR C C 174.901 0.005 1
325 1097 29 THR CA C 61.480 0.064 1
326 1097 29 THR CB C 69.335 0.055 1
327 1097 29 THR CG2 C 21.459 0.033 1
328 1097 29 THR N N 119.737 0.144 1
329 1098 30 GLY H H 7.991 0.007 1
330 1098 30 GLY HA2 H 4.101 0.010 2
331 1098 30 GLY HA3 H 3.883 0.007 2
332 1098 30 GLY C C 170.470 0.001 1
333 1098 30 GLY CA C 45.629 0.071 1
334 1098 30 GLY N N 110.841 0.067 1
335 1099 31 GLU H H 8.377 0.010 1
336 1099 31 GLU HA H 4.597 0.009 1
337 1099 31 GLU HB2 H 1.759 0.013 2
338 1099 31 GLU HB3 H 1.619 0.016 2
339 1099 31 GLU HG2 H 1.559 0.013 2
340 1099 31 GLU HG3 H 1.013 0.019 2
341 1099 31 GLU C C 175.431 0.004 1
342 1099 31 GLU CA C 55.206 0.101 1
343 1099 31 GLU CB C 31.868 0.075 1
344 1099 31 GLU CG C 34.454 0.037 1
345 1099 31 GLU N N 117.910 0.137 1
346 1100 32 GLU H H 8.685 0.030 1
347 1100 32 GLU HA H 4.394 0.007 1
348 1100 32 GLU HB2 H 2.068 0.028 2
349 1100 32 GLU HB3 H 1.967 0.009 2
350 1100 32 GLU HG2 H 2.142 0.021 2
351 1100 32 GLU HG3 H 2.066 0.003 2
352 1100 32 GLU C C 176.330 0.010 1
353 1100 32 GLU CA C 58.387 0.122 1
354 1100 32 GLU CB C 30.343 0.072 1
355 1100 32 GLU CG C 36.141 0.030 1
356 1100 32 GLU N N 124.534 0.023 1
357 1101 33 ASP H H 8.722 0.025 1
358 1101 33 ASP HA H 4.566 0.005 1
359 1101 33 ASP HB2 H 3.170 0.016 2
360 1101 33 ASP HB3 H 3.116 0.002 2
361 1101 33 ASP C C 175.159 0.002 1
362 1101 33 ASP CA C 53.782 0.043 1
363 1101 33 ASP CB C 40.855 0.035 1
364 1101 33 ASP N N 118.603 0.026 1
365 1102 34 GLN H H 8.226 0.010 1
366 1102 34 GLN HA H 4.393 0.007 1
367 1102 34 GLN HB2 H 2.190 0.004 2
368 1102 34 GLN HB3 H 2.124 0.005 2
369 1102 34 GLN HG2 H 2.479 0.007 2
370 1102 34 GLN C C 176.466 0.010 1
371 1102 34 GLN CA C 58.036 0.090 1
372 1102 34 GLN CB C 28.998 0.039 1
373 1102 34 GLN CG C 34.291 0.019 1
374 1102 34 GLN N N 113.020 0.092 1
375 1103 35 GLU H H 8.754 0.004 1
376 1103 35 GLU HA H 4.151 0.008 1
377 1103 35 GLU HB2 H 2.033 0.007 2
378 1103 35 GLU HB3 H 1.795 0.013 2
379 1103 35 GLU HG2 H 2.072 0.002 2
380 1103 35 GLU HG3 H 2.007 0.008 2
381 1103 35 GLU C C 176.104 0.000 1
382 1103 35 GLU CA C 56.638 0.032 1
383 1103 35 GLU CB C 32.157 0.053 1
384 1103 35 GLU CG C 36.942 0.036 1
385 1103 35 GLU N N 116.952 0.056 1
386 1104 36 TRP H H 8.199 0.008 1
387 1104 36 TRP HA H 4.946 0.008 1
388 1104 36 TRP HB2 H 2.939 0.010 2
389 1104 36 TRP HB3 H 2.780 0.007 2
390 1104 36 TRP HD1 H 7.636 0.011 1
391 1104 36 TRP HE1 H 9.967 0.001 1
392 1104 36 TRP HE3 H 7.119 0.010 1
393 1104 36 TRP HH2 H 7.073 0.005 1
394 1104 36 TRP HZ2 H 7.330 0.002 1
395 1104 36 TRP HZ3 H 6.816 0.008 1
396 1104 36 TRP C C 174.654 0.002 1
397 1104 36 TRP CA C 56.258 0.056 1
398 1104 36 TRP CB C 30.682 0.046 1
399 1104 36 TRP CD1 C 128.808 0.023 1
400 1104 36 TRP CE3 C 119.796 0.033 1
401 1104 36 TRP CH2 C 124.378 0.000 1
402 1104 36 TRP CZ2 C 114.500 0.033 1
403 1104 36 TRP CZ3 C 120.572 0.101 1
404 1104 36 TRP N N 122.763 0.028 1
405 1104 36 TRP NE1 N 128.801 0.017 1
406 1105 37 TRP H H 8.332 0.016 1
407 1105 37 TRP HA H 5.251 0.009 1
408 1105 37 TRP HB2 H 3.192 0.010 2
409 1105 37 TRP HB3 H 2.213 0.013 2
410 1105 37 TRP HD1 H 7.373 0.017 1
411 1105 37 TRP HE1 H 9.536 0.004 1
412 1105 37 TRP HE3 H 7.419 0.010 1
413 1105 37 TRP HH2 H 7.087 0.005 1
414 1105 37 TRP HZ2 H 7.421 0.003 1
415 1105 37 TRP HZ3 H 6.819 0.005 1
416 1105 37 TRP C C 172.192 0.001 1
417 1105 37 TRP CA C 52.733 0.065 1
418 1105 37 TRP CB C 33.899 0.034 1
419 1105 37 TRP CD1 C 123.863 0.023 1
420 1105 37 TRP CE3 C 120.334 0.043 1
421 1105 37 TRP CH2 C 124.077 0.036 1
422 1105 37 TRP CZ2 C 115.055 0.047 1
423 1105 37 TRP CZ3 C 119.814 0.066 1
424 1105 37 TRP N N 125.709 0.058 1
425 1105 37 TRP NE1 N 127.940 0.025 1
426 1106 38 ILE H H 8.343 0.004 1
427 1106 38 ILE HA H 4.873 0.007 1
428 1106 38 ILE HB H 1.269 0.010 1
429 1106 38 ILE HD1 H 0.762 0.009 1
430 1106 38 ILE HG12 H 1.344 0.008 2
431 1106 38 ILE HG13 H 0.976 0.010 2
432 1106 38 ILE HG2 H 0.851 0.007 1
433 1106 38 ILE C C 176.059 0.006 1
434 1106 38 ILE CA C 60.270 0.083 1
435 1106 38 ILE CB C 41.635 0.038 1
436 1106 38 ILE CD1 C 14.285 0.033 1
437 1106 38 ILE CG1 C 28.190 0.050 1
438 1106 38 ILE CG2 C 17.553 0.031 1
439 1106 38 ILE N N 117.802 0.034 1
440 1107 39 GLY H H 8.766 0.018 1
441 1107 39 GLY HA2 H 4.841 0.010 2
442 1107 39 GLY HA3 H 4.583 0.006 2
443 1107 39 GLY C C 170.822 0.007 1
444 1107 39 GLY CA C 47.118 0.092 1
445 1107 39 GLY N N 112.548 0.040 1
446 1108 40 HIS H H 8.357 0.004 1
447 1108 40 HIS HA H 5.928 0.009 1
448 1108 40 HIS HB2 H 3.351 0.010 2
449 1108 40 HIS HB3 H 3.002 0.009 2
450 1108 40 HIS HD2 H 6.825 0.006 1
451 1108 40 HIS HE1 H 7.863 0.003 1
452 1108 40 HIS C C 173.250 0.005 1
453 1108 40 HIS CA C 53.260 0.026 1
454 1108 40 HIS CB C 33.795 0.093 1
455 1108 40 HIS CD2 C 125.050 0.063 1
456 1108 40 HIS CE1 C 137.684 0.018 1
457 1108 40 HIS N N 113.260 0.285 1
458 1109 41 ILE H H 8.350 0.024 1
459 1109 41 ILE HA H 4.253 0.004 1
460 1109 41 ILE HB H 2.396 0.009 1
461 1109 41 ILE HD1 H 0.602 0.005 1
462 1109 41 ILE HG12 H 1.705 0.007 2
463 1109 41 ILE HG13 H 1.293 0.008 2
464 1109 41 ILE HG2 H 1.036 0.007 1
465 1109 41 ILE C C 178.146 0.002 1
466 1109 41 ILE CA C 58.667 0.102 1
467 1109 41 ILE CB C 35.363 0.062 1
468 1109 41 ILE CD1 C 8.892 0.028 1
469 1109 41 ILE CG1 C 26.177 0.056 1
470 1109 41 ILE CG2 C 16.293 0.052 1
471 1109 41 ILE N N 122.782 0.176 1
472 1110 42 GLU H H 9.170 0.006 1
473 1110 42 GLU HA H 3.930 0.006 1
474 1110 42 GLU HB2 H 2.090 0.012 2
475 1110 42 GLU HB3 H 1.660 0.010 2
476 1110 42 GLU HG2 H 2.080 0.008 2
477 1110 42 GLU HG3 H 2.143 0.029 2
478 1110 42 GLU C C 176.775 0.000 1
479 1110 42 GLU CA C 59.035 0.034 1
480 1110 42 GLU CB C 29.657 0.069 1
481 1110 42 GLU CG C 36.712 0.017 1
482 1110 42 GLU N N 132.349 0.033 1
483 1111 43 GLY HA2 H 3.802 0.008 2
484 1111 43 GLY HA3 H 4.385 0.000 2
485 1111 43 GLY CA C 44.971 0.000 1
486 1112 44 GLN HA H 4.902 0.006 1
487 1112 44 GLN HB2 H 2.085 0.008 2
488 1112 44 GLN HB3 H 1.791 0.007 2
489 1112 44 GLN HG2 H 2.376 0.023 2
490 1112 44 GLN HG3 H 2.261 0.006 2
491 1112 44 GLN CA C 53.669 0.036 1
492 1112 44 GLN CB C 30.491 0.079 1
493 1112 44 GLN CG C 34.007 0.070 1
494 1113 45 PRO HA H 3.886 0.011 1
495 1113 45 PRO HB2 H 1.654 0.009 2
496 1113 45 PRO HD2 H 3.666 0.007 2
497 1113 45 PRO HD3 H 3.345 0.008 2
498 1113 45 PRO HG2 H 1.870 0.009 2
499 1113 45 PRO HG3 H 1.799 0.003 2
500 1113 45 PRO C C 176.444 0.002 1
501 1113 45 PRO CA C 64.401 0.041 1
502 1113 45 PRO CB C 31.497 0.051 1
503 1113 45 PRO CD C 49.989 0.058 1
504 1113 45 PRO CG C 27.228 0.024 1
505 1114 46 GLU H H 9.179 0.019 1
506 1114 46 GLU HA H 4.221 0.007 1
507 1114 46 GLU HB2 H 2.095 0.010 2
508 1114 46 GLU HB3 H 1.978 0.008 2
509 1114 46 GLU HG2 H 2.365 0.004 2
510 1114 46 GLU HG3 H 2.198 0.006 2
511 1114 46 GLU C C 177.660 0.002 1
512 1114 46 GLU CA C 57.548 0.073 1
513 1114 46 GLU CB C 28.124 0.060 1
514 1114 46 GLU CG C 36.133 0.063 1
515 1114 46 GLU N N 116.865 0.023 1
516 1115 47 ARG H H 8.347 0.004 1
517 1115 47 ARG HA H 4.537 0.009 1
518 1115 47 ARG HB2 H 1.996 0.006 2
519 1115 47 ARG HB3 H 1.984 0.005 2
520 1115 47 ARG HD2 H 3.464 0.005 2
521 1115 47 ARG HD3 H 3.060 0.011 2
522 1115 47 ARG HG2 H 1.708 0.015 2
523 1115 47 ARG C C 172.465 0.007 1
524 1115 47 ARG CA C 55.719 0.102 1
525 1115 47 ARG CB C 29.819 0.062 1
526 1115 47 ARG CD C 44.477 0.033 1
527 1115 47 ARG CG C 26.405 0.016 1
528 1115 47 ARG N N 124.206 0.054 1
529 1116 48 LYS H H 7.787 0.017 1
530 1116 48 LYS HA H 5.615 0.006 1
531 1116 48 LYS HB2 H 1.987 0.008 2
532 1116 48 LYS HB3 H 1.824 0.009 2
533 1116 48 LYS HD2 H 1.670 0.010 2
534 1116 48 LYS HE2 H 2.979 0.006 2
535 1116 48 LYS HG2 H 1.375 0.006 2
536 1116 48 LYS C C 175.124 0.010 1
537 1116 48 LYS CA C 53.913 0.036 1
538 1116 48 LYS CB C 36.395 0.052 1
539 1116 48 LYS CD C 29.520 0.034 1
540 1116 48 LYS CE C 42.093 0.038 1
541 1116 48 LYS CG C 23.415 0.036 1
542 1116 48 LYS N N 120.625 0.089 1
543 1117 49 GLY H H 9.015 0.004 1
544 1117 49 GLY HA2 H 4.372 0.009 2
545 1117 49 GLY HA3 H 4.131 0.009 2
546 1117 49 GLY C C 171.487 0.006 1
547 1117 49 GLY CA C 45.138 0.055 1
548 1117 49 GLY N N 108.596 0.091 1
549 1118 50 VAL H H 8.522 0.030 1
550 1118 50 VAL HA H 5.585 0.008 1
551 1118 50 VAL HB H 2.102 0.008 1
552 1118 50 VAL HG1 H 0.996 0.011 1
553 1118 50 VAL HG2 H 0.906 0.008 1
554 1118 50 VAL C C 177.484 0.009 1
555 1118 50 VAL CA C 60.482 0.054 1
556 1118 50 VAL CB C 33.786 0.069 1
557 1118 50 VAL CG1 C 22.233 0.077 1
558 1118 50 VAL CG2 C 21.307 0.040 1
559 1118 50 VAL N N 116.167 0.150 1
560 1119 51 PHE H H 9.452 0.016 1
561 1119 51 PHE HA H 5.686 0.008 1
562 1119 51 PHE HB2 H 3.071 0.011 2
563 1119 51 PHE HD1 H 6.913 0.009 3
564 1119 51 PHE HD2 H 6.913 0.009 3
565 1119 51 PHE HE1 H 7.321 0.004 3
566 1119 51 PHE HE2 H 7.321 0.004 3
567 1119 51 PHE HZ H 6.915 0.008 1
568 1119 51 PHE C C 170.138 0.000 1
569 1119 51 PHE CA C 54.990 0.036 1
570 1119 51 PHE CB C 40.777 0.028 1
571 1119 51 PHE CD1 C 129.964 0.041 3
572 1119 51 PHE CD2 C 129.964 0.041 3
573 1119 51 PHE CE1 C 129.344 0.071 3
574 1119 51 PHE CE2 C 129.344 0.071 3
575 1119 51 PHE CZ C 129.993 0.028 1
576 1119 51 PHE N N 122.562 0.054 1
577 1120 52 PRO HA H 4.024 0.006 1
578 1120 52 PRO HB2 H 1.322 0.004 2
579 1120 52 PRO HB3 H 0.893 0.005 2
580 1120 52 PRO HD2 H 4.010 0.006 2
581 1120 52 PRO HD3 H 3.488 0.008 2
582 1120 52 PRO HG2 H 1.031 0.009 2
583 1120 52 PRO HG3 H 1.014 0.003 2
584 1120 52 PRO C C 178.448 0.003 1
585 1120 52 PRO CA C 60.693 0.036 1
586 1120 52 PRO CB C 30.298 0.068 1
587 1120 52 PRO CD C 50.851 0.036 1
588 1120 52 PRO CG C 26.470 0.055 1
589 1121 53 VAL H H 7.803 0.021 1
590 1121 53 VAL HA H 3.021 0.005 1
591 1121 53 VAL HB H 1.063 0.007 1
592 1121 53 VAL HG1 H -0.006 0.008 1
593 1121 53 VAL HG2 H -0.541 0.003 1
594 1121 53 VAL C C 177.424 0.001 1
595 1121 53 VAL CA C 64.770 0.045 1
596 1121 53 VAL CB C 31.333 0.041 1
597 1121 53 VAL CG1 C 20.103 0.047 1
598 1121 53 VAL CG2 C 20.612 0.045 1
599 1121 53 VAL N N 126.811 0.054 1
600 1122 54 SER H H 8.353 0.018 1
601 1122 54 SER HA H 4.227 0.008 1
602 1122 54 SER HB2 H 4.048 0.009 2
603 1122 54 SER HB3 H 3.857 0.004 2
604 1122 54 SER C C 175.520 0.001 1
605 1122 54 SER CA C 59.853 0.072 1
606 1122 54 SER CB C 62.997 0.086 1
607 1122 54 SER N N 112.741 0.099 1
608 1123 55 PHE H H 7.964 0.002 1
609 1123 55 PHE HA H 4.916 0.007 1
610 1123 55 PHE HB2 H 3.827 0.006 2
611 1123 55 PHE HB3 H 3.606 0.009 2
612 1123 55 PHE HD1 H 7.369 0.008 3
613 1123 55 PHE HD2 H 7.369 0.008 3
614 1123 55 PHE HE1 H 7.267 0.005 3
615 1123 55 PHE HE2 H 7.267 0.005 3
616 1123 55 PHE C C 175.364 0.010 1
617 1123 55 PHE CA C 56.895 0.061 1
618 1123 55 PHE CB C 38.501 0.048 1
619 1123 55 PHE CD1 C 130.207 0.011 3
620 1123 55 PHE CD2 C 130.207 0.011 3
621 1123 55 PHE CE1 C 131.673 0.168 3
622 1123 55 PHE CE2 C 131.673 0.168 3
623 1123 55 PHE N N 121.452 0.057 1
624 1124 56 VAL H H 7.720 0.018 1
625 1124 56 VAL HA H 5.320 0.008 1
626 1124 56 VAL HB H 1.788 0.021 1
627 1124 56 VAL HG1 H 0.492 0.010 1
628 1124 56 VAL HG2 H 0.876 0.007 1
629 1124 56 VAL C C 173.637 0.004 1
630 1124 56 VAL CA C 58.628 0.054 1
631 1124 56 VAL CB C 35.817 0.043 1
632 1124 56 VAL CG1 C 20.819 0.039 1
633 1124 56 VAL CG2 C 17.818 0.044 1
634 1124 56 VAL N N 110.919 0.038 1
635 1125 57 HIS H H 9.041 0.006 1
636 1125 57 HIS HA H 5.069 0.005 1
637 1125 57 HIS HB2 H 2.999 0.007 2
638 1125 57 HIS HB3 H 2.897 0.007 2
639 1125 57 HIS HD2 H 6.876 0.011 1
640 1125 57 HIS HE1 H 7.915 0.002 1
641 1125 57 HIS C C 174.814 0.001 1
642 1125 57 HIS CA C 53.200 0.070 1
643 1125 57 HIS CB C 33.067 0.244 1
644 1125 57 HIS CD2 C 120.032 0.035 1
645 1125 57 HIS CE1 C 137.912 0.008 1
646 1125 57 HIS N N 118.004 0.303 1
647 1126 58 ILE H H 8.766 0.042 1
648 1126 58 ILE HA H 3.996 0.006 1
649 1126 58 ILE HB H 1.819 0.008 1
650 1126 58 ILE HD1 H 1.006 0.008 1
651 1126 58 ILE HG12 H 1.701 0.006 2
652 1126 58 ILE HG13 H 1.296 0.007 2
653 1126 58 ILE HG2 H 1.000 0.009 1
654 1126 58 ILE C C 175.732 0.000 1
655 1126 58 ILE CA C 62.706 0.094 1
656 1126 58 ILE CB C 38.240 0.077 1
657 1126 58 ILE CD1 C 13.321 0.038 1
658 1126 58 ILE CG1 C 28.599 0.048 1
659 1126 58 ILE CG2 C 17.941 0.031 1
660 1126 58 ILE N N 125.253 0.219 1
661 1127 59 LEU H H 8.209 0.017 1
662 1127 59 LEU HA H 4.598 0.004 1
663 1127 59 LEU HB2 H 1.656 0.009 2
664 1127 59 LEU HB3 H 1.496 0.009 2
665 1127 59 LEU HD1 H 0.788 0.010 1
666 1127 59 LEU HD2 H 0.866 0.011 1
667 1127 59 LEU HG H 1.547 0.003 1
668 1127 59 LEU C C 177.049 0.002 1
669 1127 59 LEU CA C 54.169 0.083 1
670 1127 59 LEU CB C 42.446 0.041 1
671 1127 59 LEU CD1 C 25.773 0.080 1
672 1127 59 LEU CD2 C 23.345 0.101 1
673 1127 59 LEU CG C 26.454 0.565 1
674 1127 59 LEU N N 128.279 0.028 1
675 1128 60 SER H H 8.555 0.003 1
676 1128 60 SER HA H 4.481 0.005 1
677 1128 60 SER HB2 H 3.888 0.005 2
678 1128 60 SER HB3 H 3.875 0.005 2
679 1128 60 SER C C 173.248 0.001 1
680 1128 60 SER CA C 58.359 0.078 1
681 1128 60 SER CB C 64.070 0.080 1
682 1128 60 SER N N 117.866 0.017 1
683 1129 61 ASP H H 7.991 0.007 1
684 1129 61 ASP HA H 4.391 0.003 1
685 1129 61 ASP HB2 H 2.648 0.004 2
686 1129 61 ASP HB3 H 2.593 0.007 2
687 1129 61 ASP C C 180.779 0.000 1
688 1129 61 ASP CA C 55.659 0.074 1
689 1129 61 ASP CB C 42.387 0.049 1
690 1129 61 ASP N N 127.512 0.008 1
stop_
save_