data_25210
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Shotgun proteolysis: A practical application
;
_BMRB_accession_number 25210
_BMRB_flat_file_name bmr25210.str
_Entry_type original
_Submission_date 2014-09-09
_Accession_date 2014-09-09
_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 Allen Mark D. .
2 Bycroft M. . .
3 Freund S. M.V. .
4 Christ D. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 705
"13C chemical shifts" 524
"15N chemical shifts" 111
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-09-15 original author .
stop_
_Original_release_date 2014-09-15
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Shotgun proteolysis: A practical application'
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Allen Mark D. .
2 Bycroft M. . .
3 Freund S. M.V. .
4 Christ D. . .
stop_
_Journal_abbreviation 'To Be Published'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'PUTATIVE MEMBRANE PROTEIN IGAA HOMOLOG'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'PUTATIVE MEMBRANE PROTEIN IGAA HOMOLOG' $PUTATIVE_MEMBRANE_PROTEIN_IGAA_HOMOLOG
stop_
_System_molecular_weight 13419.934
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_PUTATIVE_MEMBRANE_PROTEIN_IGAA_HOMOLOG
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common PUTATIVE_MEMBRANE_PROTEIN_IGAA_HOMOLOG
_Molecular_mass 13419.934
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 120
_Mol_residue_sequence
;
MAFADAQTRKLTPEERSAVE
NYLESLTQVLQVPGPTGASA
APISLALNAESNNVMMLTHA
ITRYGISTDDPNKWRYYLDS
VEVHLPPFWEQYINDENTVE
LIHTDSLPLVISLNGHTLQE
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 ALA 3 PHE 4 ALA 5 ASP
6 ALA 7 GLN 8 THR 9 ARG 10 LYS
11 LEU 12 THR 13 PRO 14 GLU 15 GLU
16 ARG 17 SER 18 ALA 19 VAL 20 GLU
21 ASN 22 TYR 23 LEU 24 GLU 25 SER
26 LEU 27 THR 28 GLN 29 VAL 30 LEU
31 GLN 32 VAL 33 PRO 34 GLY 35 PRO
36 THR 37 GLY 38 ALA 39 SER 40 ALA
41 ALA 42 PRO 43 ILE 44 SER 45 LEU
46 ALA 47 LEU 48 ASN 49 ALA 50 GLU
51 SER 52 ASN 53 ASN 54 VAL 55 MET
56 MET 57 LEU 58 THR 59 HIS 60 ALA
61 ILE 62 THR 63 ARG 64 TYR 65 GLY
66 ILE 67 SER 68 THR 69 ASP 70 ASP
71 PRO 72 ASN 73 LYS 74 TRP 75 ARG
76 TYR 77 TYR 78 LEU 79 ASP 80 SER
81 VAL 82 GLU 83 VAL 84 HIS 85 LEU
86 PRO 87 PRO 88 PHE 89 TRP 90 GLU
91 GLN 92 TYR 93 ILE 94 ASN 95 ASP
96 GLU 97 ASN 98 THR 99 VAL 100 GLU
101 LEU 102 ILE 103 HIS 104 THR 105 ASP
106 SER 107 LEU 108 PRO 109 LEU 110 VAL
111 ILE 112 SER 113 LEU 114 ASN 115 GLY
116 HIS 117 THR 118 LEU 119 GLN 120 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-11-25
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
PDB 4UZM "Shotgun Proteolysis: A Practical Application" 100.00 120 100.00 100.00 1.29e-81
DBJ BAB37663 "putative dehydrogenase [Escherichia coli O157:H7 str. Sakai]" 99.17 711 100.00 100.00 2.06e-74
DBJ BAE77893 "predicted inner membrane protein [Escherichia coli str. K12 substr. W3110]" 99.17 711 100.00 100.00 2.12e-74
DBJ BAG79184 "putative dehydrogenase [Escherichia coli SE11]" 99.17 711 99.16 100.00 1.39e-73
DBJ BAI27656 "predicted inner membrane protein [Escherichia coli O26:H11 str. 11368]" 99.17 711 99.16 100.00 1.39e-73
DBJ BAI32826 "predicted inner membrane protein [Escherichia coli O103:H2 str. 12009]" 99.17 711 99.16 100.00 1.39e-73
EMBL CAP77845 "membrane protein igaA homolog [Escherichia coli LF82]" 99.17 711 98.32 98.32 1.00e-72
EMBL CAQ33719 "putative dehydrogenase [Escherichia coli BL21(DE3)]" 99.17 711 100.00 100.00 2.01e-74
EMBL CAR00337 "intracellular growth attenuator protein [Escherichia coli IAI1]" 99.17 711 99.16 100.00 1.25e-73
EMBL CAR04998 "intracellular growth attenuator protein [Escherichia coli S88]" 99.17 711 98.32 98.32 1.20e-72
EMBL CAR10194 "intracellular growth attenuator protein [Escherichia coli ED1a]" 99.17 711 99.16 99.16 2.79e-73
GB AAA58195 "ORF_o711 [Escherichia coli str. K-12 substr. MG1655]" 99.17 711 100.00 100.00 2.12e-74
GB AAC76423 "putative RcsCDB-response attenuator, inner membrane protein [Escherichia coli str. K-12 substr. MG1655]" 99.17 711 100.00 100.00 2.12e-74
GB AAG58498 "putative dehydrogenase [Escherichia coli O157:H7 str. EDL933]" 99.17 711 100.00 100.00 2.06e-74
GB AAN44877 "putative dehydrogenase [Shigella flexneri 2a str. 301]" 99.17 711 99.16 99.16 4.32e-73
GB AAN82607 "Putative membrane protein igaA homolog [Escherichia coli CFT073]" 99.17 711 98.32 98.32 1.00e-72
REF NP_312267 "dehydrogenase [Escherichia coli O157:H7 str. Sakai]" 99.17 711 100.00 100.00 2.06e-74
REF NP_417857 "putative RcsCDB-response attenuator, inner membrane protein [Escherichia coli str. K-12 substr. MG1655]" 99.17 711 100.00 100.00 2.12e-74
REF NP_709170 "dehydrogenase [Shigella flexneri 2a str. 301]" 99.17 711 99.16 99.16 4.32e-73
REF WP_000104248 "Intracellular growth attenuator protein igaA [Escherichia coli]" 99.17 711 99.16 100.00 1.39e-73
REF WP_000104249 "intracellular growth attenuator protein IgaA [Escherichia coli]" 99.17 711 99.16 99.16 2.79e-73
SP P45800 "RecName: Full=Putative membrane protein IgaA homolog" 99.17 711 100.00 100.00 2.12e-74
SP P58720 "RecName: Full=Putative membrane protein IgaA homolog" 99.17 711 100.00 100.00 2.06e-74
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$PUTATIVE_MEMBRANE_PROTEIN_IGAA_HOMOLOG 'E. coli' 562 Bacteria . Escherichia coli
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$PUTATIVE_MEMBRANE_PROTEIN_IGAA_HOMOLOG 'recombinant technology' 'Escherichia coli' Escherichia coli . 'modified pRSETa' na
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '1.5 mmol/l'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$PUTATIVE_MEMBRANE_PROTEIN_IGAA_HOMOLOG 1.5 mM '[U-13C; U-15N]'
'potassium phosphate' 20 mM 'natural abundance'
NaCl 100 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_Ansig
_Saveframe_category software
_Name Ansig
_Version any
loop_
_Vendor
_Address
_Electronic_address
Kraulis . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_AutoDep
_Saveframe_category software
_Name AutoDep
_Version 4.3
loop_
_Vendor
_Address
_Electronic_address
PDBe . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version any
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 500
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_Sample_label $sample_1
save_
save_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQC'
_Sample_label $sample_1
save_
save_HNCACB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label $sample_1
save_
save_CBCA(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_Sample_label $sample_1
save_
save_HNCO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label $sample_1
save_
save_HN(CA)CO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CA)CO
_Sample_label $sample_1
save_
save_HNHB_7
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHB
_Sample_label $sample_1
save_
save_1H-NOESY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-NOESY
_Sample_label $sample_1
save_
save_1H-DQF-COSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-DQF-COSY
_Sample_label $sample_1
save_
save_1H-TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-TOCSY
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details 'pH [6.5], temp [293], pressure [0.0], ionStrength [120.0]'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 120.000 . mM
pH 6.500 . pH
pressure 1 . atm
temperature 293.000 . 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
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0
DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449519
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
_Saveframe_category assigned_chemical_shifts
_Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4uzm/ebi/yrf.dep_3.data.csh'
loop_
_Software_label
$CNS
stop_
loop_
_Experiment_label
'1H-15N HSQC'
'1H-13C HSQC'
HNCACB
CBCA(CO)NH
HNCO
HN(CA)CO
HNHB
1H-NOESY
1H-DQF-COSY
1H-TOCSY
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'PUTATIVE MEMBRANE PROTEIN IGAA HOMOLOG'
_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 2 2 ALA H H 8.649 0.01 1
2 2 2 ALA HA H 4.063 0.01 1
3 2 2 ALA HB H 1.007 0.01 1
4 2 2 ALA C C 177.610 0.10 1
5 2 2 ALA CA C 53.430 0.10 1
6 2 2 ALA CB C 19.020 0.10 1
7 2 2 ALA N N 124.380 0.10 1
8 3 3 PHE H H 7.963 0.01 1
9 3 3 PHE HA H 4.574 0.01 1
10 3 3 PHE HB2 H 3.210 0.01 1
11 3 3 PHE HB3 H 3.059 0.01 1
12 3 3 PHE HD1 H 7.149 0.01 1
13 3 3 PHE HD2 H 7.149 0.01 1
14 3 3 PHE HE1 H 7.030 0.01 1
15 3 3 PHE HE2 H 7.030 0.01 1
16 3 3 PHE HZ H 6.894 0.01 1
17 3 3 PHE C C 176.780 0.10 1
18 3 3 PHE CA C 56.780 0.10 1
19 3 3 PHE CB C 38.500 0.10 1
20 3 3 PHE CD1 C 131.160 0.10 1
21 3 3 PHE CD2 C 131.160 0.10 1
22 3 3 PHE CE1 C 129.900 0.10 1
23 3 3 PHE CE2 C 129.900 0.10 1
24 3 3 PHE CZ C 128.060 0.10 1
25 3 3 PHE N N 115.340 0.10 1
26 4 4 ALA H H 8.108 0.01 1
27 4 4 ALA HA H 4.099 0.01 1
28 4 4 ALA HB H 1.412 0.01 1
29 4 4 ALA C C 178.170 0.10 1
30 4 4 ALA CA C 54.720 0.10 1
31 4 4 ALA CB C 18.970 0.10 1
32 4 4 ALA N N 123.150 0.10 1
33 5 5 ASP H H 8.506 0.01 1
34 5 5 ASP HA H 4.663 0.01 1
35 5 5 ASP HB2 H 2.717 0.01 2
36 5 5 ASP HB3 H 2.813 0.01 2
37 5 5 ASP C C 175.900 0.10 1
38 5 5 ASP CA C 53.810 0.10 1
39 5 5 ASP CB C 40.500 0.10 1
40 5 5 ASP N N 114.550 0.10 1
41 6 6 ALA H H 7.514 0.01 1
42 6 6 ALA HA H 4.454 0.01 1
43 6 6 ALA HB H 1.439 0.01 1
44 6 6 ALA C C 178.070 0.10 1
45 6 6 ALA CA C 52.580 0.10 1
46 6 6 ALA CB C 19.620 0.10 1
47 6 6 ALA N N 121.950 0.10 1
48 7 7 GLN H H 8.394 0.01 1
49 7 7 GLN HA H 4.528 0.01 1
50 7 7 GLN HB2 H 2.202 0.01 2
51 7 7 GLN HB3 H 2.021 0.01 2
52 7 7 GLN HG2 H 2.522 0.01 2
53 7 7 GLN HG3 H 2.472 0.01 2
54 7 7 GLN HE21 H 6.845 0.01 1
55 7 7 GLN HE22 H 7.564 0.01 1
56 7 7 GLN C C 175.580 0.10 1
57 7 7 GLN CA C 55.780 0.10 1
58 7 7 GLN CB C 30.460 0.10 1
59 7 7 GLN CG C 34.320 0.10 1
60 7 7 GLN N N 120.840 0.10 1
61 8 8 THR H H 8.353 0.01 1
62 8 8 THR HA H 5.948 0.01 1
63 8 8 THR HB H 4.070 0.01 1
64 8 8 THR HG2 H 1.112 0.01 1
65 8 8 THR C C 174.410 0.10 1
66 8 8 THR CA C 59.670 0.10 1
67 8 8 THR CB C 72.760 0.10 1
68 8 8 THR CG2 C 21.380 0.10 1
69 8 8 THR N N 112.330 0.10 1
70 9 9 ARG H H 8.687 0.01 1
71 9 9 ARG HA H 4.797 0.01 1
72 9 9 ARG HB2 H 1.856 0.01 1
73 9 9 ARG HB3 H 1.856 0.01 1
74 9 9 ARG HG2 H 1.396 0.01 2
75 9 9 ARG HG3 H 1.194 0.01 2
76 9 9 ARG HD2 H 3.042 0.01 2
77 9 9 ARG HD3 H 3.091 0.01 2
78 9 9 ARG HE H 6.999 0.01 1
79 9 9 ARG C C 174.070 0.10 1
80 9 9 ARG CA C 54.450 0.10 1
81 9 9 ARG CB C 32.180 0.10 1
82 9 9 ARG CG C 26.870 0.10 1
83 9 9 ARG CD C 43.140 0.10 1
84 9 9 ARG N N 118.280 0.10 1
85 10 10 LYS H H 8.472 0.01 1
86 10 10 LYS HA H 4.974 0.01 1
87 10 10 LYS HB2 H 1.768 0.01 2
88 10 10 LYS HB3 H 1.726 0.01 2
89 10 10 LYS HG2 H 1.514 0.01 2
90 10 10 LYS HG3 H 1.485 0.01 2
91 10 10 LYS HD2 H 1.622 0.01 1
92 10 10 LYS HD3 H 1.622 0.01 1
93 10 10 LYS HE2 H 2.968 0.01 1
94 10 10 LYS HE3 H 2.968 0.01 1
95 10 10 LYS C C 177.290 0.10 1
96 10 10 LYS CA C 55.360 0.10 1
97 10 10 LYS CB C 33.040 0.10 1
98 10 10 LYS CG C 24.710 0.10 1
99 10 10 LYS CD C 28.660 0.10 1
100 10 10 LYS CE C 42.230 0.10 1
101 10 10 LYS N N 118.880 0.10 1
102 11 11 LEU H H 8.418 0.01 1
103 11 11 LEU HA H 4.234 0.01 1
104 11 11 LEU HB2 H 1.314 0.01 1
105 11 11 LEU HB3 H 1.844 0.01 1
106 11 11 LEU HG H 1.737 0.01 1
107 11 11 LEU HD1 H 0.799 0.01 2
108 11 11 LEU HD2 H 0.834 0.01 2
109 11 11 LEU C C 177.740 0.10 1
110 11 11 LEU CA C 55.200 0.10 1
111 11 11 LEU CB C 43.890 0.10 1
112 11 11 LEU CG C 26.580 0.10 1
113 11 11 LEU CD1 C 25.270 0.10 1
114 11 11 LEU CD2 C 25.790 0.10 1
115 11 11 LEU N N 126.100 0.10 1
116 12 12 THR H H 9.356 0.01 1
117 12 12 THR HA H 4.667 0.01 1
118 12 12 THR HB H 4.788 0.01 1
119 12 12 THR HG2 H 1.343 0.01 1
120 12 12 THR C C 173.660 0.10 1
121 12 12 THR CA C 61.060 0.10 1
122 12 12 THR CB C 68.350 0.10 1
123 12 12 THR CG2 C 21.910 0.10 1
124 12 12 THR N N 122.450 0.10 1
125 13 13 PRO HA H 4.224 0.01 1
126 13 13 PRO HB2 H 1.887 0.01 2
127 13 13 PRO HB3 H 2.359 0.01 2
128 13 13 PRO HG2 H 2.225 0.01 2
129 13 13 PRO HG3 H 2.016 0.01 2
130 13 13 PRO HD2 H 3.900 0.01 1
131 13 13 PRO HD3 H 3.939 0.01 1
132 13 13 PRO C C 179.770 0.10 1
133 13 13 PRO CA C 65.750 0.10 1
134 13 13 PRO CB C 31.900 0.10 1
135 13 13 PRO CG C 28.270 0.10 1
136 13 13 PRO CD C 50.390 0.10 1
137 14 14 GLU H H 8.916 0.01 1
138 14 14 GLU HA H 4.053 0.01 1
139 14 14 GLU HB2 H 1.911 0.01 2
140 14 14 GLU HB3 H 2.038 0.01 2
141 14 14 GLU HG2 H 2.484 0.01 2
142 14 14 GLU HG3 H 2.235 0.01 2
143 14 14 GLU C C 180.330 0.10 1
144 14 14 GLU CA C 60.490 0.10 1
145 14 14 GLU CB C 28.660 0.10 1
146 14 14 GLU CG C 37.290 0.10 1
147 14 14 GLU N N 117.660 0.10 1
148 15 15 GLU H H 7.885 0.01 1
149 15 15 GLU HA H 3.949 0.01 1
150 15 15 GLU HB2 H 2.410 0.01 2
151 15 15 GLU HB3 H 1.818 0.01 2
152 15 15 GLU HG2 H 2.168 0.01 2
153 15 15 GLU HG3 H 2.379 0.01 2
154 15 15 GLU C C 178.930 0.10 1
155 15 15 GLU CA C 59.010 0.10 1
156 15 15 GLU CB C 30.710 0.10 1
157 15 15 GLU CG C 37.660 0.10 1
158 15 15 GLU N N 121.130 0.10 1
159 16 16 ARG H H 8.807 0.01 1
160 16 16 ARG HA H 3.700 0.01 1
161 16 16 ARG HB2 H 2.019 0.01 2
162 16 16 ARG HB3 H 1.750 0.01 2
163 16 16 ARG HG2 H 1.620 0.01 2
164 16 16 ARG HG3 H 1.335 0.01 2
165 16 16 ARG HD2 H 3.075 0.01 2
166 16 16 ARG HD3 H 3.144 0.01 2
167 16 16 ARG HE H 7.602 0.01 1
168 16 16 ARG C C 178.100 0.10 1
169 16 16 ARG CA C 60.150 0.10 1
170 16 16 ARG CB C 29.180 0.10 1
171 16 16 ARG CG C 27.770 0.10 1
172 16 16 ARG CD C 42.890 0.10 1
173 16 16 ARG N N 119.980 0.10 1
174 17 17 SER H H 8.024 0.01 1
175 17 17 SER HA H 4.248 0.01 1
176 17 17 SER HB2 H 3.925 0.01 1
177 17 17 SER HB3 H 3.925 0.01 1
178 17 17 SER C C 176.570 0.10 1
179 17 17 SER CA C 61.780 0.10 1
180 17 17 SER CB C 62.720 0.10 1
181 17 17 SER N N 113.270 0.10 1
182 18 18 ALA H H 7.582 0.01 1
183 18 18 ALA HA H 4.236 0.01 1
184 18 18 ALA HB H 1.515 0.01 1
185 18 18 ALA C C 181.240 0.10 1
186 18 18 ALA CA C 55.360 0.10 1
187 18 18 ALA CB C 18.340 0.10 1
188 18 18 ALA N N 123.440 0.10 1
189 19 19 VAL H H 8.822 0.01 1
190 19 19 VAL HA H 3.599 0.01 1
191 19 19 VAL HB H 2.321 0.01 1
192 19 19 VAL HG1 H 0.927 0.01 2
193 19 19 VAL HG2 H 1.052 0.01 2
194 19 19 VAL C C 177.860 0.10 1
195 19 19 VAL CA C 67.030 0.10 1
196 19 19 VAL CB C 31.540 0.10 1
197 19 19 VAL CG1 C 23.040 0.10 1
198 19 19 VAL CG2 C 23.560 0.10 1
199 19 19 VAL N N 121.510 0.10 1
200 20 20 GLU H H 8.745 0.01 1
201 20 20 GLU HA H 3.900 0.01 1
202 20 20 GLU HB2 H 2.208 0.01 2
203 20 20 GLU HB3 H 2.028 0.01 2
204 20 20 GLU HG2 H 2.505 0.01 1
205 20 20 GLU HG3 H 2.505 0.01 1
206 20 20 GLU C C 179.820 0.10 1
207 20 20 GLU CA C 60.450 0.10 1
208 20 20 GLU CB C 29.100 0.10 1
209 20 20 GLU CG C 37.470 0.10 1
210 20 20 GLU N N 119.100 0.10 1
211 21 21 ASN H H 8.212 0.01 1
212 21 21 ASN HA H 4.463 0.01 1
213 21 21 ASN HB2 H 2.887 0.01 2
214 21 21 ASN HB3 H 2.947 0.01 2
215 21 21 ASN HD21 H 6.876 0.01 1
216 21 21 ASN HD22 H 7.804 0.01 1
217 21 21 ASN C C 177.910 0.10 1
218 21 21 ASN CA C 56.610 0.10 1
219 21 21 ASN CB C 38.550 0.10 1
220 21 21 ASN N N 117.650 0.10 1
221 22 22 TYR H H 8.182 0.01 1
222 22 22 TYR HA H 4.278 0.01 1
223 22 22 TYR HB2 H 3.189 0.01 1
224 22 22 TYR HB3 H 3.344 0.01 1
225 22 22 TYR HD1 H 7.003 0.01 1
226 22 22 TYR HD2 H 7.003 0.01 1
227 22 22 TYR HE1 H 6.617 0.01 1
228 22 22 TYR HE2 H 6.617 0.01 1
229 22 22 TYR C C 178.700 0.10 1
230 22 22 TYR CA C 61.860 0.10 1
231 22 22 TYR CB C 38.510 0.10 1
232 22 22 TYR CD1 C 131.800 0.10 1
233 22 22 TYR CD2 C 131.800 0.10 1
234 22 22 TYR CE1 C 117.060 0.10 1
235 22 22 TYR CE2 C 117.060 0.10 1
236 22 22 TYR N N 122.930 0.10 1
237 23 23 LEU H H 8.831 0.01 1
238 23 23 LEU HA H 3.699 0.01 1
239 23 23 LEU HB2 H 1.522 0.01 1
240 23 23 LEU HB3 H 1.875 0.01 1
241 23 23 LEU HG H 1.986 0.01 1
242 23 23 LEU C C 180.390 0.10 1
243 23 23 LEU CA C 58.020 0.10 1
244 23 23 LEU CB C 40.730 0.10 1
245 23 23 LEU CG C 26.660 0.10 1
246 23 23 LEU CD1 C 23.460 0.10 1
247 23 23 LEU CD2 C 25.530 0.10 1
248 23 23 LEU N N 119.860 0.10 1
249 24 24 GLU H H 8.100 0.01 1
250 24 24 GLU HA H 4.062 0.01 1
251 24 24 GLU HB2 H 2.097 0.01 2
252 24 24 GLU HB3 H 2.143 0.01 2
253 24 24 GLU HG2 H 2.266 0.01 2
254 24 24 GLU HG3 H 2.365 0.01 2
255 24 24 GLU C C 179.010 0.10 1
256 24 24 GLU CA C 59.140 0.10 1
257 24 24 GLU CB C 29.290 0.10 1
258 24 24 GLU CG C 36.290 0.10 1
259 24 24 GLU N N 119.490 0.10 1
260 25 25 SER H H 7.756 0.01 1
261 25 25 SER HA H 4.252 0.01 1
262 25 25 SER HB2 H 3.971 0.01 1
263 25 25 SER HB3 H 3.971 0.01 1
264 25 25 SER C C 175.920 0.10 1
265 25 25 SER CA C 60.890 0.10 1
266 25 25 SER CB C 63.110 0.10 1
267 25 25 SER N N 116.170 0.10 1
268 26 26 LEU H H 7.368 0.01 1
269 26 26 LEU HA H 4.100 0.01 1
270 26 26 LEU HB2 H 1.497 0.01 1
271 26 26 LEU HB3 H 1.604 0.01 1
272 26 26 LEU HG H 1.404 0.01 1
273 26 26 LEU HD1 H 0.632 0.01 2
274 26 26 LEU HD2 H 0.607 0.01 2
275 26 26 LEU C C 178.510 0.10 1
276 26 26 LEU CA C 56.570 0.10 1
277 26 26 LEU CB C 41.760 0.10 1
278 26 26 LEU CG C 25.900 0.10 1
279 26 26 LEU CD1 C 25.060 0.10 1
280 26 26 LEU CD2 C 22.930 0.10 1
281 26 26 LEU N N 122.280 0.10 1
282 27 27 THR H H 7.657 0.01 1
283 27 27 THR HA H 4.116 0.01 1
284 27 27 THR HB H 4.281 0.01 1
285 27 27 THR HG2 H 1.241 0.01 1
286 27 27 THR C C 175.280 0.10 1
287 27 27 THR CA C 63.540 0.10 1
288 27 27 THR CB C 69.500 0.10 1
289 27 27 THR CG2 C 21.760 0.10 1
290 27 27 THR N N 110.770 0.10 1
291 28 28 GLN H H 7.723 0.01 1
292 28 28 GLN HA H 4.258 0.01 1
293 28 28 GLN HB2 H 2.141 0.01 2
294 28 28 GLN HB3 H 2.012 0.01 2
295 28 28 GLN HG2 H 2.398 0.01 2
296 28 28 GLN HG3 H 2.352 0.01 2
297 28 28 GLN HE21 H 6.790 0.01 1
298 28 28 GLN HE22 H 7.472 0.01 1
299 28 28 GLN C C 176.380 0.10 1
300 28 28 GLN CA C 56.420 0.10 1
301 28 28 GLN CB C 29.060 0.10 1
302 28 28 GLN CG C 33.790 0.10 1
303 28 28 GLN N N 120.190 0.10 1
304 29 29 VAL H H 7.719 0.01 1
305 29 29 VAL HA H 4.030 0.01 1
306 29 29 VAL HB H 2.092 0.01 1
307 29 29 VAL HG1 H 0.912 0.01 2
308 29 29 VAL HG2 H 0.953 0.01 2
309 29 29 VAL C C 176.280 0.10 1
310 29 29 VAL CA C 62.910 0.10 1
311 29 29 VAL CB C 32.590 0.10 1
312 29 29 VAL CG1 C 21.180 0.10 1
313 29 29 VAL CG2 C 20.830 0.10 1
314 29 29 VAL N N 119.240 0.10 1
315 30 30 LEU H H 8.132 0.01 1
316 30 30 LEU HA H 4.315 0.01 1
317 30 30 LEU HB2 H 1.629 0.01 2
318 30 30 LEU HB3 H 1.533 0.01 2
319 30 30 LEU HG H 1.626 0.01 1
320 30 30 LEU HD1 H 0.877 0.01 2
321 30 30 LEU HD2 H 0.830 0.01 2
322 30 30 LEU C C 177.150 0.10 1
323 30 30 LEU CA C 55.280 0.10 1
324 30 30 LEU CB C 42.350 0.10 1
325 30 30 LEU CG C 26.990 0.10 1
326 30 30 LEU CD1 C 24.940 0.10 1
327 30 30 LEU CD2 C 23.380 0.10 1
328 30 30 LEU N N 124.390 0.10 1
329 31 31 GLN H H 8.184 0.01 1
330 31 31 GLN HA H 4.333 0.01 1
331 31 31 GLN HB2 H 2.055 0.01 2
332 31 31 GLN HB3 H 1.938 0.01 2
333 31 31 GLN HG2 H 2.342 0.01 2
334 31 31 GLN HG3 H 2.316 0.01 2
335 31 31 GLN HE21 H 6.825 0.01 1
336 31 31 GLN HE22 H 7.469 0.01 1
337 31 31 GLN C C 175.630 0.10 1
338 31 31 GLN CA C 55.720 0.10 1
339 31 31 GLN CB C 29.490 0.10 1
340 31 31 GLN CG C 33.810 0.10 1
341 31 31 GLN N N 120.810 0.10 1
342 32 32 VAL H H 8.039 0.01 1
343 32 32 VAL HA H 4.404 0.01 1
344 32 32 VAL HB H 2.069 0.01 1
345 32 32 VAL HG1 H 0.944 0.01 2
346 32 32 VAL HG2 H 0.899 0.01 2
347 32 32 VAL C C 174.350 0.10 1
348 32 32 VAL CA C 59.790 0.10 1
349 32 32 VAL CB C 32.630 0.10 1
350 32 32 VAL CG1 C 21.130 0.10 1
351 32 32 VAL CG2 C 20.140 0.10 1
352 32 32 VAL N N 121.860 0.10 1
353 33 33 PRO HA H 4.391 0.01 1
354 33 33 PRO HB2 H 2.219 0.01 2
355 33 33 PRO HB3 H 1.896 0.01 2
356 33 33 PRO HG2 H 1.943 0.01 2
357 33 33 PRO HG3 H 2.027 0.01 2
358 33 33 PRO HD2 H 3.827 0.01 2
359 33 33 PRO HD3 H 3.659 0.01 2
360 33 33 PRO C C 177.200 0.10 1
361 33 33 PRO CA C 63.400 0.10 1
362 33 33 PRO CB C 32.220 0.10 1
363 33 33 PRO CG C 27.380 0.10 1
364 33 33 PRO CD C 51.050 0.10 1
365 34 34 GLY H H 8.175 0.01 1
366 34 34 GLY HA2 H 4.054 0.01 2
367 34 34 GLY HA3 H 4.180 0.01 2
368 34 34 GLY C C 172.760 0.10 1
369 34 34 GLY CA C 44.680 0.10 1
370 34 34 GLY N N 108.920 0.10 1
371 35 35 PRO HA H 4.422 0.01 1
372 35 35 PRO HB2 H 2.296 0.01 2
373 35 35 PRO HB3 H 1.947 0.01 2
374 35 35 PRO HG2 H 2.002 0.01 1
375 35 35 PRO HG3 H 2.002 0.01 1
376 35 35 PRO HD2 H 3.592 0.01 2
377 35 35 PRO HD3 H 3.658 0.01 2
378 35 35 PRO C C 177.850 0.10 1
379 35 35 PRO CA C 63.990 0.10 1
380 35 35 PRO CB C 32.160 0.10 1
381 35 35 PRO CG C 27.220 0.10 1
382 35 35 PRO CD C 49.900 0.10 1
383 36 36 THR H H 8.157 0.01 1
384 36 36 THR HA H 4.338 0.01 1
385 36 36 THR HB H 4.301 0.01 1
386 36 36 THR HG2 H 1.183 0.01 1
387 36 36 THR C C 175.380 0.10 1
388 36 36 THR CA C 62.140 0.10 1
389 36 36 THR CB C 69.660 0.10 1
390 36 36 THR CG2 C 21.590 0.10 1
391 36 36 THR N N 111.310 0.10 1
392 37 37 GLY H H 8.245 0.01 1
393 37 37 GLY HA2 H 3.827 0.01 2
394 37 37 GLY HA3 H 4.081 0.01 2
395 37 37 GLY C C 173.910 0.10 1
396 37 37 GLY CA C 45.440 0.10 1
397 37 37 GLY N N 110.780 0.10 1
398 38 38 ALA H H 8.012 0.01 1
399 38 38 ALA HA H 4.371 0.01 1
400 38 38 ALA HB H 1.346 0.01 1
401 38 38 ALA C C 177.740 0.10 1
402 38 38 ALA CA C 52.490 0.10 1
403 38 38 ALA CB C 19.590 0.10 1
404 38 38 ALA N N 123.370 0.10 1
405 39 39 SER H H 8.294 0.01 1
406 39 39 SER HA H 4.421 0.01 1
407 39 39 SER HB2 H 3.812 0.01 1
408 39 39 SER HB3 H 3.812 0.01 1
409 39 39 SER C C 173.950 0.10 1
410 39 39 SER CA C 58.270 0.10 1
411 39 39 SER CB C 64.120 0.10 1
412 39 39 SER N N 114.830 0.10 1
413 40 40 ALA H H 8.245 0.01 1
414 40 40 ALA HA H 4.333 0.01 1
415 40 40 ALA HB H 1.331 0.01 1
416 40 40 ALA C C 176.770 0.10 1
417 40 40 ALA CA C 52.010 0.10 1
418 40 40 ALA CB C 19.750 0.10 1
419 40 40 ALA N N 125.660 0.10 1
420 41 41 ALA H H 8.246 0.01 1
421 41 41 ALA HA H 4.538 0.01 1
422 41 41 ALA HB H 1.316 0.01 1
423 41 41 ALA C C 175.450 0.10 1
424 41 41 ALA CA C 50.410 0.10 1
425 41 41 ALA CB C 18.300 0.10 1
426 41 41 ALA N N 124.690 0.10 1
427 42 42 PRO HA H 4.439 0.01 1
428 42 42 PRO HB2 H 1.849 0.01 2
429 42 42 PRO HB3 H 2.219 0.01 2
430 42 42 PRO HG2 H 1.966 0.01 1
431 42 42 PRO HG3 H 1.966 0.01 1
432 42 42 PRO HD2 H 3.599 0.01 2
433 42 42 PRO HD3 H 3.735 0.01 2
434 42 42 PRO C C 176.660 0.10 1
435 42 42 PRO CA C 62.860 0.10 1
436 42 42 PRO CG C 27.350 0.10 1
437 42 42 PRO CD C 50.550 0.10 1
438 43 43 ILE H H 8.090 0.01 1
439 43 43 ILE HA H 4.133 0.01 1
440 43 43 ILE HB H 1.770 0.01 1
441 43 43 ILE HG12 H 1.425 0.01 2
442 43 43 ILE HG13 H 1.110 0.01 2
443 43 43 ILE HG2 H 0.817 0.01 1
444 43 43 ILE HD1 H 0.816 0.01 1
445 43 43 ILE C C 175.320 0.10 1
446 43 43 ILE CA C 60.900 0.10 1
447 43 43 ILE CB C 39.170 0.10 1
448 43 43 ILE CG1 C 27.290 0.10 1
449 43 43 ILE CG2 C 17.530 0.10 1
450 43 43 ILE CD1 C 12.730 0.10 1
451 43 43 ILE N N 120.330 0.10 1
452 44 44 SER H H 8.160 0.01 1
453 44 44 SER HA H 4.458 0.01 1
454 44 44 SER HB2 H 3.687 0.01 2
455 44 44 SER HB3 H 3.728 0.01 2
456 44 44 SER C C 174.070 0.10 1
457 44 44 SER CA C 57.320 0.10 1
458 44 44 SER CB C 63.960 0.10 1
459 44 44 SER N N 118.700 0.10 1
460 45 45 LEU H H 8.115 0.01 1
461 45 45 LEU HA H 4.566 0.01 1
462 45 45 LEU HB2 H 1.454 0.01 1
463 45 45 LEU HB3 H 1.454 0.01 1
464 45 45 LEU HG H 1.414 0.01 1
465 45 45 LEU HD1 H 0.541 0.01 2
466 45 45 LEU HD2 H 0.736 0.01 2
467 45 45 LEU C C 174.400 0.10 1
468 45 45 LEU CA C 54.370 0.10 1
469 45 45 LEU CB C 43.620 0.10 1
470 45 45 LEU CG C 27.470 0.10 1
471 45 45 LEU CD1 C 25.320 0.10 1
472 45 45 LEU CD2 C 24.560 0.10 1
473 45 45 LEU N N 126.070 0.10 1
474 46 46 ALA H H 7.919 0.01 1
475 46 46 ALA HA H 4.377 0.01 1
476 46 46 ALA HB H 1.282 0.01 1
477 46 46 ALA C C 176.130 0.10 1
478 46 46 ALA CA C 51.360 0.10 1
479 46 46 ALA CB C 21.260 0.10 1
480 46 46 ALA N N 122.020 0.10 1
481 47 47 LEU H H 8.494 0.01 1
482 47 47 LEU HA H 4.305 0.01 1
483 47 47 LEU HB2 H 1.318 0.01 2
484 47 47 LEU HB3 H 1.689 0.01 2
485 47 47 LEU HG H 1.639 0.01 1
486 47 47 LEU C C 177.260 0.10 1
487 47 47 LEU CA C 54.070 0.10 1
488 47 47 LEU CB C 41.660 0.10 1
489 47 47 LEU CG C 26.900 0.10 1
490 47 47 LEU CD1 C 25.000 0.10 1
491 47 47 LEU CD2 C 22.810 0.10 1
492 47 47 LEU N N 117.340 0.10 1
493 48 48 ASN H H 9.033 0.01 1
494 48 48 ASN HA H 4.828 0.01 1
495 48 48 ASN HB2 H 3.096 0.01 1
496 48 48 ASN HB3 H 2.860 0.01 1
497 48 48 ASN HD21 H 5.984 0.01 1
498 48 48 ASN HD22 H 7.813 0.01 1
499 48 48 ASN C C 177.360 0.10 1
500 48 48 ASN CA C 51.840 0.10 1
501 48 48 ASN CB C 40.100 0.10 1
502 48 48 ASN N N 118.890 0.10 1
503 49 49 ALA H H 8.562 0.01 1
504 49 49 ALA HA H 4.099 0.01 1
505 49 49 ALA HB H 1.434 0.01 1
506 49 49 ALA C C 179.830 0.10 1
507 49 49 ALA CA C 55.260 0.10 1
508 49 49 ALA CB C 18.500 0.10 1
509 49 49 ALA N N 121.910 0.10 1
510 50 50 GLU H H 8.436 0.01 1
511 50 50 GLU HA H 4.353 0.01 1
512 50 50 GLU HB2 H 2.202 0.01 2
513 50 50 GLU HB3 H 2.049 0.01 2
514 50 50 GLU HG2 H 2.285 0.01 1
515 50 50 GLU HG3 H 2.285 0.01 1
516 50 50 GLU C C 179.610 0.10 1
517 50 50 GLU CA C 57.030 0.10 1
518 50 50 GLU CB C 29.290 0.10 1
519 50 50 GLU CG C 36.500 0.10 1
520 50 50 GLU N N 115.970 0.10 1
521 51 51 SER H H 8.000 0.01 1
522 51 51 SER HA H 4.656 0.01 1
523 51 51 SER HB2 H 4.214 0.01 2
524 51 51 SER HB3 H 3.848 0.01 2
525 51 51 SER C C 182.410 0.10 1
526 51 51 SER CA C 60.670 0.10 1
527 51 51 SER CB C 63.820 0.10 1
528 51 51 SER N N 118.020 0.10 1
529 52 52 ASN H H 7.182 0.01 1
530 52 52 ASN HA H 4.712 0.01 1
531 52 52 ASN HB2 H 2.894 0.01 1
532 52 52 ASN HB3 H 2.773 0.01 1
533 52 52 ASN HD21 H 7.001 0.01 1
534 52 52 ASN HD22 H 7.518 0.01 1
535 52 52 ASN C C 174.660 0.10 1
536 52 52 ASN CA C 54.050 0.10 1
537 52 52 ASN CB C 39.050 0.10 1
538 52 52 ASN N N 109.920 0.10 1
539 53 53 ASN H H 7.358 0.01 1
540 53 53 ASN HA H 5.138 0.01 1
541 53 53 ASN HB2 H 2.568 0.01 1
542 53 53 ASN HB3 H 2.883 0.01 1
543 53 53 ASN HD21 H 6.986 0.01 1
544 53 53 ASN HD22 H 7.706 0.01 1
545 53 53 ASN C C 172.850 0.10 1
546 53 53 ASN CA C 52.600 0.10 1
547 53 53 ASN CB C 39.710 0.10 1
548 53 53 ASN N N 117.240 0.10 1
549 54 54 VAL H H 9.335 0.01 1
550 54 54 VAL HA H 4.318 0.01 1
551 54 54 VAL HB H 1.854 0.01 1
552 54 54 VAL HG1 H 0.711 0.01 2
553 54 54 VAL HG2 H 0.743 0.01 2
554 54 54 VAL C C 175.770 0.10 1
555 54 54 VAL CA C 61.750 0.10 1
556 54 54 VAL CB C 32.810 0.10 1
557 54 54 VAL CG1 C 22.250 0.10 1
558 54 54 VAL CG2 C 21.970 0.10 1
559 54 54 VAL N N 126.140 0.10 1
560 55 55 MET H H 9.238 0.01 1
561 55 55 MET HA H 4.780 0.01 1
562 55 55 MET HB2 H 1.638 0.01 1
563 55 55 MET HB3 H 1.865 0.01 1
564 55 55 MET HG2 H 2.405 0.01 2
565 55 55 MET HG3 H 2.484 0.01 2
566 55 55 MET HE H 1.866 0.01 1
567 55 55 MET C C 174.870 0.10 1
568 55 55 MET CA C 54.650 0.10 1
569 55 55 MET CB C 34.980 0.10 1
570 55 55 MET CG C 32.200 0.10 1
571 55 55 MET CE C 16.800 0.10 1
572 55 55 MET N N 125.550 0.10 1
573 56 56 MET H H 8.831 0.01 1
574 56 56 MET HA H 5.053 0.01 1
575 56 56 MET HB2 H 2.065 0.01 1
576 56 56 MET HB3 H 1.966 0.01 1
577 56 56 MET HG2 H 2.560 0.01 2
578 56 56 MET HG3 H 2.244 0.01 2
579 56 56 MET HE H 1.861 0.01 1
580 56 56 MET C C 174.770 0.10 1
581 56 56 MET CA C 54.980 0.10 1
582 56 56 MET CB C 34.570 0.10 1
583 56 56 MET CG C 31.260 0.10 1
584 56 56 MET CE C 16.760 0.10 1
585 56 56 MET N N 122.110 0.10 1
586 57 57 LEU H H 8.816 0.01 1
587 57 57 LEU HA H 4.835 0.01 1
588 57 57 LEU HB2 H 1.625 0.01 2
589 57 57 LEU HB3 H 1.548 0.01 2
590 57 57 LEU HG H 1.298 0.01 1
591 57 57 LEU HD1 H 0.409 0.01 2
592 57 57 LEU HD2 H 0.534 0.01 2
593 57 57 LEU C C 174.950 0.10 1
594 57 57 LEU CA C 55.170 0.10 1
595 57 57 LEU CB C 45.640 0.10 1
596 57 57 LEU CG C 26.860 0.10 1
597 57 57 LEU CD1 C 26.760 0.10 1
598 57 57 LEU CD2 C 25.660 0.10 1
599 57 57 LEU N N 122.860 0.10 1
600 58 58 THR H H 8.420 0.01 1
601 58 58 THR HA H 5.611 0.01 1
602 58 58 THR HB H 3.974 0.01 1
603 58 58 THR HG2 H 1.061 0.01 1
604 58 58 THR C C 175.020 0.10 1
605 58 58 THR CA C 60.600 0.10 1
606 58 58 THR CB C 70.120 0.10 1
607 58 58 THR CG2 C 21.300 0.10 1
608 58 58 THR N N 116.700 0.10 1
609 59 59 HIS H H 9.301 0.01 1
610 59 59 HIS HA H 4.617 0.01 1
611 59 59 HIS HB2 H 2.812 0.01 1
612 59 59 HIS HB3 H 2.761 0.01 1
613 59 59 HIS HD2 H 7.518 0.01 1
614 59 59 HIS HE1 H 8.500 0.01 1
615 59 59 HIS HE2 H 7.193 0.01 1
616 59 59 HIS C C 174.950 0.10 1
617 59 59 HIS CA C 57.130 0.10 1
618 59 59 HIS CB C 35.230 0.10 1
619 59 59 HIS CD2 C 122.320 0.10 1
620 59 59 HIS CE1 C 137.130 0.10 1
621 59 59 HIS N N 125.370 0.10 1
622 60 60 ALA H H 8.689 0.01 1
623 60 60 ALA HA H 4.447 0.01 1
624 60 60 ALA HB H 1.480 0.01 1
625 60 60 ALA C C 178.390 0.10 1
626 60 60 ALA CA C 53.110 0.10 1
627 60 60 ALA CB C 19.710 0.10 1
628 60 60 ALA N N 127.060 0.10 1
629 61 61 ILE H H 9.122 0.01 1
630 61 61 ILE HA H 4.781 0.01 1
631 61 61 ILE HB H 1.626 0.01 1
632 61 61 ILE HG12 H 1.546 0.01 1
633 61 61 ILE HG13 H 1.546 0.01 1
634 61 61 ILE HG2 H 0.931 0.01 1
635 61 61 ILE HD1 H 0.673 0.01 1
636 61 61 ILE C C 175.190 0.10 1
637 61 61 ILE CA C 61.160 0.10 1
638 61 61 ILE CB C 40.590 0.10 1
639 61 61 ILE CG1 C 27.990 0.10 1
640 61 61 ILE CG2 C 17.690 0.10 1
641 61 61 ILE CD1 C 13.680 0.10 1
642 61 61 ILE N N 123.530 0.10 1
643 62 62 THR H H 9.339 0.01 1
644 62 62 THR HA H 4.497 0.01 1
645 62 62 THR HB H 4.108 0.01 1
646 62 62 THR HG1 H 5.418 0.01 1
647 62 62 THR HG2 H 1.082 0.01 1
648 62 62 THR C C 172.960 0.10 1
649 62 62 THR CA C 61.450 0.10 1
650 62 62 THR CB C 70.770 0.10 1
651 62 62 THR CG2 C 21.970 0.10 1
652 62 62 THR N N 123.620 0.10 1
653 63 63 ARG H H 8.475 0.01 1
654 63 63 ARG HA H 5.141 0.01 1
655 63 63 ARG HB2 H 1.409 0.01 2
656 63 63 ARG HB3 H 1.308 0.01 2
657 63 63 ARG HG2 H 1.161 0.01 1
658 63 63 ARG HG3 H 1.161 0.01 1
659 63 63 ARG HD2 H 2.092 0.01 2
660 63 63 ARG HD3 H 2.281 0.01 2
661 63 63 ARG HE H 6.628 0.01 1
662 63 63 ARG HH11 H 6.157 0.10 1
663 63 63 ARG HH12 H 6.157 0.10 1
664 63 63 ARG HH21 H 6.157 0.10 1
665 63 63 ARG HH22 H 6.157 0.10 1
666 63 63 ARG C C 175.090 0.10 1
667 63 63 ARG CA C 54.480 0.10 1
668 63 63 ARG CB C 32.900 0.10 1
669 63 63 ARG CG C 26.440 0.10 1
670 63 63 ARG CD C 43.380 0.10 1
671 63 63 ARG N N 123.730 0.10 1
672 64 64 TYR H H 9.044 0.01 1
673 64 64 TYR HA H 4.768 0.01 1
674 64 64 TYR HB2 H 2.937 0.01 1
675 64 64 TYR HB3 H 2.740 0.01 1
676 64 64 TYR HD1 H 6.946 0.01 1
677 64 64 TYR HD2 H 6.946 0.01 1
678 64 64 TYR HE1 H 6.330 0.01 1
679 64 64 TYR HE2 H 6.330 0.01 1
680 64 64 TYR C C 175.120 0.10 1
681 64 64 TYR CA C 57.300 0.10 1
682 64 64 TYR CB C 41.730 0.10 1
683 64 64 TYR CD1 C 132.360 0.10 1
684 64 64 TYR CD2 C 132.360 0.10 1
685 64 64 TYR N N 123.820 0.10 1
686 65 65 GLY H H 8.444 0.01 1
687 65 65 GLY HA2 H 3.544 0.01 2
688 65 65 GLY HA3 H 3.935 0.01 2
689 65 65 GLY C C 173.230 0.10 1
690 65 65 GLY CA C 45.190 0.10 1
691 65 65 GLY N N 112.900 0.10 1
692 66 66 ILE H H 7.981 0.01 1
693 66 66 ILE HA H 4.129 0.01 1
694 66 66 ILE HB H 1.746 0.01 1
695 66 66 ILE HG12 H 1.281 0.01 2
696 66 66 ILE HG13 H 0.978 0.01 2
697 66 66 ILE HG2 H 0.803 0.01 1
698 66 66 ILE HD1 H 0.718 0.01 1
699 66 66 ILE C C 176.930 0.10 1
700 66 66 ILE CA C 61.350 0.10 1
701 66 66 ILE CB C 39.040 0.10 1
702 66 66 ILE CG1 C 27.330 0.10 1
703 66 66 ILE CG2 C 17.760 0.10 1
704 66 66 ILE CD1 C 13.250 0.10 1
705 66 66 ILE N N 119.670 0.10 1
706 67 67 SER H H 8.396 0.01 1
707 67 67 SER HA H 4.419 0.01 1
708 67 67 SER HB2 H 3.842 0.01 2
709 67 67 SER HB3 H 3.906 0.01 2
710 67 67 SER C C 174.930 0.10 1
711 67 67 SER CA C 58.940 0.10 1
712 67 67 SER CB C 63.680 0.10 1
713 67 67 SER N N 117.860 0.10 1
714 68 68 THR H H 7.917 0.01 1
715 68 68 THR HA H 4.228 0.01 1
716 68 68 THR HB H 4.301 0.01 1
717 68 68 THR HG2 H 1.159 0.01 1
718 68 68 THR C C 174.580 0.10 1
719 68 68 THR CA C 62.380 0.10 1
720 68 68 THR CB C 68.930 0.10 1
721 68 68 THR CG2 C 21.650 0.10 1
722 68 68 THR N N 113.970 0.10 1
723 69 69 ASP H H 8.021 0.01 1
724 69 69 ASP HA H 4.616 0.01 1
725 69 69 ASP HB2 H 2.599 0.01 2
726 69 69 ASP HB3 H 2.672 0.01 2
727 69 69 ASP C C 175.460 0.10 1
728 69 69 ASP CA C 54.450 0.10 1
729 69 69 ASP CB C 41.430 0.10 1
730 69 69 ASP N N 120.950 0.10 1
731 70 70 ASP H H 7.667 0.01 1
732 70 70 ASP HA H 4.720 0.01 1
733 70 70 ASP HB2 H 2.410 0.01 2
734 70 70 ASP HB3 H 2.632 0.01 2
735 70 70 ASP C C 174.290 0.10 1
736 70 70 ASP CA C 51.880 0.10 1
737 70 70 ASP CB C 41.940 0.10 1
738 70 70 ASP N N 120.260 0.10 1
739 71 71 PRO HA H 3.605 0.01 1
740 71 71 PRO HB2 H 1.922 0.01 2
741 71 71 PRO HB3 H 1.769 0.01 2
742 71 71 PRO HG2 H 1.785 0.01 2
743 71 71 PRO HG3 H 1.725 0.01 2
744 71 71 PRO HD2 H 3.604 0.01 2
745 71 71 PRO HD3 H 3.648 0.01 2
746 71 71 PRO C C 177.330 0.10 1
747 71 71 PRO CA C 63.730 0.10 1
748 71 71 PRO CB C 32.000 0.10 1
749 71 71 PRO CG C 26.960 0.10 1
750 71 71 PRO CD C 50.790 0.10 1
751 72 72 ASN H H 8.341 0.01 1
752 72 72 ASN HA H 4.531 0.01 1
753 72 72 ASN HB2 H 2.698 0.01 2
754 72 72 ASN HB3 H 2.776 0.01 2
755 72 72 ASN HD21 H 6.874 0.01 1
756 72 72 ASN HD22 H 7.769 0.01 1
757 72 72 ASN C C 174.910 0.10 1
758 72 72 ASN CA C 53.620 0.10 1
759 72 72 ASN CB C 38.400 0.10 1
760 72 72 ASN N N 115.640 0.10 1
761 73 73 LYS H H 7.461 0.01 1
762 73 73 LYS HA H 4.303 0.01 1
763 73 73 LYS HB2 H 1.599 0.01 2
764 73 73 LYS HB3 H 1.749 0.01 2
765 73 73 LYS HG2 H 1.251 0.01 2
766 73 73 LYS HG3 H 1.204 0.01 2
767 73 73 LYS HD2 H 1.598 0.01 1
768 73 73 LYS HD3 H 1.598 0.01 1
769 73 73 LYS HE2 H 2.915 0.01 1
770 73 73 LYS HE3 H 2.915 0.01 1
771 73 73 LYS C C 175.760 0.10 1
772 73 73 LYS CA C 55.640 0.10 1
773 73 73 LYS CB C 33.220 0.10 1
774 73 73 LYS CG C 24.810 0.10 1
775 73 73 LYS CD C 28.910 0.10 1
776 73 73 LYS CE C 42.250 0.10 1
777 73 73 LYS N N 119.040 0.10 1
778 74 74 TRP H H 7.775 0.01 1
779 74 74 TRP HA H 5.001 0.01 1
780 74 74 TRP HB2 H 2.676 0.01 1
781 74 74 TRP HB3 H 2.814 0.01 1
782 74 74 TRP HD1 H 7.066 0.01 1
783 74 74 TRP HE1 H 9.827 0.01 1
784 74 74 TRP HE3 H 7.322 0.01 1
785 74 74 TRP HZ2 H 7.389 0.01 1
786 74 74 TRP HZ3 H 6.931 0.01 1
787 74 74 TRP HH2 H 7.117 0.01 1
788 74 74 TRP C C 175.520 0.10 1
789 74 74 TRP CA C 56.050 0.10 1
790 74 74 TRP CB C 31.440 0.10 1
791 74 74 TRP CD1 C 121.800 0.10 1
792 74 74 TRP CE3 C 119.760 0.10 1
793 74 74 TRP CZ2 C 113.870 0.10 1
794 74 74 TRP CZ3 C 120.870 0.10 1
795 74 74 TRP CH2 C 123.800 0.10 1
796 74 74 TRP N N 121.790 0.10 1
797 75 75 ARG H H 8.556 0.01 1
798 75 75 ARG HA H 4.633 0.01 1
799 75 75 ARG HB2 H 1.896 0.01 1
800 75 75 ARG HB3 H 1.685 0.01 1
801 75 75 ARG HG2 H 1.684 0.01 2
802 75 75 ARG HG3 H 1.627 0.01 2
803 75 75 ARG HD2 H 3.256 0.01 2
804 75 75 ARG HD3 H 3.142 0.01 2
805 75 75 ARG HE H 7.534 0.01 1
806 75 75 ARG HH11 H 6.812 0.10 1
807 75 75 ARG HH12 H 6.812 0.10 1
808 75 75 ARG HH21 H 6.812 0.10 1
809 75 75 ARG HH22 H 6.812 0.10 1
810 75 75 ARG C C 174.390 0.10 1
811 75 75 ARG CA C 55.090 0.10 1
812 75 75 ARG CB C 34.280 0.10 1
813 75 75 ARG CG C 27.210 0.10 1
814 75 75 ARG CD C 44.140 0.10 1
815 75 75 ARG N N 119.960 0.10 1
816 76 76 TYR H H 8.735 0.01 1
817 76 76 TYR HA H 5.266 0.01 1
818 76 76 TYR HB2 H 2.502 0.01 1
819 76 76 TYR HB3 H 2.608 0.01 1
820 76 76 TYR HD1 H 6.917 0.01 1
821 76 76 TYR HD2 H 6.917 0.01 1
822 76 76 TYR HE1 H 6.592 0.01 1
823 76 76 TYR HE2 H 6.592 0.01 1
824 76 76 TYR C C 174.290 0.10 1
825 76 76 TYR CA C 57.960 0.10 1
826 76 76 TYR CB C 41.830 0.10 1
827 76 76 TYR CD1 C 132.440 0.10 1
828 76 76 TYR CD2 C 132.440 0.10 1
829 76 76 TYR CE1 C 117.150 0.10 1
830 76 76 TYR CE2 C 117.150 0.10 1
831 76 76 TYR N N 120.190 0.10 1
832 77 77 TYR H H 9.079 0.01 1
833 77 77 TYR HA H 5.213 0.01 1
834 77 77 TYR HB2 H 2.836 0.01 1
835 77 77 TYR HB3 H 2.734 0.01 1
836 77 77 TYR HD1 H 6.743 0.01 1
837 77 77 TYR HD2 H 6.743 0.01 1
838 77 77 TYR HE1 H 6.549 0.01 1
839 77 77 TYR HE2 H 6.549 0.01 1
840 77 77 TYR C C 175.440 0.10 1
841 77 77 TYR CA C 56.870 0.10 1
842 77 77 TYR CB C 42.890 0.10 1
843 77 77 TYR CD1 C 131.000 0.10 1
844 77 77 TYR CD2 C 131.000 0.10 1
845 77 77 TYR CE1 C 117.230 0.10 1
846 77 77 TYR CE2 C 117.230 0.10 1
847 77 77 TYR N N 118.250 0.10 1
848 78 78 LEU H H 8.997 0.01 1
849 78 78 LEU HA H 4.685 0.01 1
850 78 78 LEU HB2 H 1.488 0.01 1
851 78 78 LEU HB3 H 1.018 0.01 1
852 78 78 LEU HG H 1.551 0.01 1
853 78 78 LEU HD1 H 0.625 0.01 2
854 78 78 LEU HD2 H 0.522 0.01 2
855 78 78 LEU C C 176.110 0.10 1
856 78 78 LEU CA C 54.070 0.10 1
857 78 78 LEU CB C 42.920 0.10 1
858 78 78 LEU CG C 26.870 0.10 1
859 78 78 LEU CD1 C 27.070 0.10 1
860 78 78 LEU CD2 C 25.890 0.10 1
861 78 78 LEU N N 122.570 0.10 1
862 79 79 ASP H H 9.451 0.01 1
863 79 79 ASP HA H 4.173 0.01 1
864 79 79 ASP HB2 H 2.768 0.01 2
865 79 79 ASP HB3 H 3.089 0.01 2
866 79 79 ASP C C 175.460 0.10 1
867 79 79 ASP CA C 56.670 0.10 1
868 79 79 ASP CB C 39.780 0.10 1
869 79 79 ASP N N 123.930 0.10 1
870 80 80 SER H H 8.184 0.01 1
871 80 80 SER HA H 4.389 0.01 1
872 80 80 SER HB2 H 3.894 0.01 2
873 80 80 SER HB3 H 4.104 0.01 2
874 80 80 SER C C 173.770 0.10 1
875 80 80 SER CA C 59.150 0.10 1
876 80 80 SER CB C 63.520 0.10 1
877 80 80 SER N N 114.610 0.10 1
878 81 81 VAL H H 8.235 0.01 1
879 81 81 VAL HA H 4.016 0.01 1
880 81 81 VAL HB H 2.339 0.01 1
881 81 81 VAL HG1 H 0.812 0.01 2
882 81 81 VAL HG2 H 0.750 0.01 2
883 81 81 VAL C C 174.290 0.10 1
884 81 81 VAL CA C 62.280 0.10 1
885 81 81 VAL CB C 33.020 0.10 1
886 81 81 VAL CG1 C 20.940 0.10 1
887 81 81 VAL CG2 C 20.940 0.10 1
888 81 81 VAL N N 124.570 0.10 1
889 82 82 GLU H H 8.422 0.01 1
890 82 82 GLU HA H 3.907 0.01 1
891 82 82 GLU HB2 H 1.618 0.01 2
892 82 82 GLU HB3 H 1.514 0.01 2
893 82 82 GLU HG2 H 1.834 0.01 2
894 82 82 GLU HG3 H 2.075 0.01 2
895 82 82 GLU C C 175.950 0.10 1
896 82 82 GLU CA C 56.100 0.10 1
897 82 82 GLU CB C 28.810 0.10 1
898 82 82 GLU CG C 36.250 0.10 1
899 82 82 GLU N N 130.850 0.10 1
900 83 83 VAL H H 8.463 0.01 1
901 83 83 VAL HA H 4.891 0.01 1
902 83 83 VAL HB H 1.877 0.01 1
903 83 83 VAL HG1 H 0.785 0.01 2
904 83 83 VAL HG2 H 0.383 0.01 2
905 83 83 VAL C C 174.170 0.10 1
906 83 83 VAL CA C 58.630 0.10 1
907 83 83 VAL CB C 35.010 0.10 1
908 83 83 VAL CG1 C 21.900 0.10 1
909 83 83 VAL CG2 C 17.530 0.10 1
910 83 83 VAL N N 115.680 0.10 1
911 84 84 HIS H H 9.211 0.01 1
912 84 84 HIS HA H 4.852 0.01 1
913 84 84 HIS HB2 H 3.128 0.01 1
914 84 84 HIS HB3 H 2.669 0.01 1
915 84 84 HIS HD2 H 6.417 0.01 1
916 84 84 HIS HE1 H 7.633 0.01 1
917 84 84 HIS C C 172.870 0.10 1
918 84 84 HIS CA C 55.610 0.10 1
919 84 84 HIS CB C 29.450 0.10 1
920 84 84 HIS CD2 C 118.800 0.10 1
921 84 84 HIS CE1 C 137.170 0.10 1
922 84 84 HIS N N 120.140 0.10 1
923 85 85 LEU H H 7.540 0.01 1
924 85 85 LEU HA H 4.579 0.01 1
925 85 85 LEU HB2 H 1.130 0.01 1
926 85 85 LEU HB3 H 0.439 0.01 1
927 85 85 LEU HG H 1.202 0.01 1
928 85 85 LEU HD1 H 0.664 0.01 2
929 85 85 LEU HD2 H 0.037 0.01 2
930 85 85 LEU C C 172.250 0.10 1
931 85 85 LEU CA C 50.370 0.10 1
932 85 85 LEU CB C 45.020 0.10 1
933 85 85 LEU CD1 C 26.040 0.10 1
934 85 85 LEU CD2 C 25.380 0.10 1
935 85 85 LEU N N 130.390 0.10 1
936 86 86 PRO HA H 4.169 0.01 1
937 86 86 PRO HB2 H 0.654 0.01 1
938 86 86 PRO HB3 H -0.366 0.01 1
939 86 86 PRO HG2 H 0.850 0.01 1
940 86 86 PRO HG3 H 0.850 0.01 1
941 86 86 PRO HD2 H 3.119 0.01 2
942 86 86 PRO HD3 H 3.855 0.01 2
943 86 86 PRO CA C 63.210 0.10 1
944 86 86 PRO CB C 30.500 0.10 1
945 86 86 PRO CD C 51.660 0.10 1
946 87 87 PRO HA H 4.096 0.01 1
947 87 87 PRO HB2 H 2.266 0.01 1
948 87 87 PRO HB3 H 1.957 0.01 1
949 87 87 PRO HG2 H 2.117 0.01 1
950 87 87 PRO HG3 H 2.032 0.01 1
951 87 87 PRO HD2 H 3.675 0.01 1
952 87 87 PRO HD3 H 3.551 0.01 1
953 87 87 PRO C C 178.370 0.10 1
954 87 87 PRO CA C 65.010 0.10 1
955 87 87 PRO CB C 31.560 0.10 1
956 87 87 PRO CG C 27.540 0.10 1
957 87 87 PRO CD C 51.370 0.10 1
958 88 88 PHE H H 6.374 0.01 1
959 88 88 PHE HA H 4.634 0.01 1
960 88 88 PHE HB2 H 3.124 0.01 1
961 88 88 PHE HB3 H 3.286 0.01 1
962 88 88 PHE HD1 H 6.920 0.01 1
963 88 88 PHE HD2 H 6.920 0.01 1
964 88 88 PHE HE1 H 6.885 0.01 1
965 88 88 PHE HE2 H 6.885 0.01 1
966 88 88 PHE HZ H 6.993 0.01 1
967 88 88 PHE C C 176.070 0.10 1
968 88 88 PHE CA C 56.040 0.10 1
969 88 88 PHE CB C 36.590 0.10 1
970 88 88 PHE CD1 C 132.340 0.10 1
971 88 88 PHE CD2 C 132.340 0.10 1
972 88 88 PHE CE1 C 132.340 0.10 1
973 88 88 PHE CE2 C 132.340 0.10 1
974 88 88 PHE CZ C 124.370 0.10 1
975 88 88 PHE N N 112.440 0.10 1
976 89 89 TRP H H 7.821 0.01 1
977 89 89 TRP HA H 5.070 0.01 1
978 89 89 TRP HB2 H 3.455 0.01 1
979 89 89 TRP HB3 H 2.909 0.01 1
980 89 89 TRP HD1 H 7.101 0.01 1
981 89 89 TRP HE1 H 10.521 0.01 1
982 89 89 TRP HE3 H 6.949 0.01 1
983 89 89 TRP HZ2 H 6.998 0.01 1
984 89 89 TRP HZ3 H 6.541 0.01 1
985 89 89 TRP HH2 H 6.499 0.01 1
986 89 89 TRP C C 177.230 0.10 1
987 89 89 TRP CA C 54.580 0.10 1
988 89 89 TRP CB C 29.550 0.10 1
989 89 89 TRP CD1 C 126.140 0.10 1
990 89 89 TRP CE3 C 118.350 0.10 1
991 89 89 TRP CZ2 C 112.400 0.10 1
992 89 89 TRP CZ3 C 117.220 0.10 1
993 89 89 TRP CH2 C 120.360 0.10 1
994 89 89 TRP N N 119.540 0.10 1
995 90 90 GLU H H 7.597 0.01 1
996 90 90 GLU HA H 3.611 0.01 1
997 90 90 GLU HB2 H 2.047 0.01 2
998 90 90 GLU HB3 H 2.146 0.01 2
999 90 90 GLU HG2 H 2.219 0.01 2
1000 90 90 GLU HG3 H 2.454 0.01 2
1001 90 90 GLU C C 178.370 0.10 1
1002 90 90 GLU CA C 60.100 0.10 1
1003 90 90 GLU CB C 28.640 0.10 1
1004 90 90 GLU CG C 36.430 0.10 1
1005 90 90 GLU N N 122.950 0.10 1
1006 91 91 GLN H H 8.184 0.01 1
1007 91 91 GLN HA H 4.102 0.01 1
1008 91 91 GLN HB2 H 1.833 0.01 2
1009 91 91 GLN HB3 H 1.704 0.01 2
1010 91 91 GLN HG2 H 1.524 0.01 2
1011 91 91 GLN HG3 H 0.816 0.01 2
1012 91 91 GLN HE21 H 6.706 0.01 1
1013 91 91 GLN HE22 H 7.249 0.01 1
1014 91 91 GLN C C 175.890 0.10 1
1015 91 91 GLN CA C 56.690 0.10 1
1016 91 91 GLN CB C 27.910 0.10 1
1017 91 91 GLN CG C 31.370 0.10 1
1018 91 91 GLN N N 113.520 0.10 1
1019 92 92 TYR H H 7.604 0.01 1
1020 92 92 TYR HA H 4.905 0.01 1
1021 92 92 TYR HB2 H 3.310 0.01 1
1022 92 92 TYR HB3 H 2.502 0.01 1
1023 92 92 TYR HD1 H 6.724 0.01 1
1024 92 92 TYR HD2 H 6.724 0.01 1
1025 92 92 TYR HE1 H 6.571 0.01 1
1026 92 92 TYR HE2 H 6.571 0.01 1
1027 92 92 TYR C C 175.460 0.10 1
1028 92 92 TYR CA C 55.650 0.10 1
1029 92 92 TYR CB C 37.970 0.10 1
1030 92 92 TYR CD1 C 131.020 0.10 1
1031 92 92 TYR CD2 C 131.020 0.10 1
1032 92 92 TYR CE1 C 117.260 0.10 1
1033 92 92 TYR CE2 C 117.260 0.10 1
1034 92 92 TYR N N 118.790 0.10 1
1035 93 93 ILE H H 7.083 0.01 1
1036 93 93 ILE HA H 3.627 0.01 1
1037 93 93 ILE HB H 1.724 0.01 1
1038 93 93 ILE HG12 H 1.776 0.01 2
1039 93 93 ILE HG13 H 0.661 0.01 2
1040 93 93 ILE HG2 H 0.996 0.01 1
1041 93 93 ILE HD1 H 0.766 0.01 1
1042 93 93 ILE C C 175.380 0.10 1
1043 93 93 ILE CA C 63.940 0.10 1
1044 93 93 ILE CB C 38.260 0.10 1
1045 93 93 ILE CG1 C 28.810 0.10 1
1046 93 93 ILE CG2 C 18.450 0.10 1
1047 93 93 ILE CD1 C 14.440 0.10 1
1048 93 93 ILE N N 120.980 0.10 1
1049 94 94 ASN H H 9.409 0.01 1
1050 94 94 ASN HA H 5.132 0.01 1
1051 94 94 ASN HB2 H 2.666 0.01 2
1052 94 94 ASN HB3 H 3.032 0.01 2
1053 94 94 ASN HD21 H 6.804 0.01 1
1054 94 94 ASN HD22 H 7.398 0.01 1
1055 94 94 ASN C C 174.990 0.10 1
1056 94 94 ASN CA C 51.260 0.10 1
1057 94 94 ASN CB C 41.890 0.10 1
1058 94 94 ASN N N 130.210 0.10 1
1059 95 95 ASP H H 8.630 0.01 1
1060 95 95 ASP HA H 4.276 0.01 1
1061 95 95 ASP HB2 H 2.616 0.01 2
1062 95 95 ASP HB3 H 2.655 0.01 2
1063 95 95 ASP C C 176.660 0.10 1
1064 95 95 ASP CA C 58.030 0.10 1
1065 95 95 ASP CB C 40.250 0.10 1
1066 95 95 ASP N N 120.530 0.10 1
1067 96 96 GLU H H 7.785 0.01 1
1068 96 96 GLU HA H 4.181 0.01 1
1069 96 96 GLU HB2 H 1.726 0.01 2
1070 96 96 GLU HB3 H 1.771 0.01 2
1071 96 96 GLU HG2 H 1.980 0.01 1
1072 96 96 GLU C C 174.430 0.10 1
1073 96 96 GLU CA C 55.620 0.10 1
1074 96 96 GLU CB C 32.120 0.10 1
1075 96 96 GLU CG C 36.530 0.10 1
1076 96 96 GLU N N 116.940 0.10 1
1077 97 97 ASN H H 7.239 0.01 1
1078 97 97 ASN HA H 5.625 0.01 1
1079 97 97 ASN HB2 H 2.383 0.01 1
1080 97 97 ASN HB3 H 2.737 0.01 1
1081 97 97 ASN HD21 H 7.076 0.01 1
1082 97 97 ASN HD22 H 7.263 0.01 1
1083 97 97 ASN C C 174.110 0.10 1
1084 97 97 ASN CA C 52.630 0.10 1
1085 97 97 ASN CB C 42.740 0.10 1
1086 97 97 ASN N N 118.480 0.10 1
1087 98 98 THR H H 9.062 0.01 1
1088 98 98 THR HA H 4.618 0.01 1
1089 98 98 THR HB H 4.025 0.01 1
1090 98 98 THR HG2 H 1.132 0.01 1
1091 98 98 THR C C 174.190 0.10 1
1092 98 98 THR CA C 61.930 0.10 1
1093 98 98 THR CB C 69.070 0.10 1
1094 98 98 THR CG2 C 22.080 0.10 1
1095 98 98 THR N N 117.540 0.10 1
1096 99 99 VAL H H 9.154 0.01 1
1097 99 99 VAL HA H 4.778 0.01 1
1098 99 99 VAL HB H 1.806 0.01 1
1099 99 99 VAL HG1 H 0.859 0.01 2
1100 99 99 VAL HG2 H 0.787 0.01 2
1101 99 99 VAL C C 174.290 0.10 1
1102 99 99 VAL CA C 60.310 0.10 1
1103 99 99 VAL CB C 35.820 0.10 1
1104 99 99 VAL CG1 C 22.740 0.10 1
1105 99 99 VAL CG2 C 21.540 0.10 1
1106 99 99 VAL N N 127.850 0.10 1
1107 100 100 GLU H H 7.948 0.01 1
1108 100 100 GLU HA H 5.549 0.01 1
1109 100 100 GLU HB2 H 1.605 0.01 1
1110 100 100 GLU HB3 H 1.986 0.01 1
1111 100 100 GLU HG2 H 1.873 0.01 2
1112 100 100 GLU HG3 H 2.100 0.01 2
1113 100 100 GLU C C 175.780 0.10 1
1114 100 100 GLU CA C 54.680 0.10 1
1115 100 100 GLU CB C 32.250 0.10 1
1116 100 100 GLU CG C 37.310 0.10 1
1117 100 100 GLU N N 123.410 0.10 1
1118 101 101 LEU H H 9.105 0.01 1
1119 101 101 LEU HA H 5.686 0.01 1
1120 101 101 LEU HB2 H 1.392 0.01 2
1121 101 101 LEU HB3 H 1.222 0.01 2
1122 101 101 LEU HG H 1.402 0.01 1
1123 101 101 LEU HD1 H 0.456 0.01 2
1124 101 101 LEU HD2 H 0.510 0.01 2
1125 101 101 LEU C C 174.990 0.10 1
1126 101 101 LEU CA C 53.750 0.10 1
1127 101 101 LEU CB C 47.650 0.10 1
1128 101 101 LEU CG C 27.430 0.10 1
1129 101 101 LEU CD1 C 26.490 0.10 1
1130 101 101 LEU CD2 C 27.540 0.10 1
1131 101 101 LEU N N 122.150 0.10 1
1132 102 102 ILE H H 8.537 0.01 1
1133 102 102 ILE HA H 4.911 0.01 1
1134 102 102 ILE HB H 2.317 0.01 1
1135 102 102 ILE HG12 H 1.623 0.01 2
1136 102 102 ILE HG13 H 1.478 0.01 2
1137 102 102 ILE HG2 H 1.031 0.01 1
1138 102 102 ILE HD1 H 0.910 0.01 1
1139 102 102 ILE C C 175.190 0.10 1
1140 102 102 ILE CA C 59.320 0.10 1
1141 102 102 ILE CB C 41.930 0.10 1
1142 102 102 ILE CG2 C 19.670 0.10 1
1143 102 102 ILE CD1 C 14.990 0.10 1
1144 102 102 ILE N N 112.290 0.10 1
1145 103 103 HIS H H 9.407 0.01 1
1146 103 103 HIS HA H 4.651 0.01 1
1147 103 103 HIS HB2 H 3.122 0.01 1
1148 103 103 HIS HB3 H 2.729 0.01 1
1149 103 103 HIS HD2 H 7.158 0.01 1
1150 103 103 HIS HE1 H 7.790 0.01 1
1151 103 103 HIS C C 176.170 0.10 1
1152 103 103 HIS CA C 57.630 0.10 1
1153 103 103 HIS CB C 31.550 0.10 1
1154 103 103 HIS CD2 C 120.130 0.10 1
1155 103 103 HIS N N 120.740 0.10 1
1156 104 104 THR H H 8.510 0.01 1
1157 104 104 THR HA H 4.400 0.01 1
1158 104 104 THR HB H 4.450 0.01 1
1159 104 104 THR HG1 H 5.732 0.01 1
1160 104 104 THR HG2 H 1.098 0.01 1
1161 104 104 THR C C 174.170 0.10 1
1162 104 104 THR CA C 61.110 0.10 1
1163 104 104 THR CB C 71.380 0.10 1
1164 104 104 THR CG2 C 20.310 0.10 1
1165 104 104 THR N N 112.350 0.10 1
1166 105 105 ASP H H 8.727 0.01 1
1167 105 105 ASP HA H 4.462 0.01 1
1168 105 105 ASP HB2 H 2.713 0.01 1
1169 105 105 ASP HB3 H 2.713 0.01 1
1170 105 105 ASP C C 176.810 0.10 1
1171 105 105 ASP CA C 55.930 0.10 1
1172 105 105 ASP CB C 40.680 0.10 1
1173 105 105 ASP N N 117.850 0.10 1
1174 106 106 SER H H 8.890 0.01 1
1175 106 106 SER HA H 4.416 0.01 1
1176 106 106 SER HB2 H 3.734 0.01 2
1177 106 106 SER HB3 H 3.818 0.01 2
1178 106 106 SER HG H 5.645 0.01 1
1179 106 106 SER C C 174.430 0.10 1
1180 106 106 SER CA C 56.930 0.10 1
1181 106 106 SER CB C 63.270 0.10 1
1182 106 106 SER N N 115.080 0.10 1
1183 107 107 LEU H H 8.027 0.01 1
1184 107 107 LEU HA H 4.567 0.01 1
1185 107 107 LEU HB2 H 1.560 0.01 1
1186 107 107 LEU HB3 H 1.560 0.01 1
1187 107 107 LEU HG H 1.639 0.01 1
1188 107 107 LEU HD1 H 0.733 0.01 2
1189 107 107 LEU HD2 H 0.784 0.01 2
1190 107 107 LEU C C 174.380 0.10 1
1191 107 107 LEU CA C 53.440 0.10 1
1192 107 107 LEU CB C 42.930 0.10 1
1193 107 107 LEU CD1 C 25.370 0.10 1
1194 107 107 LEU CD2 C 27.620 0.10 1
1195 107 107 LEU N N 126.350 0.10 1
1196 108 108 PRO HA H 4.831 0.01 1
1197 108 108 PRO HB2 H 1.932 0.01 2
1198 108 108 PRO HB3 H 1.647 0.01 2
1199 108 108 PRO HG2 H 1.900 0.01 2
1200 108 108 PRO HG3 H 2.105 0.01 2
1201 108 108 PRO HD2 H 3.999 0.01 1
1202 108 108 PRO HD3 H 3.999 0.01 1
1203 108 108 PRO C C 174.070 0.10 1
1204 108 108 PRO CB C 32.350 0.10 1
1205 108 108 PRO CG C 27.420 0.10 1
1206 108 108 PRO CD C 50.340 0.10 1
1207 109 109 LEU H H 9.007 0.01 1
1208 109 109 LEU HA H 4.855 0.01 1
1209 109 109 LEU HB2 H 1.690 0.01 1
1210 109 109 LEU HB3 H 1.285 0.01 1
1211 109 109 LEU HG H 1.368 0.01 1
1212 109 109 LEU HD1 H 0.951 0.01 2
1213 109 109 LEU HD2 H 0.781 0.01 2
1214 109 109 LEU C C 175.640 0.10 1
1215 109 109 LEU CA C 53.580 0.10 1
1216 109 109 LEU CB C 45.820 0.10 1
1217 109 109 LEU CG C 27.540 0.10 1
1218 109 109 LEU CD1 C 25.290 0.10 1
1219 109 109 LEU CD2 C 23.490 0.10 1
1220 109 109 LEU N N 124.690 0.10 1
1221 110 110 VAL H H 8.353 0.01 1
1222 110 110 VAL HA H 4.273 0.01 1
1223 110 110 VAL HB H 2.287 0.01 1
1224 110 110 VAL HG1 H 1.086 0.01 2
1225 110 110 VAL HG2 H 0.726 0.01 2
1226 110 110 VAL C C 173.890 0.10 1
1227 110 110 VAL CA C 63.050 0.10 1
1228 110 110 VAL CB C 32.110 0.10 1
1229 110 110 VAL CG1 C 22.440 0.10 1
1230 110 110 VAL CG2 C 21.180 0.10 1
1231 110 110 VAL N N 127.340 0.10 1
1232 111 111 ILE H H 8.431 0.01 1
1233 111 111 ILE HA H 4.680 0.01 1
1234 111 111 ILE HB H 2.005 0.01 1
1235 111 111 ILE HG12 H 1.248 0.01 2
1236 111 111 ILE HG13 H 0.621 0.01 2
1237 111 111 ILE HG2 H 0.847 0.01 1
1238 111 111 ILE HD1 H 0.682 0.01 1
1239 111 111 ILE C C 176.580 0.10 1
1240 111 111 ILE CA C 60.900 0.10 1
1241 111 111 ILE CB C 39.370 0.10 1
1242 111 111 ILE CG1 C 26.760 0.10 1
1243 111 111 ILE CG2 C 19.160 0.10 1
1244 111 111 ILE CD1 C 15.160 0.10 1
1245 111 111 ILE N N 116.270 0.10 1
1246 112 112 SER H H 7.790 0.01 1
1247 112 112 SER HA H 4.855 0.01 1
1248 112 112 SER HB2 H 3.606 0.01 2
1249 112 112 SER HB3 H 3.664 0.01 2
1250 112 112 SER C C 171.820 0.10 1
1251 112 112 SER CA C 57.900 0.10 1
1252 112 112 SER CB C 64.780 0.10 1
1253 112 112 SER N N 115.820 0.10 1
1254 113 113 LEU H H 7.323 0.01 1
1255 113 113 LEU HA H 4.853 0.01 1
1256 113 113 LEU HB2 H 1.019 0.01 1
1257 113 113 LEU HB3 H 1.121 0.01 1
1258 113 113 LEU HG H 1.172 0.01 1
1259 113 113 LEU HD1 H 0.661 0.01 2
1260 113 113 LEU HD2 H 0.762 0.01 2
1261 113 113 LEU C C 175.560 0.10 1
1262 113 113 LEU CA C 53.500 0.10 1
1263 113 113 LEU CB C 45.340 0.10 1
1264 113 113 LEU CG C 28.100 0.10 1
1265 113 113 LEU CD1 C 28.260 0.10 1
1266 113 113 LEU CD2 C 28.260 0.10 1
1267 113 113 LEU N N 121.290 0.10 1
1268 114 114 ASN H H 9.342 0.01 1
1269 114 114 ASN HA H 4.478 0.01 1
1270 114 114 ASN HB2 H 3.023 0.01 2
1271 114 114 ASN HB3 H 2.602 0.01 2
1272 114 114 ASN HD21 H 7.323 0.01 1
1273 114 114 ASN HD22 H 8.238 0.01 1
1274 114 114 ASN C C 174.430 0.10 1
1275 114 114 ASN CA C 54.750 0.10 1
1276 114 114 ASN CB C 37.680 0.10 1
1277 114 114 ASN N N 125.540 0.10 1
1278 115 115 GLY H H 8.481 0.01 1
1279 115 115 GLY HA2 H 3.248 0.01 2
1280 115 115 GLY HA3 H 3.848 0.01 2
1281 115 115 GLY C C 173.850 0.10 1
1282 115 115 GLY CA C 44.800 0.10 1
1283 115 115 GLY N N 127.260 0.10 1
1284 116 116 HIS H H 7.575 0.01 1
1285 116 116 HIS HA H 4.453 0.01 1
1286 116 116 HIS HB2 H 2.378 0.01 1
1287 116 116 HIS HB3 H 2.039 0.01 1
1288 116 116 HIS HD2 H 6.445 0.01 1
1289 116 116 HIS HE1 H 7.935 0.01 1
1290 116 116 HIS C C 173.780 0.10 1
1291 116 116 HIS CA C 55.210 0.10 1
1292 116 116 HIS CB C 27.340 0.10 1
1293 116 116 HIS CE1 C 134.880 0.10 1
1294 116 116 HIS N N 120.330 0.10 1
1295 117 117 THR H H 8.047 0.01 1
1296 117 117 THR HA H 5.052 0.01 1
1297 117 117 THR HB H 4.635 0.01 1
1298 117 117 THR HG2 H 1.025 0.01 1
1299 117 117 THR C C 175.790 0.10 1
1300 117 117 THR CA C 60.130 0.10 1
1301 117 117 THR CB C 71.750 0.10 1
1302 117 117 THR CG2 C 21.190 0.10 1
1303 117 117 THR N N 111.200 0.10 1
1304 118 118 LEU H H 8.753 0.01 1
1305 118 118 LEU HA H 4.492 0.01 1
1306 118 118 LEU HB2 H 1.564 0.01 1
1307 118 118 LEU HB3 H 1.904 0.01 1
1308 118 118 LEU HG H 2.006 0.01 1
1309 118 118 LEU HD1 H 0.787 0.01 2
1310 118 118 LEU HD2 H 0.476 0.01 2
1311 118 118 LEU C C 177.500 0.10 1
1312 118 118 LEU CA C 56.530 0.10 1
1313 118 118 LEU CB C 42.380 0.10 1
1314 118 118 LEU CG C 25.950 0.10 1
1315 118 118 LEU CD1 C 22.480 0.10 1
1316 118 118 LEU CD2 C 22.480 0.10 1
1317 118 118 LEU N N 121.040 0.10 1
1318 119 119 GLN H H 8.282 0.01 1
1319 119 119 GLN HA H 4.342 0.01 1
1320 119 119 GLN HB2 H 2.133 0.01 2
1321 119 119 GLN HB3 H 1.937 0.01 2
1322 119 119 GLN HG2 H 2.261 0.01 1
1323 119 119 GLN HG3 H 2.261 0.01 1
1324 119 119 GLN HE21 H 6.787 0.01 1
1325 119 119 GLN HE22 H 7.485 0.01 1
1326 119 119 GLN C C 175.090 0.10 1
1327 119 119 GLN CA C 56.030 0.10 1
1328 119 119 GLN CB C 29.970 0.10 1
1329 119 119 GLN CG C 34.450 0.10 1
1330 119 119 GLN N N 117.740 0.10 1
1331 120 120 GLU H H 7.622 0.01 1
1332 120 120 GLU HA H 4.043 0.01 1
1333 120 120 GLU HB2 H 2.041 0.01 2
1334 120 120 GLU HB3 H 2.100 0.01 2
1335 120 120 GLU HG2 H 2.272 0.01 2
1336 120 120 GLU HG3 H 2.457 0.01 2
1337 120 120 GLU C C 181.080 0.10 1
1338 120 120 GLU CA C 58.490 0.10 1
1339 120 120 GLU CB C 30.720 0.10 1
1340 120 120 GLU N N 126.750 0.10 1
stop_
save_