data_6272
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR ASSIGNMENT OF MTH0776 FROM METHANOBACTERIUM THERMOAUTOTROPHICUM STRAIN H
;
_BMRB_accession_number 6272
_BMRB_flat_file_name bmr6272.str
_Entry_type original
_Submission_date 2004-07-23
_Accession_date 2004-07-23
_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 AMEGBEY GODWIN YAO .
2 ZHAN CHANG . .
3 YEE ADELINDA . .
4 ARROWSMITH CHERYL . .
5 WISHART DAVID S. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 697
"13C chemical shifts" 463
"15N chemical shifts" 110
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2005-10-28 original author .
stop_
_Original_release_date 2005-10-28
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Letter to the Editor: 1H, 13C AND 15N NMR Assignments of MTH0776 from
Methanobacterium thermoautotrophicum
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 AMEGBEY GODWIN Y. .
2 CHANG ZHAN . .
3 STOTHARD PAUL . .
4 YEE ADELINDA . .
5 ARROWSMITH CHERYL . .
6 WISHART DAVID S. .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_volume 30
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 459
_Page_last 460
_Year 2004
_Details .
save_
#######################################
# Cited references within the entry #
#######################################
save_ref_citation
_Saveframe_category citation
_Citation_full .
_Citation_title 'Solution Structure of MTH0776 from Methanobacterium Thermoautotrophicum'
_Citation_status .
_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 AMEGBEY GODWIN . .
2 STOTHARD PAUL . .
3 KUZNETSOVA EKATERINA . .
4 YEE ADELINDA . .
5 ARROWSMITH CHERYL H. .
6 WISHART DAVID S. .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_name_full .
_Journal_volume 33
_Journal_issue 1
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 51
_Page_last 56
_Year 2005
_Details .
save_
##################################
# Molecular system description #
##################################
save_molecular_system
_Saveframe_category molecular_system
_Mol_system_name MTH0776
_Abbreviation_common MTH0776
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Conserved protein from methanobacterium thermoautotrophicum' $MTH0776
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state protein
_System_paramagnetic no
_System_thiol_state 'all free'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_MTH0776
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common MTH0776
_Abbreviation_common MTH0776
_Molecular_mass 11397.37
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 121
_Mol_residue_sequence
;
MGSSHHHHHHSSGLVPRGSH
MTFCLETYLQQSGEYEIHMK
RAGFRECAAMIEKKARRVVH
IKPGEKILGARIIGIPPVPI
GIDEERSTVMIPYTKPCYGT
AVVELPVDPEEIERILEVAE
P
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 -20 MET 2 -19 GLY 3 -18 SER 4 -17 SER 5 -16 HIS
6 -15 HIS 7 -14 HIS 8 -13 HIS 9 -12 HIS 10 -11 HIS
11 -10 SER 12 -9 SER 13 -8 GLY 14 -7 LEU 15 -6 VAL
16 -5 PRO 17 -4 ARG 18 -3 GLY 19 -2 SER 20 -1 HIS
21 1 MET 22 2 THR 23 3 PHE 24 4 CYS 25 5 LEU
26 6 GLU 27 7 THR 28 8 TYR 29 9 LEU 30 10 GLN
31 11 GLN 32 12 SER 33 13 GLY 34 14 GLU 35 15 TYR
36 16 GLU 37 17 ILE 38 18 HIS 39 19 MET 40 20 LYS
41 21 ARG 42 22 ALA 43 23 GLY 44 24 PHE 45 25 ARG
46 26 GLU 47 27 CYS 48 28 ALA 49 29 ALA 50 30 MET
51 31 ILE 52 32 GLU 53 33 LYS 54 34 LYS 55 35 ALA
56 36 ARG 57 37 ARG 58 38 VAL 59 39 VAL 60 40 HIS
61 41 ILE 62 42 LYS 63 43 PRO 64 44 GLY 65 45 GLU
66 46 LYS 67 47 ILE 68 48 LEU 69 49 GLY 70 50 ALA
71 51 ARG 72 52 ILE 73 53 ILE 74 54 GLY 75 55 ILE
76 56 PRO 77 57 PRO 78 58 VAL 79 59 PRO 80 60 ILE
81 61 GLY 82 62 ILE 83 63 ASP 84 64 GLU 85 65 GLU
86 66 ARG 87 67 SER 88 68 THR 89 69 VAL 90 70 MET
91 71 ILE 92 72 PRO 93 73 TYR 94 74 THR 95 75 LYS
96 76 PRO 97 77 CYS 98 78 TYR 99 79 GLY 100 80 THR
101 81 ALA 102 82 VAL 103 83 VAL 104 84 GLU 105 85 LEU
106 86 PRO 107 87 VAL 108 88 ASP 109 89 PRO 110 90 GLU
111 91 GLU 112 92 ILE 113 93 GLU 114 94 ARG 115 95 ILE
116 96 LEU 117 97 GLU 118 98 VAL 119 99 ALA 120 100 GLU
121 101 PRO
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
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 1Z9V "Solution Structure Of Mth0776 From Methanobacterium Thermoautotrophicum (Strain H)" 100.00 121 100.00 100.00 2.75e-80
DBJ BAM69944 "conserved hypothetical protein [Methanothermobacter thermautotrophicus CaT2]" 83.47 101 99.01 100.00 3.78e-64
GB AAB85279 "conserved protein [Methanothermobacter thermautotrophicus str. Delta H]" 83.47 101 100.00 100.00 1.65e-64
REF NP_275918 "hypothetical protein MTH776 [Methanothermobacter thermautotrophicus str. Delta H]" 83.47 101 100.00 100.00 1.65e-64
REF WP_010876414 "hypothetical protein [Methanothermobacter thermautotrophicus]" 83.47 101 100.00 100.00 1.65e-64
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$MTH0776 'Methanobacterium thermoautotrophicum' 145262 Archaea . Methanothermobacter thermautotrophicus
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
$MTH0776 'recombinant technology' 'E. COLI' Escherichia coli . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$MTH0776 1 mM '[U-100% 13C; U-100% 15N]'
NaH2PO4 50 mM .
NaCL 300 mM .
DTT 15 mM .
NaN3 0.06 % .
DSS 0.1 mM .
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer VARIAN
_Model INOVA
_Field_strength 500
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer VARIAN
_Model INOVA
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 15N HSQC'
_Sample_label $sample
save_
save_2D_13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 13C HSQC'
_Sample_label $sample
save_
save_2D_1H-1H_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample
save_
save_3D_HNCACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample
save_
save_HNCA_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_Sample_label $sample
save_
save_CBCA_(CO)_NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 'CBCA (CO) NH'
_Sample_label $sample
save_
save_HNCO_7
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label $sample
save_
save_HNHA_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label $sample
save_
save_3D_H_(CCO)_NH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H (CCO) NH'
_Sample_label $sample
save_
save_C_(CO)_NH_10
_Saveframe_category NMR_applied_experiment
_Experiment_name 'C (CO) NH'
_Sample_label $sample
save_
save_DE-H_(C)_CH-TOCSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name 'DE-H (C) CH-TOCSY'
_Sample_label $sample
save_
save_3D_1H-15N_NOESY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample
save_
save_13C_NOESY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C NOESY'
_Sample_label $sample
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 15N HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 13C HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 'CBCA (CO) NH'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H (CCO) NH'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name 'C (CO) NH'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_11
_Saveframe_category NMR_applied_experiment
_Experiment_name 'DE-H (C) CH-TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_conditions
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.8 0.1 pH
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 protons ppm 0 internal direct . . . 1.000000000
DSS N 15 nitrogen ppm 0 internal indirect . . . 0.101329118
DSS C 13 nitrogen ppm 0 internal indirect . . . 0.251449530
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_chemical_shifts
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 15N HSQC'
'2D 13C HSQC'
'2D 1H-1H NOESY'
'3D HNCACB'
HNCA
'CBCA (CO) NH'
HNCO
HNHA
'3D H (CCO) NH'
'C (CO) NH'
'DE-H (C) CH-TOCSY'
'3D 1H-15N NOESY'
'13C NOESY'
stop_
loop_
_Sample_label
$sample
stop_
_Sample_conditions_label $sample_conditions
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Conserved protein from methanobacterium thermoautotrophicum'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 MET HA H 4.03 0.01 1
2 . 1 MET HB2 H 1.78 0.01 1
3 . 1 MET HB3 H 1.78 0.01 1
4 . 1 MET HG2 H 1.94 0.01 1
5 . 1 MET HG3 H 1.94 0.01 1
6 . 1 MET C C 177.21 0.05 1
7 . 1 MET CA C 56.18 0.05 1
8 . 1 MET CB C 31.22 0.05 1
9 . 2 GLY H H 7.98 0.01 1
10 . 2 GLY HA2 H 4.05 0.01 1
11 . 2 GLY HA3 H 4.05 0.01 1
12 . 2 GLY C C 174.33 0.05 1
13 . 2 GLY CA C 45.35 0.05 1
14 . 2 GLY N N 114.85 0.05 1
15 . 3 SER H H 8.17 0.01 1
16 . 3 SER HA H 4.51 0.01 1
17 . 3 SER HB2 H 3.76 0.01 1
18 . 3 SER HB3 H 3.76 0.01 1
19 . 3 SER C C 175.56 0.05 1
20 . 3 SER CA C 58.04 0.05 1
21 . 3 SER CB C 63.91 0.05 1
22 . 3 SER N N 115.33 0.05 1
23 . 4 SER H H 8.07 0.01 1
24 . 4 SER HA H 4.05 0.01 1
25 . 4 SER HB2 H 3.24 0.01 1
26 . 4 SER HB3 H 3.24 0.01 1
27 . 4 SER CA C 58.34 0.05 1
28 . 4 SER CB C 64.86 0.05 1
29 . 4 SER N N 115.03 0.05 1
30 . 6 HIS HA H 4.35 0.01 1
31 . 6 HIS HB2 H 3.18 0.01 1
32 . 6 HIS HB3 H 3.18 0.01 1
33 . 6 HIS C C 175.58 0.05 1
34 . 7 HIS H H 8.21 0.01 1
35 . 7 HIS HA H 4.44 0.01 1
36 . 7 HIS HB2 H 3.12 0.01 2
37 . 7 HIS HB3 H 3.00 0.01 2
38 . 7 HIS C C 176.54 0.05 1
39 . 7 HIS CA C 56.57 0.05 1
40 . 7 HIS CB C 30.54 0.05 1
41 . 7 HIS N N 122.08 0.05 1
42 . 8 HIS H H 8.10 0.01 1
43 . 8 HIS HA H 4.51 0.01 1
44 . 8 HIS HB2 H 2.86 0.01 1
45 . 8 HIS HB3 H 2.86 0.01 1
46 . 8 HIS C C 177.52 0.05 1
47 . 8 HIS CA C 56.96 0.05 1
48 . 8 HIS CB C 30.53 0.05 1
49 . 8 HIS N N 120.63 0.05 1
50 . 9 HIS H H 8.21 0.01 1
51 . 9 HIS HA H 4.37 0.01 1
52 . 9 HIS HB2 H 3.24 0.01 1
53 . 9 HIS C C 176.13 0.05 1
54 . 9 HIS CA C 56.49 0.05 1
55 . 9 HIS CB C 30.38 0.05 1
56 . 9 HIS N N 121.11 0.05 1
57 . 10 HIS H H 8.33 0.01 1
58 . 10 HIS HA H 4.66 0.01 1
59 . 10 HIS HB2 H 2.73 0.01 1
60 . 10 HIS HB3 H 2.73 0.01 1
61 . 10 HIS C C 176.00 0.05 1
62 . 10 HIS CA C 55.94 0.05 1
63 . 10 HIS CB C 30.80 0.05 1
64 . 10 HIS N N 124.49 0.05 1
65 . 11 SER H H 8.72 0.01 1
66 . 11 SER HA H 4.46 0.01 1
67 . 11 SER HB2 H 4.04 0.01 1
68 . 11 SER HB3 H 4.04 0.01 1
69 . 11 SER C C 174.83 0.05 1
70 . 11 SER CA C 58.48 0.05 1
71 . 11 SER CB C 63.88 0.05 1
72 . 11 SER N N 121.11 0.05 1
73 . 12 SER H H 8.46 0.01 1
74 . 12 SER HA H 4.54 0.01 1
75 . 12 SER HB2 H 3.97 0.01 1
76 . 12 SER HB3 H 3.97 0.01 1
77 . 12 SER C C 176.97 0.05 1
78 . 12 SER CA C 58.64 0.05 1
79 . 12 SER CB C 63.81 0.05 1
80 . 12 SER N N 117.74 0.05 1
81 . 13 GLY H H 8.40 0.01 1
82 . 13 GLY HA2 H 4.03 0.01 1
83 . 13 GLY HA3 H 4.03 0.01 1
84 . 13 GLY C C 173.84 0.05 1
85 . 13 GLY CA C 45.29 0.05 1
86 . 13 GLY N N 110.03 0.05 1
87 . 14 LEU H H 8.03 0.01 1
88 . 14 LEU HA H 4.42 0.01 1
89 . 14 LEU HB2 H 1.87 0.01 2
90 . 14 LEU HB3 H 1.67 0.01 2
91 . 14 LEU HG H 1.34 0.01 1
92 . 14 LEU HD1 H 1.16 0.01 1
93 . 14 LEU HD2 H 1.16 0.01 1
94 . 14 LEU C C 177.06 0.05 1
95 . 14 LEU CA C 55.07 0.05 1
96 . 14 LEU CB C 42.39 0.05 1
97 . 14 LEU CG C 26.93 0.05 1
98 . 14 LEU CD1 C 24.88 0.05 1
99 . 14 LEU CD2 C 23.36 0.05 1
100 . 14 LEU N N 121.11 0.05 1
101 . 15 VAL H H 8.07 0.01 1
102 . 15 VAL HA H 4.10 0.01 1
103 . 15 VAL HB H 1.96 0.01 1
104 . 15 VAL HG1 H 0.95 0.01 1
105 . 15 VAL HG2 H 0.85 0.01 1
106 . 15 VAL CA C 59.61 0.05 1
107 . 15 VAL CB C 32.67 0.05 1
108 . 15 VAL N N 121.60 0.05 1
109 . 16 PRO HA H 4.45 0.01 1
110 . 16 PRO HB2 H 2.14 0.01 1
111 . 16 PRO HB3 H 2.14 0.01 1
112 . 16 PRO HG2 H 1.96 0.01 2
113 . 16 PRO HG3 H 1.69 0.01 2
114 . 16 PRO HD2 H 3.24 0.01 1
115 . 16 PRO HD3 H 3.24 0.01 1
116 . 16 PRO C C 176.12 0.05 1
117 . 16 PRO CA C 63.10 0.05 1
118 . 16 PRO CB C 31.98 0.05 1
119 . 16 PRO CG C 24.06 0.05 1
120 . 16 PRO CD C 51.61 0.05 1
121 . 17 ARG H H 8.45 0.01 1
122 . 17 ARG HA H 4.40 0.01 1
123 . 17 ARG HB2 H 1.74 0.01 1
124 . 17 ARG HB3 H 1.74 0.01 1
125 . 17 ARG HG2 H 1.61 0.01 1
126 . 17 ARG HG3 H 1.61 0.01 1
127 . 17 ARG HD2 H 3.24 0.01 2
128 . 17 ARG HD3 H 3.00 0.01 2
129 . 17 ARG C C 177.12 0.05 1
130 . 17 ARG CA C 56.31 0.05 1
131 . 17 ARG CB C 30.78 0.05 1
132 . 17 ARG CG C 27.07 0.05 1
133 . 17 ARG CD C 43.34 0.05 1
134 . 17 ARG N N 122.56 0.05 1
135 . 18 GLY H H 8.51 0.01 1
136 . 18 GLY HA2 H 4.03 0.01 1
137 . 18 GLY HA3 H 4.03 0.01 1
138 . 18 GLY C C 174.33 0.05 1
139 . 18 GLY CA C 45.38 0.05 1
140 . 18 GLY N N 110.03 0.05 1
141 . 19 SER H H 8.24 0.01 1
142 . 19 SER HA H 4.70 0.01 1
143 . 19 SER HB2 H 3.65 0.01 1
144 . 19 SER HB3 H 3.65 0.01 1
145 . 19 SER C C 175.86 0.05 1
146 . 19 SER CA C 58.52 0.05 1
147 . 19 SER CB C 63.89 0.05 1
148 . 19 SER N N 115.81 0.05 1
149 . 20 HIS H H 8.81 0.01 1
150 . 20 HIS HA H 4.51 0.01 1
151 . 20 HIS HB2 H 2.93 0.01 1
152 . 20 HIS HB3 H 2.93 0.01 1
153 . 20 HIS C C 174.45 0.05 1
154 . 20 HIS CA C 56.83 0.05 1
155 . 20 HIS CB C 33.09 0.05 1
156 . 20 HIS N N 123.04 0.05 1
157 . 21 MET H H 8.23 0.01 1
158 . 21 MET HA H 4.30 0.01 1
159 . 21 MET HB2 H 2.24 0.01 1
160 . 21 MET HB3 H 2.24 0.01 1
161 . 21 MET HG2 H 2.64 0.01 2
162 . 21 MET HG3 H 2.49 0.01 2
163 . 21 MET C C 175.89 0.05 1
164 . 21 MET CA C 55.62 0.05 1
165 . 21 MET CB C 32.97 0.05 1
166 . 21 MET CG C 31.98 0.05 1
167 . 21 MET N N 121.11 0.05 1
168 . 22 THR H H 8.13 0.01 1
169 . 22 THR HA H 4.41 0.01 1
170 . 22 THR HB H 3.98 0.01 1
171 . 22 THR HG2 H 1.25 0.01 1
172 . 22 THR C C 173.90 0.05 1
173 . 22 THR CA C 61.67 0.05 1
174 . 22 THR CB C 69.84 0.05 1
175 . 22 THR CG2 C 21.46 0.05 1
176 . 22 THR N N 114.85 0.05 1
177 . 23 PHE H H 8.38 0.01 1
178 . 23 PHE HA H 4.33 0.01 1
179 . 23 PHE HB2 H 2.85 0.01 1
180 . 23 PHE HB3 H 2.75 0.01 1
181 . 23 PHE HD1 H 7.16 0.01 1
182 . 23 PHE HD2 H 7.16 0.01 1
183 . 23 PHE HE1 H 7.41 0.01 1
184 . 23 PHE HE2 H 7.41 0.01 1
185 . 23 PHE HZ H 7.25 0.01 1
186 . 23 PHE C C 174.23 0.05 1
187 . 23 PHE CA C 58.77 0.05 1
188 . 23 PHE CB C 40.22 0.05 1
189 . 23 PHE CD1 C 132.21 0.05 1
190 . 23 PHE CD2 C 132.21 0.05 1
191 . 23 PHE CE1 C 131.83 0.05 1
192 . 23 PHE CE2 C 131.83 0.05 1
193 . 23 PHE CZ C 133.34 0.05 1
194 . 23 PHE N N 124.49 0.05 1
195 . 24 CYS H H 7.78 0.01 1
196 . 24 CYS HA H 4.57 0.01 1
197 . 24 CYS HB2 H 3.23 0.01 1
198 . 24 CYS HB3 H 2.86 0.01 1
199 . 24 CYS C C 174.48 0.05 1
200 . 24 CYS CA C 57.19 0.05 1
201 . 24 CYS CB C 28.75 0.05 1
202 . 24 CYS N N 126.42 0.05 1
203 . 25 LEU H H 8.87 0.01 1
204 . 25 LEU HA H 4.52 0.01 1
205 . 25 LEU HB2 H 2.02 0.01 1
206 . 25 LEU HB3 H 1.96 0.01 1
207 . 25 LEU HG H 1.73 0.01 1
208 . 25 LEU HD1 H 0.93 0.01 1
209 . 25 LEU HD2 H 0.79 0.01 1
210 . 25 LEU C C 175.72 0.05 1
211 . 25 LEU CA C 58.43 0.05 1
212 . 25 LEU CB C 41.84 0.05 1
213 . 25 LEU CG C 25.82 0.05 1
214 . 25 LEU CD1 C 24.17 0.05 1
215 . 25 LEU CD2 C 23.37 0.05 1
216 . 25 LEU N N 129.31 0.05 1
217 . 26 GLU H H 8.51 0.01 1
218 . 26 GLU HA H 4.65 0.01 1
219 . 26 GLU HB2 H 2.07 0.01 1
220 . 26 GLU HB3 H 2.03 0.01 1
221 . 26 GLU HG2 H 2.35 0.01 1
222 . 26 GLU HG3 H 2.35 0.01 1
223 . 26 GLU C C 178.74 0.05 1
224 . 26 GLU CA C 60.32 0.05 1
225 . 26 GLU CB C 29.34 0.05 1
226 . 26 GLU CG C 32.88 0.05 1
227 . 26 GLU N N 116.78 0.05 1
228 . 27 THR H H 7.67 0.01 1
229 . 27 THR HA H 4.21 0.01 1
230 . 27 THR HB H 4.14 0.01 1
231 . 27 THR HG2 H 1.22 0.01 1
232 . 27 THR C C 176.12 0.05 1
233 . 27 THR CA C 65.73 0.05 1
234 . 27 THR CB C 68.52 0.05 1
235 . 27 THR CG2 C 21.95 0.05 1
236 . 27 THR N N 115.33 0.05 1
237 . 28 TYR H H 8.07 0.01 1
238 . 28 TYR HA H 4.05 0.01 1
239 . 28 TYR HB2 H 3.06 0.01 1
240 . 28 TYR HB3 H 2.87 0.01 1
241 . 28 TYR HD1 H 7.24 0.01 3
242 . 28 TYR HD2 H 7.15 0.01 3
243 . 28 TYR HE1 H 6.81 0.01 3
244 . 28 TYR HE2 H 6.72 0.01 3
245 . 28 TYR C C 177.79 0.05 1
246 . 28 TYR CA C 62.05 0.05 1
247 . 28 TYR CB C 39.02 0.05 1
248 . 28 TYR CD1 C 133.32 0.05 3
249 . 28 TYR CD2 C 130.83 0.05 3
250 . 28 TYR CE1 C 119.59 0.05 3
251 . 28 TYR CE2 C 118.20 0.05 3
252 . 28 TYR N N 123.52 0.05 1
253 . 29 LEU H H 8.29 0.01 1
254 . 29 LEU HA H 3.94 0.01 1
255 . 29 LEU HB2 H 1.86 0.01 1
256 . 29 LEU HB3 H 1.25 0.01 1
257 . 29 LEU HG H 1.20 0.01 1
258 . 29 LEU HD1 H 0.91 0.01 1
259 . 29 LEU HD2 H 0.69 0.01 1
260 . 29 LEU C C 179.20 0.05 1
261 . 29 LEU CA C 56.75 0.05 1
262 . 29 LEU CB C 41.06 0.05 1
263 . 29 LEU CG C 33.31 0.05 1
264 . 29 LEU CD1 C 25.75 0.05 1
265 . 29 LEU CD2 C 21.18 0.05 1
266 . 29 LEU N N 115.33 0.05 1
267 . 30 GLN H H 7.56 0.01 1
268 . 30 GLN HA H 4.28 0.01 1
269 . 30 GLN HB2 H 2.31 0.01 1
270 . 30 GLN HB3 H 2.25 0.01 1
271 . 30 GLN HG2 H 2.87 0.01 1
272 . 30 GLN HG3 H 2.54 0.01 1
273 . 30 GLN HE21 H 7.44 0.01 1
274 . 30 GLN HE22 H 6.80 0.01 1
275 . 30 GLN C C 177.27 0.05 1
276 . 30 GLN CA C 57.45 0.05 1
277 . 30 GLN CB C 29.27 0.05 1
278 . 30 GLN CG C 33.98 0.05 1
279 . 30 GLN CD C 180.37 0.05 1
280 . 30 GLN N N 116.29 0.05 1
281 . 30 GLN NE2 N 110.73 0.05 1
282 . 31 GLN H H 7.85 0.01 1
283 . 31 GLN HA H 4.37 0.01 1
284 . 31 GLN HB2 H 1.98 0.01 1
285 . 31 GLN HB3 H 1.95 0.01 1
286 . 31 GLN HG2 H 2.34 0.01 1
287 . 31 GLN HG3 H 2.05 0.01 1
288 . 31 GLN HE21 H 7.51 0.01 1
289 . 31 GLN HE22 H 6.88 0.01 1
290 . 31 GLN C C 175.97 0.05 1
291 . 31 GLN CA C 56.09 0.05 1
292 . 31 GLN CB C 29.68 0.05 1
293 . 31 GLN CG C 33.77 0.05 1
294 . 31 GLN CD C 183.48 0.05 1
295 . 31 GLN N N 115.81 0.05 1
296 . 31 GLN NE2 N 111.12 0.05 1
297 . 32 SER H H 8.22 0.01 1
298 . 32 SER HA H 4.36 0.01 1
299 . 32 SER HB2 H 3.62 0.01 1
300 . 32 SER HB3 H 3.47 0.01 1
301 . 32 SER C C 174.79 0.05 1
302 . 32 SER CA C 58.31 0.05 1
303 . 32 SER CB C 63.70 0.05 1
304 . 32 SER N N 114.85 0.05 1
305 . 33 GLY H H 8.16 0.01 1
306 . 33 GLY HA2 H 4.18 0.01 1
307 . 33 GLY HA3 H 4.18 0.01 1
308 . 33 GLY C C 174.45 0.05 1
309 . 33 GLY CA C 44.94 0.05 1
310 . 33 GLY N N 110.03 0.05 1
311 . 34 GLU H H 8.29 0.01 1
312 . 34 GLU HA H 4.46 0.01 1
313 . 34 GLU HB2 H 2.05 0.01 1
314 . 34 GLU HB3 H 1.64 0.01 1
315 . 34 GLU HG2 H 3.09 0.01 1
316 . 34 GLU HG3 H 2.78 0.01 1
317 . 34 GLU C C 179.22 0.05 1
318 . 34 GLU CA C 55.97 0.05 1
319 . 34 GLU CB C 29.12 0.05 1
320 . 34 GLU CG C 36.26 0.05 1
321 . 34 GLU N N 120.63 0.05 1
322 . 35 TYR H H 7.39 0.01 1
323 . 35 TYR HA H 5.02 0.01 1
324 . 35 TYR HB2 H 3.42 0.01 1
325 . 35 TYR HB3 H 3.07 0.01 1
326 . 35 TYR HD1 H 7.22 0.01 1
327 . 35 TYR HD2 H 7.22 0.01 1
328 . 35 TYR HE1 H 6.87 0.01 1
329 . 35 TYR HE2 H 6.87 0.01 1
330 . 35 TYR C C 173.31 0.05 1
331 . 35 TYR CA C 56.54 0.05 1
332 . 35 TYR CB C 39.23 0.05 1
333 . 35 TYR CD1 C 133.15 0.05 1
334 . 35 TYR CD2 C 133.15 0.05 1
335 . 35 TYR CE1 C 119.42 0.05 1
336 . 35 TYR CE2 C 119.42 0.05 1
337 . 35 TYR N N 116.29 0.05 1
338 . 36 GLU H H 9.07 0.01 1
339 . 36 GLU HA H 4.67 0.01 1
340 . 36 GLU HB2 H 1.93 0.01 1
341 . 36 GLU HB3 H 1.74 0.01 1
342 . 36 GLU HG2 H 2.48 0.01 1
343 . 36 GLU HG3 H 2.10 0.01 1
344 . 36 GLU C C 175.00 0.05 1
345 . 36 GLU CA C 54.93 0.05 1
346 . 36 GLU CB C 33.38 0.05 1
347 . 36 GLU CG C 35.92 0.05 1
348 . 36 GLU N N 119.19 0.05 1
349 . 37 ILE H H 8.78 0.01 1
350 . 37 ILE HA H 4.80 0.01 1
351 . 37 ILE HB H 1.70 0.01 1
352 . 37 ILE HG12 H 1.46 0.01 1
353 . 37 ILE HG13 H 1.17 0.01 1
354 . 37 ILE HG2 H 0.91 0.01 1
355 . 37 ILE HD1 H 0.72 0.01 1
356 . 37 ILE C C 176.22 0.05 1
357 . 37 ILE CA C 59.88 0.05 1
358 . 37 ILE CB C 38.25 0.05 1
359 . 37 ILE CG2 C 17.92 0.05 1
360 . 37 ILE N N 124.01 0.05 1
361 . 38 HIS H H 8.62 0.01 1
362 . 38 HIS HA H 4.29 0.01 1
363 . 38 HIS HB2 H 2.86 0.01 1
364 . 38 HIS HB3 H 2.64 0.01 1
365 . 38 HIS HD2 H 7.16 0.01 1
366 . 38 HIS HE1 H 8.53 0.01 1
367 . 38 HIS C C 177.32 0.05 1
368 . 38 HIS CA C 57.49 0.05 1
369 . 38 HIS CB C 28.87 0.05 1
370 . 38 HIS CD2 C 120.37 0.05 1
371 . 38 HIS CE1 C 136.86 0.05 1
372 . 38 HIS N N 125.93 0.05 1
373 . 39 MET H H 7.85 0.01 1
374 . 39 MET HA H 4.35 0.01 1
375 . 39 MET HB2 H 1.86 0.01 1
376 . 39 MET HB3 H 1.86 0.01 1
377 . 39 MET HG2 H 2.25 0.01 1
378 . 39 MET HG3 H 2.25 0.01 1
379 . 39 MET C C 175.88 0.05 1
380 . 39 MET CA C 56.13 0.05 1
381 . 39 MET CB C 29.79 0.05 1
382 . 39 MET CG C 32.16 0.05 1
383 . 39 MET CE C 19.23 0.05 1
384 . 39 MET N N 116.78 0.05 1
385 . 40 LYS H H 8.36 0.01 1
386 . 40 LYS HA H 4.10 0.01 1
387 . 40 LYS HB2 H 2.07 0.01 1
388 . 40 LYS HB3 H 2.07 0.01 1
389 . 40 LYS HG2 H 1.45 0.01 1
390 . 40 LYS HG3 H 1.45 0.01 1
391 . 40 LYS HD2 H 1.89 0.01 1
392 . 40 LYS HD3 H 1.89 0.01 1
393 . 40 LYS HE2 H 3.43 0.01 1
394 . 40 LYS HE3 H 3.43 0.01 1
395 . 40 LYS C C 177.58 0.05 1
396 . 40 LYS CA C 55.30 0.05 1
397 . 40 LYS CB C 31.08 0.05 1
398 . 40 LYS CG C 24.89 0.05 1
399 . 40 LYS CD C 26.97 0.05 1
400 . 40 LYS CE C 42.41 0.05 1
401 . 40 LYS N N 121.60 0.05 1
402 . 41 ARG H H 8.06 0.01 1
403 . 41 ARG HA H 4.64 0.01 1
404 . 41 ARG HB2 H 1.93 0.01 1
405 . 41 ARG HB3 H 1.72 0.01 1
406 . 41 ARG HG2 H 1.46 0.01 1
407 . 41 ARG HG3 H 1.46 0.01 1
408 . 41 ARG HD2 H 3.25 0.01 2
409 . 41 ARG HD3 H 3.06 0.01 2
410 . 41 ARG C C 176.06 0.05 1
411 . 41 ARG CA C 55.10 0.05 1
412 . 41 ARG CB C 33.06 0.05 1
413 . 41 ARG CG C 27.27 0.05 1
414 . 41 ARG CD C 44.26 0.05 1
415 . 41 ARG N N 119.67 0.05 1
416 . 42 ALA H H 8.95 0.01 1
417 . 42 ALA HA H 4.89 0.01 1
418 . 42 ALA HB H 1.40 0.01 1
419 . 42 ALA C C 177.31 0.05 1
420 . 42 ALA CA C 50.57 0.05 1
421 . 42 ALA CB C 23.04 0.05 1
422 . 42 ALA N N 124.49 0.05 1
423 . 43 GLY H H 8.54 0.01 1
424 . 43 GLY HA2 H 4.44 0.01 2
425 . 43 GLY HA3 H 4.07 0.01 2
426 . 43 GLY C C 174.20 0.05 1
427 . 43 GLY CA C 44.83 0.05 1
428 . 43 GLY N N 105.69 0.05 1
429 . 44 PHE H H 8.27 0.01 1
430 . 44 PHE HA H 4.72 0.01 1
431 . 44 PHE HB2 H 2.79 0.01 1
432 . 44 PHE HB3 H 2.63 0.01 1
433 . 44 PHE HD1 H 6.97 0.01 1
434 . 44 PHE HD2 H 6.97 0.01 1
435 . 44 PHE HE1 H 7.34 0.01 1
436 . 44 PHE HE2 H 7.34 0.01 1
437 . 44 PHE HZ H 6.98 0.01 1
438 . 44 PHE C C 175.95 0.05 1
439 . 44 PHE CA C 63.71 0.05 1
440 . 44 PHE CB C 39.71 0.05 1
441 . 44 PHE CD1 C 132.46 0.05 1
442 . 44 PHE CD2 C 132.46 0.05 1
443 . 44 PHE CE1 C 132.30 0.05 1
444 . 44 PHE CE2 C 132.30 0.05 1
445 . 44 PHE CZ C 130.85 0.05 1
446 . 44 PHE N N 120.15 0.05 1
447 . 45 ARG H H 8.98 0.01 1
448 . 45 ARG HA H 4.07 0.01 1
449 . 45 ARG HB2 H 2.73 0.01 1
450 . 45 ARG HB3 H 2.73 0.01 1
451 . 45 ARG HG2 H 1.93 0.01 1
452 . 45 ARG HG3 H 1.31 0.01 1
453 . 45 ARG HD2 H 3.90 0.01 1
454 . 45 ARG HD3 H 3.36 0.01 1
455 . 45 ARG C C 179.08 0.05 1
456 . 45 ARG CA C 59.37 0.05 1
457 . 45 ARG CB C 29.03 0.05 1
458 . 45 ARG CG C 27.05 0.05 1
459 . 45 ARG CD C 43.53 0.05 1
460 . 45 ARG N N 116.78 0.05 1
461 . 46 GLU H H 8.42 0.01 1
462 . 46 GLU HA H 4.06 0.01 1
463 . 46 GLU HB2 H 2.35 0.01 1
464 . 46 GLU HB3 H 2.35 0.01 1
465 . 46 GLU HG2 H 2.53 0.01 1
466 . 46 GLU HG3 H 2.53 0.01 1
467 . 46 GLU C C 179.55 0.05 1
468 . 46 GLU CA C 59.85 0.05 1
469 . 46 GLU CB C 28.81 0.05 1
470 . 46 GLU CG C 37.18 0.05 1
471 . 46 GLU N N 119.67 0.05 1
472 . 47 CYS H H 7.43 0.01 1
473 . 47 CYS HA H 4.16 0.01 1
474 . 47 CYS HB2 H 2.80 0.01 1
475 . 47 CYS HB3 H 2.80 0.01 1
476 . 47 CYS C C 176.13 0.05 1
477 . 47 CYS CA C 62.98 0.05 1
478 . 47 CYS CB C 27.30 0.05 1
479 . 47 CYS N N 119.67 0.05 1
480 . 48 ALA H H 8.54 0.01 1
481 . 48 ALA HA H 4.01 0.01 1
482 . 48 ALA HB H 1.26 0.01 1
483 . 48 ALA C C 178.64 0.05 1
484 . 48 ALA CA C 55.03 0.05 1
485 . 48 ALA CB C 17.89 0.05 1
486 . 48 ALA N N 117.26 0.05 1
487 . 49 ALA H H 8.00 0.01 1
488 . 49 ALA HA H 4.08 0.01 1
489 . 49 ALA HB H 1.47 0.01 1
490 . 49 ALA C C 179.08 0.05 1
491 . 49 ALA CA C 54.62 0.05 1
492 . 49 ALA CB C 17.91 0.05 1
493 . 49 ALA N N 117.74 0.05 1
494 . 50 MET H H 7.37 0.01 1
495 . 50 MET HA H 4.13 0.01 1
496 . 50 MET HB2 H 2.02 0.01 1
497 . 50 MET HB3 H 1.97 0.01 1
498 . 50 MET HG2 H 2.45 0.01 1
499 . 50 MET HG3 H 2.19 0.01 1
500 . 50 MET C C 177.80 0.05 1
501 . 50 MET CA C 59.04 0.05 1
502 . 50 MET CB C 32.29 0.05 1
503 . 50 MET CG C 36.31 0.05 1
504 . 50 MET N N 117.74 0.05 1
505 . 51 ILE H H 7.78 0.01 1
506 . 51 ILE HA H 4.04 0.01 1
507 . 51 ILE HB H 1.93 0.01 1
508 . 51 ILE HG12 H 1.89 0.01 1
509 . 51 ILE HG13 H 1.81 0.01 1
510 . 51 ILE HG2 H 1.01 0.01 1
511 . 51 ILE HD1 H 0.72 0.01 1
512 . 51 ILE C C 177.23 0.05 1
513 . 51 ILE CA C 66.18 0.05 1
514 . 51 ILE CB C 37.84 0.05 1
515 . 51 ILE CG2 C 16.86 0.05 1
516 . 51 ILE N N 120.15 0.05 1
517 . 52 GLU H H 7.98 0.01 1
518 . 52 GLU HA H 3.98 0.01 1
519 . 52 GLU HB2 H 2.29 0.01 1
520 . 52 GLU HB3 H 2.29 0.01 1
521 . 52 GLU HG2 H 2.52 0.01 1
522 . 52 GLU HG3 H 2.53 0.01 1
523 . 52 GLU C C 178.57 0.05 1
524 . 52 GLU CA C 59.28 0.05 1
525 . 52 GLU CB C 28.69 0.05 1
526 . 52 GLU CG C 35.98 0.05 1
527 . 52 GLU N N 114.37 0.05 1
528 . 53 LYS H H 7.47 0.01 1
529 . 53 LYS HA H 4.35 0.01 1
530 . 53 LYS HB2 H 1.94 0.01 1
531 . 53 LYS HB3 H 1.94 0.01 1
532 . 53 LYS HG2 H 1.51 0.01 1
533 . 53 LYS HG3 H 1.29 0.01 1
534 . 53 LYS HD2 H 1.72 0.01 1
535 . 53 LYS HD3 H 1.72 0.01 1
536 . 53 LYS HE2 H 3.03 0.01 1
537 . 53 LYS HE3 H 3.03 0.01 1
538 . 53 LYS C C 178.61 0.05 1
539 . 53 LYS CA C 57.66 0.05 1
540 . 53 LYS CB C 33.65 0.05 1
541 . 53 LYS CG C 24.69 0.05 1
542 . 53 LYS CD C 29.03 0.05 1
543 . 53 LYS N N 116.29 0.05 1
544 . 54 LYS H H 8.36 0.01 1
545 . 54 LYS HA H 4.23 0.01 1
546 . 54 LYS HB2 H 2.79 0.01 1
547 . 54 LYS HB3 H 2.54 0.01 1
548 . 54 LYS HG2 H 1.59 0.01 2
549 . 54 LYS HG3 H 1.34 0.01 2
550 . 54 LYS HD2 H 2.31 0.01 1
551 . 54 LYS HD3 H 2.31 0.01 1
552 . 54 LYS HE2 H 3.52 0.01 1
553 . 54 LYS HE3 H 3.52 0.01 1
554 . 54 LYS C C 177.52 0.05 1
555 . 54 LYS CA C 57.19 0.05 1
556 . 54 LYS CB C 34.65 0.05 1
557 . 54 LYS CG C 25.49 0.05 1
558 . 54 LYS CD C 28.76 0.05 1
559 . 54 LYS CE C 41.59 0.05 1
560 . 54 LYS N N 116.78 0.05 1
561 . 55 ALA H H 8.24 0.01 1
562 . 55 ALA HA H 4.36 0.01 1
563 . 55 ALA HB H 1.17 0.01 1
564 . 55 ALA C C 178.20 0.05 1
565 . 55 ALA CA C 52.23 0.05 1
566 . 55 ALA CB C 20.94 0.05 1
567 . 55 ALA N N 120.63 0.05 1
568 . 56 ARG H H 9.00 0.01 1
569 . 56 ARG HA H 4.08 0.01 1
570 . 56 ARG HB2 H 2.05 0.01 1
571 . 56 ARG HB3 H 2.05 0.01 1
572 . 56 ARG HG2 H 1.81 0.01 1
573 . 56 ARG HG3 H 1.81 0.01 1
574 . 56 ARG HD2 H 3.32 0.01 1
575 . 56 ARG HD3 H 3.32 0.01 1
576 . 56 ARG C C 175.72 0.05 1
577 . 56 ARG CA C 58.73 0.05 1
578 . 56 ARG CB C 29.49 0.05 1
579 . 56 ARG CG C 27.20 0.05 1
580 . 56 ARG CD C 43.11 0.05 1
581 . 56 ARG N N 121.60 0.05 1
582 . 57 ARG H H 7.57 0.01 1
583 . 57 ARG HA H 4.60 0.01 1
584 . 57 ARG HB2 H 1.97 0.01 1
585 . 57 ARG HB3 H 1.77 0.01 1
586 . 57 ARG HG2 H 1.45 0.01 1
587 . 57 ARG HG3 H 1.39 0.01 1
588 . 57 ARG HD2 H 3.71 0.01 1
589 . 57 ARG HD3 H 3.71 0.01 1
590 . 57 ARG C C 174.95 0.05 1
591 . 57 ARG CA C 54.98 0.05 1
592 . 57 ARG CB C 33.11 0.05 1
593 . 57 ARG CG C 27.23 0.05 1
594 . 57 ARG CD C 44.17 0.05 1
595 . 57 ARG N N 116.78 0.05 1
596 . 58 VAL H H 8.83 0.01 1
597 . 58 VAL HA H 4.86 0.01 1
598 . 58 VAL HB H 1.80 0.01 1
599 . 58 VAL HG1 H 0.89 0.01 1
600 . 58 VAL HG2 H 0.62 0.01 1
601 . 58 VAL C C 175.93 0.05 1
602 . 58 VAL CA C 61.06 0.05 1
603 . 58 VAL CB C 34.33 0.05 1
604 . 58 VAL CG1 C 23.32 0.05 1
605 . 58 VAL CG2 C 21.69 0.05 1
606 . 58 VAL N N 125.45 0.05 1
607 . 59 VAL H H 8.66 0.01 1
608 . 59 VAL HA H 4.66 0.01 1
609 . 59 VAL HB H 2.26 0.01 1
610 . 59 VAL HG1 H 0.83 0.01 1
611 . 59 VAL HG2 H 0.62 0.01 1
612 . 59 VAL C C 173.66 0.05 1
613 . 59 VAL CA C 58.96 0.05 1
614 . 59 VAL CB C 33.91 0.05 1
615 . 59 VAL CG1 C 21.32 0.05 1
616 . 59 VAL CG2 C 18.24 0.05 1
617 . 59 VAL N N 120.63 0.05 1
618 . 60 HIS H H 8.87 0.01 1
619 . 60 HIS HA H 5.87 0.01 1
620 . 60 HIS HB2 H 3.24 0.01 1
621 . 60 HIS HB3 H 3.02 0.01 1
622 . 60 HIS HD2 H 7.22 0.01 1
623 . 60 HIS HE1 H 8.36 0.01 1
624 . 60 HIS C C 174.20 0.05 1
625 . 60 HIS CA C 54.91 0.05 1
626 . 60 HIS CB C 31.71 0.05 1
627 . 60 HIS CD2 C 119.61 0.05 1
628 . 60 HIS CE1 C 137.37 0.05 1
629 . 60 HIS N N 117.26 0.05 1
630 . 61 ILE H H 8.55 0.01 1
631 . 61 ILE HA H 4.98 0.01 1
632 . 61 ILE HB H 2.10 0.01 1
633 . 61 ILE HG12 H 1.34 0.01 1
634 . 61 ILE HG13 H 1.34 0.01 1
635 . 61 ILE HG2 H 0.85 0.01 1
636 . 61 ILE HD1 H 0.80 0.01 1
637 . 61 ILE C C 175.40 0.05 1
638 . 61 ILE CA C 58.71 0.05 1
639 . 61 ILE CB C 41.76 0.05 1
640 . 61 ILE CG2 C 17.40 0.05 1
641 . 61 ILE N N 113.88 0.05 1
642 . 62 LYS H H 9.03 0.01 1
643 . 62 LYS HA H 4.56 0.01 1
644 . 62 LYS HB2 H 2.02 0.01 1
645 . 62 LYS HB3 H 2.02 0.01 1
646 . 62 LYS HG2 H 1.57 0.01 1
647 . 62 LYS HG3 H 1.57 0.01 1
648 . 62 LYS HD2 H 1.74 0.01 1
649 . 62 LYS HD3 H 1.74 0.01 1
650 . 62 LYS HE2 H 2.32 0.01 1
651 . 62 LYS HE3 H 2.32 0.01 1
652 . 62 LYS CA C 54.50 0.05 1
653 . 62 LYS CB C 32.07 0.05 1
654 . 62 LYS N N 123.52 0.05 1
655 . 63 PRO HA H 4.22 0.01 1
656 . 63 PRO HB2 H 2.26 0.01 1
657 . 63 PRO HB3 H 2.04 0.01 1
658 . 63 PRO HG2 H 1.76 0.01 1
659 . 63 PRO HG3 H 1.58 0.01 1
660 . 63 PRO HD2 H 3.22 0.01 1
661 . 63 PRO HD3 H 3.11 0.01 1
662 . 63 PRO C C 178.01 0.05 1
663 . 63 PRO CA C 63.62 0.05 1
664 . 63 PRO CB C 31.42 0.05 1
665 . 64 GLY H H 9.15 0.01 1
666 . 64 GLY HA2 H 4.32 0.01 1
667 . 64 GLY HA3 H 4.32 0.01 1
668 . 64 GLY C C 173.74 0.05 1
669 . 64 GLY CA C 45.00 0.05 1
670 . 64 GLY N N 112.92 0.05 1
671 . 65 GLU H H 7.81 0.01 1
672 . 65 GLU HA H 4.15 0.01 1
673 . 65 GLU HB2 H 2.14 0.01 1
674 . 65 GLU HB3 H 1.99 0.01 1
675 . 65 GLU HG2 H 2.35 0.01 1
676 . 65 GLU HG3 H 2.35 0.01 1
677 . 65 GLU C C 175.12 0.05 1
678 . 65 GLU CA C 56.48 0.05 1
679 . 65 GLU CB C 31.06 0.05 1
680 . 65 GLU CG C 32.70 0.05 1
681 . 65 GLU N N 121.60 0.05 1
682 . 66 LYS H H 8.38 0.01 1
683 . 66 LYS HA H 4.91 0.01 1
684 . 66 LYS HB2 H 1.67 0.01 1
685 . 66 LYS HB3 H 1.67 0.01 1
686 . 66 LYS HG2 H 1.12 0.01 1
687 . 66 LYS HG3 H 1.12 0.01 1
688 . 66 LYS HD2 H 1.52 0.01 2
689 . 66 LYS HD3 H 1.37 0.01 2
690 . 66 LYS HE2 H 2.99 0.01 1
691 . 66 LYS HE3 H 2.99 0.01 1
692 . 66 LYS C C 176.27 0.05 1
693 . 66 LYS CA C 55.64 0.05 1
694 . 66 LYS CB C 33.66 0.05 1
695 . 66 LYS CG C 25.54 0.05 1
696 . 66 LYS CD C 29.56 0.05 1
697 . 66 LYS CE C 43.63 0.05 1
698 . 66 LYS N N 123.04 0.05 1
699 . 67 ILE H H 8.81 0.01 1
700 . 67 ILE HA H 4.37 0.01 1
701 . 67 ILE HB H 1.93 0.01 1
702 . 67 ILE HG12 H 1.72 0.01 1
703 . 67 ILE HG13 H 1.72 0.01 1
704 . 67 ILE HG2 H 0.88 0.01 1
705 . 67 ILE HD1 H 0.76 0.01 1
706 . 67 ILE C C 174.75 0.05 1
707 . 67 ILE CA C 58.30 0.05 1
708 . 67 ILE CB C 38.93 0.05 1
709 . 67 ILE CG2 C 16.99 0.05 1
710 . 67 ILE N N 124.49 0.05 1
711 . 68 LEU H H 9.46 0.01 1
712 . 68 LEU HA H 3.89 0.01 1
713 . 68 LEU HB2 H 1.99 0.01 1
714 . 68 LEU HB3 H 1.99 0.01 1
715 . 68 LEU HG H 1.68 0.01 1
716 . 68 LEU HD1 H 0.80 0.01 1
717 . 68 LEU HD2 H 0.66 0.01 1
718 . 68 LEU C C 176.82 0.05 1
719 . 68 LEU CA C 55.51 0.05 1
720 . 68 LEU CB C 39.00 0.05 1
721 . 68 LEU CG C 26.86 0.05 1
722 . 68 LEU CD1 C 25.87 0.05 1
723 . 68 LEU CD2 C 22.76 0.05 1
724 . 68 LEU N N 122.56 0.05 1
725 . 69 GLY H H 8.41 0.01 1
726 . 69 GLY HA2 H 4.36 0.01 2
727 . 69 GLY HA3 H 3.64 0.01 2
728 . 69 GLY C C 173.93 0.05 1
729 . 69 GLY CA C 45.87 0.05 1
730 . 69 GLY N N 101.51 0.05 1
731 . 70 ALA H H 8.24 0.01 1
732 . 70 ALA HA H 4.84 0.01 1
733 . 70 ALA HB H 1.55 0.01 1
734 . 70 ALA C C 175.86 0.05 1
735 . 70 ALA CA C 50.46 0.05 1
736 . 70 ALA CB C 21.78 0.05 1
737 . 70 ALA N N 124.97 0.05 1
738 . 71 ARG H H 8.61 0.01 1
739 . 71 ARG HA H 4.29 0.01 1
740 . 71 ARG HB2 H 1.79 0.01 1
741 . 71 ARG HB3 H 1.71 0.01 1
742 . 71 ARG HG2 H 1.50 0.01 1
743 . 71 ARG HG3 H 1.50 0.01 1
744 . 71 ARG HD2 H 3.28 0.01 1
745 . 71 ARG HD3 H 3.28 0.01 1
746 . 71 ARG C C 176.22 0.05 1
747 . 71 ARG CA C 56.56 0.05 1
748 . 71 ARG CB C 30.11 0.05 1
749 . 71 ARG CG C 28.08 0.05 1
750 . 71 ARG CD C 43.49 0.05 1
751 . 71 ARG N N 120.63 0.05 1
752 . 72 ILE H H 8.56 0.01 1
753 . 72 ILE HA H 4.36 0.01 1
754 . 72 ILE HB H 1.99 0.01 1
755 . 72 ILE HG12 H 1.52 0.01 1
756 . 72 ILE HG13 H 1.31 0.01 1
757 . 72 ILE HG2 H 1.07 0.01 1
758 . 72 ILE HD1 H 0.79 0.01 1
759 . 72 ILE C C 176.65 0.05 1
760 . 72 ILE CA C 58.74 0.05 1
761 . 72 ILE CB C 34.64 0.05 1
762 . 72 ILE CG2 C 17.55 0.05 1
763 . 72 ILE N N 127.86 0.05 1
764 . 73 ILE H H 7.57 0.01 1
765 . 73 ILE HA H 4.28 0.01 1
766 . 73 ILE HB H 1.89 0.01 1
767 . 73 ILE HG12 H 1.34 0.01 1
768 . 73 ILE HG13 H 1.34 0.01 1
769 . 73 ILE HG2 H 1.13 0.01 1
770 . 73 ILE HD1 H 0.86 0.01 1
771 . 73 ILE C C 174.32 0.05 1
772 . 73 ILE CA C 60.24 0.05 1
773 . 73 ILE CB C 39.29 0.05 1
774 . 73 ILE CG2 C 17.64 0.05 1
775 . 73 ILE CD1 C 13.27 0.05 1
776 . 73 ILE N N 123.52 0.05 1
777 . 74 GLY H H 7.37 0.01 1
778 . 74 GLY HA2 H 2.99 0.01 1
779 . 74 GLY HA3 H 2.99 0.01 1
780 . 74 GLY C C 170.50 0.05 1
781 . 74 GLY CA C 44.59 0.05 1
782 . 74 GLY N N 105.69 0.05 1
783 . 75 ILE H H 5.38 0.01 1
784 . 75 ILE HA H 4.30 0.01 1
785 . 75 ILE HB H 1.95 0.01 1
786 . 75 ILE HG12 H 1.62 0.01 1
787 . 75 ILE HG13 H 1.36 0.01 1
788 . 75 ILE HG2 H 0.99 0.01 1
789 . 75 ILE HD1 H 0.85 0.01 1
790 . 75 ILE CA C 57.23 0.05 1
791 . 75 ILE CB C 40.06 0.05 1
792 . 75 ILE N N 120.63 0.05 1
793 . 76 PRO HA H 4.34 0.01 1
794 . 76 PRO HB2 H 2.31 0.01 1
795 . 76 PRO HB3 H 2.21 0.01 1
796 . 76 PRO HG2 H 2.04 0.01 1
797 . 76 PRO HG3 H 2.04 0.01 1
798 . 76 PRO HD2 H 3.06 0.01 1
799 . 76 PRO HD3 H 3.06 0.01 1
800 . 77 PRO HA H 4.66 0.01 1
801 . 77 PRO HB2 H 2.40 0.01 1
802 . 77 PRO HB3 H 2.40 0.01 1
803 . 77 PRO HG2 H 1.69 0.01 1
804 . 77 PRO HG3 H 1.69 0.01 1
805 . 77 PRO HD2 H 3.62 0.01 1
806 . 77 PRO HD3 H 3.25 0.01 1
807 . 77 PRO C C 174.29 0.05 1
808 . 77 PRO CA C 59.17 0.05 1
809 . 77 PRO CB C 36.87 0.05 1
810 . 77 PRO CG C 24.60 0.05 1
811 . 77 PRO CD C 49.54 0.05 1
812 . 78 VAL H H 8.10 0.01 1
813 . 78 VAL HA H 4.42 0.01 1
814 . 78 VAL HB H 1.38 0.01 1
815 . 78 VAL HG1 H 0.89 0.01 1
816 . 78 VAL HG2 H 0.83 0.01 1
817 . 78 VAL CA C 61.86 0.05 1
818 . 78 VAL CB C 33.19 0.05 1
819 . 78 VAL N N 119.69 0.05 1
820 . 79 PRO HA H 4.85 0.01 1
821 . 79 PRO HB2 H 2.28 0.01 1
822 . 79 PRO HB3 H 2.04 0.01 1
823 . 79 PRO HG2 H 1.94 0.01 1
824 . 79 PRO HG3 H 1.74 0.01 1
825 . 79 PRO HD2 H 3.93 0.01 1
826 . 79 PRO HD3 H 3.93 0.01 1
827 . 79 PRO C C 177.04 0.05 1
828 . 79 PRO CA C 61.67 0.05 1
829 . 79 PRO CB C 32.40 0.05 1
830 . 79 PRO CG C 25.82 0.05 1
831 . 79 PRO CD C 49.17 0.05 1
832 . 80 ILE H H 8.58 0.01 1
833 . 80 ILE HA H 4.68 0.01 1
834 . 80 ILE HB H 1.86 0.01 1
835 . 80 ILE HG12 H 1.56 0.01 1
836 . 80 ILE HG13 H 1.56 0.01 1
837 . 80 ILE HG2 H 0.93 0.01 1
838 . 80 ILE HD1 H 0.84 0.01 1
839 . 80 ILE C C 176.14 0.05 1
840 . 80 ILE CA C 57.57 0.05 1
841 . 80 ILE CB C 38.69 0.05 1
842 . 80 ILE CG2 C 17.00 0.05 1
843 . 80 ILE N N 116.29 0.05 1
844 . 81 GLY H H 9.46 0.01 1
845 . 81 GLY HA2 H 4.99 0.01 1
846 . 81 GLY HA3 H 4.99 0.01 1
847 . 81 GLY C C 172.90 0.05 1
848 . 81 GLY CA C 44.77 0.05 1
849 . 81 GLY N N 111.96 0.05 1
850 . 82 ILE H H 9.35 0.01 1
851 . 82 ILE HA H 4.76 0.01 1
852 . 82 ILE HB H 1.70 0.01 1
853 . 82 ILE HG12 H 1.45 0.01 1
854 . 82 ILE HG13 H 1.17 0.01 1
855 . 82 ILE HG2 H 0.91 0.01 1
856 . 82 ILE HD1 H 0.76 0.01 1
857 . 82 ILE C C 174.44 0.05 1
858 . 82 ILE CA C 59.57 0.05 1
859 . 82 ILE CB C 41.67 0.05 1
860 . 82 ILE CG2 C 17.90 0.05 1
861 . 82 ILE N N 123.52 0.05 1
862 . 83 ASP H H 8.52 0.01 1
863 . 83 ASP HA H 4.97 0.01 1
864 . 83 ASP HB2 H 3.45 0.01 1
865 . 83 ASP HB3 H 2.69 0.01 1
866 . 83 ASP C C 177.44 0.05 1
867 . 83 ASP CA C 52.42 0.05 1
868 . 83 ASP CB C 41.27 0.05 1
869 . 83 ASP N N 125.93 0.05 1
870 . 84 GLU H H 9.40 0.01 1
871 . 84 GLU HA H 4.09 0.01 1
872 . 84 GLU HB2 H 2.03 0.01 1
873 . 84 GLU HB3 H 2.03 0.01 1
874 . 84 GLU HG2 H 2.28 0.01 1
875 . 84 GLU HG3 H 2.28 0.01 1
876 . 84 GLU C C 177.30 0.05 1
877 . 84 GLU CA C 58.81 0.05 1
878 . 84 GLU CB C 30.21 0.05 1
879 . 84 GLU CG C 38.12 0.05 1
880 . 84 GLU N N 123.52 0.05 1
881 . 85 GLU H H 8.42 0.01 1
882 . 85 GLU HA H 4.24 0.01 1
883 . 85 GLU HB2 H 1.96 0.01 1
884 . 85 GLU HB3 H 1.72 0.01 1
885 . 85 GLU HG2 H 2.46 0.01 1
886 . 85 GLU HG3 H 2.32 0.01 1
887 . 85 GLU C C 178.50 0.05 1
888 . 85 GLU CA C 58.77 0.05 1
889 . 85 GLU CB C 29.79 0.05 1
890 . 85 GLU CG C 36.44 0.05 1
891 . 85 GLU N N 120.15 0.05 1
892 . 86 ARG H H 7.88 0.01 1
893 . 86 ARG HA H 4.24 0.01 1
894 . 86 ARG HB2 H 1.89 0.01 1
895 . 86 ARG HB3 H 1.89 0.01 1
896 . 86 ARG HG2 H 1.56 0.01 1
897 . 86 ARG HG3 H 1.52 0.01 1
898 . 86 ARG HD2 H 3.24 0.01 1
899 . 86 ARG HD3 H 3.24 0.01 1
900 . 86 ARG C C 175.49 0.05 1
901 . 86 ARG CA C 56.19 0.05 1
902 . 86 ARG CB C 31.16 0.05 1
903 . 86 ARG CG C 28.33 0.05 1
904 . 86 ARG CD C 43.34 0.05 1
905 . 86 ARG N N 117.74 0.05 1
906 . 87 SER H H 7.95 0.01 1
907 . 87 SER HA H 3.92 0.01 1
908 . 87 SER HB2 H 3.66 0.01 1
909 . 87 SER HB3 H 3.66 0.01 1
910 . 87 SER C C 173.44 0.05 1
911 . 87 SER CA C 58.91 0.05 1
912 . 87 SER CB C 62.24 0.05 1
913 . 87 SER N N 115.81 0.05 1
914 . 88 THR H H 8.05 0.01 1
915 . 88 THR HA H 5.48 0.01 1
916 . 88 THR HB H 4.11 0.01 1
917 . 88 THR HG2 H 0.86 0.01 1
918 . 88 THR C C 174.23 0.05 1
919 . 88 THR CA C 58.33 0.05 1
920 . 88 THR CB C 72.10 0.05 1
921 . 88 THR CG2 C 21.51 0.05 1
922 . 88 THR N N 107.62 0.05 1
923 . 89 VAL H H 8.64 0.01 1
924 . 89 VAL HA H 5.21 0.01 1
925 . 89 VAL HB H 1.84 0.01 1
926 . 89 VAL HG1 H 0.76 0.01 1
927 . 89 VAL HG2 H 0.55 0.01 1
928 . 89 VAL C C 173.40 0.05 1
929 . 89 VAL CA C 58.92 0.05 1
930 . 89 VAL CB C 35.38 0.05 1
931 . 89 VAL CG1 C 21.45 0.05 1
932 . 89 VAL CG2 C 21.25 0.05 1
933 . 89 VAL N N 115.33 0.05 1
934 . 90 MET H H 9.42 0.01 1
935 . 90 MET HA H 5.61 0.01 1
936 . 90 MET HB2 H 2.04 0.01 1
937 . 90 MET HB3 H 2.04 0.01 1
938 . 90 MET HG2 H 2.34 0.01 1
939 . 90 MET HG3 H 2.34 0.01 1
940 . 90 MET C C 175.01 0.05 1
941 . 90 MET CA C 54.09 0.05 1
942 . 90 MET CB C 37.16 0.05 1
943 . 90 MET CG C 31.77 0.05 1
944 . 90 MET N N 125.93 0.05 1
945 . 91 ILE H H 9.17 0.01 1
946 . 91 ILE HA H 5.16 0.01 1
947 . 91 ILE HB H 1.98 0.01 1
948 . 91 ILE HG12 H 1.69 0.01 1
949 . 91 ILE HG13 H 1.69 0.01 1
950 . 91 ILE HG2 H 1.05 0.01 1
951 . 91 ILE HD1 H 0.85 0.01 1
952 . 91 ILE CA C 57.25 0.05 1
953 . 91 ILE CB C 41.97 0.05 1
954 . 91 ILE N N 120.63 0.05 1
955 . 92 PRO HA H 5.54 0.01 1
956 . 92 PRO HB2 H 2.33 0.01 1
957 . 92 PRO HB3 H 2.33 0.01 1
958 . 92 PRO HG2 H 1.42 0.01 1
959 . 92 PRO HG3 H 1.42 0.01 1
960 . 92 PRO HD2 H 3.54 0.01 1
961 . 92 PRO HD3 H 3.54 0.01 1
962 . 92 PRO C C 174.14 0.05 1
963 . 92 PRO CA C 60.45 0.05 1
964 . 92 PRO CB C 28.56 0.05 1
965 . 93 TYR H H 9.45 0.01 1
966 . 93 TYR HA H 4.87 0.01 1
967 . 93 TYR HB2 H 2.86 0.01 1
968 . 93 TYR HB3 H 2.69 0.01 1
969 . 93 TYR HD1 H 7.10 0.01 1
970 . 93 TYR HD2 H 7.10 0.01 1
971 . 93 TYR HE1 H 6.93 0.01 3
972 . 93 TYR HE2 H 6.89 0.01 3
973 . 93 TYR C C 174.31 0.05 1
974 . 93 TYR CA C 56.66 0.05 1
975 . 93 TYR CB C 41.04 0.05 1
976 . 93 TYR CD1 C 131.35 0.05 1
977 . 93 TYR CD2 C 131.35 0.05 1
978 . 93 TYR CE1 C 119.59 0.05 3
979 . 93 TYR CE2 C 118.35 0.05 3
980 . 93 TYR N N 128.34 0.05 1
981 . 94 THR H H 8.22 0.01 1
982 . 94 THR HA H 4.93 0.01 1
983 . 94 THR HB H 3.93 0.01 1
984 . 94 THR HG2 H 1.05 0.01 1
985 . 94 THR C C 175.58 0.05 1
986 . 94 THR CA C 62.61 0.05 1
987 . 94 THR CB C 69.83 0.05 1
988 . 94 THR CG2 C 21.07 0.05 1
989 . 94 THR N N 127.38 0.05 1
990 . 95 LYS H H 8.39 0.01 1
991 . 95 LYS HA H 4.86 0.01 1
992 . 95 LYS HB2 H 1.62 0.01 1
993 . 95 LYS HB3 H 1.62 0.01 1
994 . 95 LYS HG2 H 1.33 0.01 1
995 . 95 LYS HG3 H 1.33 0.01 1
996 . 95 LYS HD2 H 1.46 0.01 1
997 . 95 LYS HD3 H 1.46 0.01 1
998 . 95 LYS HE2 H 2.93 0.01 1
999 . 95 LYS HE3 H 2.93 0.01 1
1000 . 95 LYS CA C 52.56 0.05 1
1001 . 95 LYS CB C 35.17 0.05 1
1002 . 95 LYS N N 127.38 0.05 1
1003 . 96 PRO HA H 4.66 0.01 1
1004 . 96 PRO HB2 H 2.00 0.01 1
1005 . 96 PRO HB3 H 2.00 0.01 1
1006 . 96 PRO HG2 H 1.76 0.01 1
1007 . 96 PRO HG3 H 1.58 0.01 1
1008 . 96 PRO HD2 H 3.65 0.01 1
1009 . 96 PRO HD3 H 3.65 0.01 1
1010 . 96 PRO C C 176.06 0.05 1
1011 . 96 PRO CA C 61.83 0.05 1
1012 . 96 PRO CB C 33.67 0.05 1
1013 . 97 CYS H H 9.17 0.01 1
1014 . 97 CYS HA H 4.62 0.01 1
1015 . 97 CYS HB2 H 2.98 0.01 1
1016 . 97 CYS HB3 H 2.57 0.01 1
1017 . 97 CYS C C 177.42 0.05 1
1018 . 97 CYS CA C 61.86 0.05 1
1019 . 97 CYS CB C 31.55 0.05 1
1020 . 97 CYS N N 127.38 0.05 1
1021 . 98 TYR H H 8.18 0.01 1
1022 . 98 TYR HA H 4.13 0.01 1
1023 . 98 TYR HB2 H 3.19 0.01 1
1024 . 98 TYR HB3 H 2.87 0.01 1
1025 . 98 TYR HD1 H 7.14 0.01 1
1026 . 98 TYR HD2 H 7.14 0.01 1
1027 . 98 TYR HE1 H 6.86 0.01 1
1028 . 98 TYR HE2 H 6.86 0.01 1
1029 . 98 TYR C C 175.12 0.05 1
1030 . 98 TYR CA C 59.07 0.05 1
1031 . 98 TYR CB C 40.50 0.05 1
1032 . 98 TYR CD1 C 130.43 0.05 1
1033 . 98 TYR CD2 C 130.43 0.05 1
1034 . 98 TYR CE1 C 116.75 0.05 1
1035 . 98 TYR CE2 C 116.75 0.05 1
1036 . 98 TYR N N 118.70 0.05 1
1037 . 99 GLY H H 8.23 0.01 1
1038 . 99 GLY HA2 H 4.29 0.01 2
1039 . 99 GLY HA3 H 3.93 0.01 2
1040 . 99 GLY C C 172.49 0.05 1
1041 . 99 GLY CA C 45.18 0.05 1
1042 . 99 GLY N N 108.10 0.05 1
1043 . 100 THR H H 9.18 0.01 1
1044 . 100 THR HA H 5.09 0.01 1
1045 . 100 THR HB H 3.85 0.01 1
1046 . 100 THR HG2 H 1.10 0.01 1
1047 . 100 THR C C 173.38 0.05 1
1048 . 100 THR CA C 62.73 0.05 1
1049 . 100 THR CB C 70.35 0.05 1
1050 . 100 THR CG2 C 23.05 0.05 1
1051 . 100 THR N N 120.63 0.05 1
1052 . 101 ALA H H 8.74 0.01 1
1053 . 101 ALA HA H 4.60 0.01 1
1054 . 101 ALA HB H 1.49 0.01 1
1055 . 101 ALA C C 177.40 0.05 1
1056 . 101 ALA CA C 49.59 0.05 1
1057 . 101 ALA CB C 23.35 0.05 1
1058 . 101 ALA N N 126.42 0.05 1
1059 . 102 VAL H H 8.50 0.01 1
1060 . 102 VAL HA H 4.87 0.01 1
1061 . 102 VAL HB H 1.87 0.01 1
1062 . 102 VAL HG1 H 0.86 0.01 1
1063 . 102 VAL HG2 H 0.79 0.01 1
1064 . 102 VAL C C 175.19 0.05 1
1065 . 102 VAL CA C 62.26 0.05 1
1066 . 102 VAL CB C 32.84 0.05 1
1067 . 102 VAL CG1 C 21.97 0.05 1
1068 . 102 VAL N N 118.70 0.05 1
1069 . 103 VAL H H 8.77 0.01 1
1070 . 103 VAL HA H 5.30 0.01 1
1071 . 103 VAL HB H 1.99 0.01 1
1072 . 103 VAL HG1 H 0.96 0.01 1
1073 . 103 VAL HG2 H 0.82 0.01 1
1074 . 103 VAL C C 174.15 0.05 1
1075 . 103 VAL CA C 59.29 0.05 1
1076 . 103 VAL CB C 34.83 0.05 1
1077 . 103 VAL CG1 C 21.56 0.05 1
1078 . 103 VAL CG2 C 20.03 0.05 1
1079 . 103 VAL N N 124.97 0.05 1
1080 . 104 GLU H H 9.43 0.01 1
1081 . 104 GLU HA H 4.66 0.01 1
1082 . 104 GLU HB2 H 1.76 0.01 1
1083 . 104 GLU HB3 H 1.76 0.01 1
1084 . 104 GLU HG2 H 2.00 0.01 1
1085 . 104 GLU HG3 H 2.00 0.01 1
1086 . 104 GLU C C 174.85 0.05 1
1087 . 104 GLU CA C 53.79 0.05 1
1088 . 104 GLU CB C 33.84 0.05 1
1089 . 104 GLU CG C 36.07 0.05 1
1090 . 104 GLU N N 126.90 0.05 1
1091 . 105 LEU H H 9.24 0.01 1
1092 . 105 LEU HA H 5.32 0.01 1
1093 . 105 LEU HB2 H 1.66 0.01 1
1094 . 105 LEU HB3 H 1.66 0.01 1
1095 . 105 LEU HG H 1.16 0.01 1
1096 . 105 LEU HD1 H 0.70 0.01 1
1097 . 105 LEU HD2 H 0.70 0.01 1
1098 . 105 LEU CA C 52.62 0.05 1
1099 . 105 LEU CB C 43.38 0.05 1
1100 . 105 LEU N N 126.42 0.05 1
1101 . 106 PRO HA H 5.04 0.01 1
1102 . 106 PRO HB2 H 2.34 0.01 1
1103 . 106 PRO HB3 H 2.07 0.01 1
1104 . 106 PRO HG2 H 1.69 0.01 2
1105 . 106 PRO HG3 H 1.46 0.01 2
1106 . 106 PRO HD2 H 3.65 0.01 1
1107 . 106 PRO HD3 H 3.63 0.01 1
1108 . 106 PRO C C 176.27 0.05 1
1109 . 106 PRO CA C 62.15 0.05 1
1110 . 106 PRO CB C 31.83 0.05 1
1111 . 106 PRO CG C 27.25 0.05 1
1112 . 107 VAL H H 8.43 0.01 1
1113 . 107 VAL HA H 4.60 0.01 1
1114 . 107 VAL HB H 1.99 0.01 1
1115 . 107 VAL HG1 H 0.87 0.01 1
1116 . 107 VAL HG2 H 0.53 0.01 1
1117 . 107 VAL C C 175.21 0.05 1
1118 . 107 VAL CA C 58.65 0.05 1
1119 . 107 VAL CB C 36.35 0.05 1
1120 . 107 VAL CG1 C 21.06 0.05 1
1121 . 107 VAL CG2 C 20.22 0.05 1
1122 . 107 VAL N N 114.37 0.05 1
1123 . 108 ASP H H 8.44 0.01 1
1124 . 108 ASP HA H 4.34 0.01 1
1125 . 108 ASP HB2 H 3.02 0.01 1
1126 . 108 ASP HB3 H 2.88 0.01 1
1127 . 108 ASP CA C 52.78 0.05 1
1128 . 108 ASP CB C 41.41 0.05 1
1129 . 108 ASP N N 123.52 0.05 1
1130 . 109 PRO HA H 4.16 0.01 1
1131 . 109 PRO HB2 H 2.47 0.01 1
1132 . 109 PRO HB3 H 2.21 0.01 1
1133 . 109 PRO HG2 H 2.03 0.01 1
1134 . 109 PRO HG3 H 2.03 0.01 1
1135 . 109 PRO HD2 H 3.86 0.01 2
1136 . 109 PRO HD3 H 3.64 0.01 2
1137 . 109 PRO C C 177.09 0.05 1
1138 . 109 PRO CA C 65.89 0.05 1
1139 . 109 PRO CB C 32.00 0.05 1
1140 . 109 PRO CG C 27.70 0.05 1
1141 . 110 GLU H H 9.23 0.01 1
1142 . 110 GLU HA H 4.11 0.01 1
1143 . 110 GLU HB2 H 2.03 0.01 1
1144 . 110 GLU HB3 H 1.96 0.01 1
1145 . 110 GLU HG2 H 2.38 0.01 1
1146 . 110 GLU HG3 H 2.38 0.01 1
1147 . 110 GLU C C 179.19 0.05 1
1148 . 110 GLU CA C 59.67 0.05 1
1149 . 110 GLU CB C 29.00 0.05 1
1150 . 110 GLU CG C 36.88 0.05 1
1151 . 110 GLU N N 117.74 0.05 1
1152 . 111 GLU H H 8.02 0.01 1
1153 . 111 GLU HA H 4.35 0.01 1
1154 . 111 GLU HB2 H 2.03 0.01 1
1155 . 111 GLU HB3 H 2.03 0.01 1
1156 . 111 GLU HG2 H 2.28 0.01 1
1157 . 111 GLU HG3 H 2.28 0.01 1
1158 . 111 GLU C C 179.56 0.05 1
1159 . 111 GLU CA C 57.79 0.05 1
1160 . 111 GLU CB C 28.87 0.05 1
1161 . 111 GLU CG C 35.08 0.05 1
1162 . 111 GLU N N 118.70 0.05 1
1163 . 112 ILE H H 7.14 0.01 1
1164 . 112 ILE HA H 3.52 0.01 1
1165 . 112 ILE HB H 1.11 0.01 1
1166 . 112 ILE HG12 H 1.63 0.01 1
1167 . 112 ILE HG13 H 1.58 0.01 1
1168 . 112 ILE HG2 H 0.88 0.01 1
1169 . 112 ILE HD1 H 0.71 0.01 1
1170 . 112 ILE C C 178.41 0.05 1
1171 . 112 ILE CA C 65.87 0.05 1
1172 . 112 ILE CB C 37.01 0.05 1
1173 . 112 ILE CG1 C 27.19 0.05 1
1174 . 112 ILE CG2 C 17.18 0.05 1
1175 . 112 ILE N N 119.19 0.05 1
1176 . 113 GLU H H 7.61 0.01 1
1177 . 113 GLU HA H 3.95 0.01 1
1178 . 113 GLU HB2 H 2.25 0.01 1
1179 . 113 GLU HB3 H 2.25 0.01 1
1180 . 113 GLU HG2 H 2.44 0.01 1
1181 . 113 GLU HG3 H 2.44 0.01 1
1182 . 113 GLU C C 179.00 0.05 1
1183 . 113 GLU CA C 59.84 0.05 1
1184 . 113 GLU CB C 29.09 0.05 1
1185 . 113 GLU CG C 36.25 0.05 1
1186 . 113 GLU N N 117.74 0.05 1
1187 . 114 ARG H H 7.50 0.01 1
1188 . 114 ARG HA H 4.06 0.01 1
1189 . 114 ARG HB2 H 2.07 0.01 1
1190 . 114 ARG HB3 H 2.07 0.01 1
1191 . 114 ARG HG2 H 1.82 0.01 1
1192 . 114 ARG HG3 H 1.82 0.01 1
1193 . 114 ARG HD2 H 3.32 0.01 1
1194 . 114 ARG HD3 H 3.32 0.01 1
1195 . 114 ARG C C 179.35 0.05 1
1196 . 114 ARG CA C 59.43 0.05 1
1197 . 114 ARG CB C 30.38 0.05 1
1198 . 114 ARG CG C 27.78 0.05 1
1199 . 114 ARG CD C 44.98 0.05 1
1200 . 114 ARG N N 117.74 0.05 1
1201 . 115 ILE H H 7.86 0.01 1
1202 . 115 ILE HA H 4.07 0.01 1
1203 . 115 ILE HB H 1.95 0.01 1
1204 . 115 ILE HG12 H 1.27 0.01 1
1205 . 115 ILE HG13 H 1.27 0.01 1
1206 . 115 ILE HG2 H 0.95 0.01 1
1207 . 115 ILE HD1 H 0.72 0.01 1
1208 . 115 ILE C C 177.83 0.05 1
1209 . 115 ILE CA C 65.32 0.05 1
1210 . 115 ILE CB C 38.06 0.05 1
1211 . 115 ILE CG2 C 16.66 0.05 1
1212 . 115 ILE N N 121.11 0.05 1
1213 . 116 LEU H H 8.18 0.01 1
1214 . 116 LEU HA H 3.96 0.01 1
1215 . 116 LEU HB2 H 1.99 0.01 1
1216 . 116 LEU HB3 H 1.87 0.01 1
1217 . 116 LEU HG H 1.46 0.01 1
1218 . 116 LEU HD1 H 0.83 0.01 1
1219 . 116 LEU HD2 H 0.76 0.01 1
1220 . 116 LEU C C 177.84 0.05 1
1221 . 116 LEU CA C 57.51 0.05 1
1222 . 116 LEU CB C 40.90 0.05 1
1223 . 116 LEU CG C 25.82 0.05 1
1224 . 116 LEU CD1 C 22.78 0.05 1
1225 . 116 LEU N N 117.26 0.05 1
1226 . 117 GLU H H 7.65 0.01 1
1227 . 117 GLU HA H 4.21 0.01 1
1228 . 117 GLU HB2 H 2.58 0.01 1
1229 . 117 GLU HB3 H 2.38 0.01 1
1230 . 117 GLU HG2 H 2.83 0.01 1
1231 . 117 GLU HG3 H 2.83 0.01 1
1232 . 117 GLU C C 178.30 0.05 1
1233 . 117 GLU CA C 58.71 0.05 1
1234 . 117 GLU CB C 29.97 0.05 1
1235 . 117 GLU CG C 36.50 0.05 1
1236 . 117 GLU N N 116.78 0.05 1
1237 . 118 VAL H H 7.44 0.01 1
1238 . 118 VAL HA H 4.56 0.01 1
1239 . 118 VAL HB H 2.00 0.01 1
1240 . 118 VAL HG1 H 1.07 0.01 1
1241 . 118 VAL HG2 H 0.84 0.01 1
1242 . 118 VAL C C 176.17 0.05 1
1243 . 118 VAL CA C 61.23 0.05 1
1244 . 118 VAL CB C 32.14 0.05 1
1245 . 118 VAL CG1 C 21.15 0.05 1
1246 . 118 VAL CG2 C 19.03 0.05 1
1247 . 118 VAL N N 111.47 0.05 1
1248 . 119 ALA H H 7.54 0.01 1
1249 . 119 ALA HA H 4.60 0.01 1
1250 . 119 ALA HB H 1.40 0.01 1
1251 . 119 ALA C C 176.89 0.05 1
1252 . 119 ALA CA C 52.06 0.05 1
1253 . 119 ALA CB C 20.19 0.05 1
1254 . 119 ALA N N 124.01 0.05 1
1255 . 120 GLU H H 8.88 0.01 1
1256 . 120 GLU HA H 4.76 0.01 1
1257 . 120 GLU HB2 H 2.73 0.01 1
1258 . 120 GLU HB3 H 2.73 0.01 1
1259 . 120 GLU HG2 H 3.06 0.01 1
1260 . 120 GLU HG3 H 3.06 0.01 1
1261 . 120 GLU CA C 53.97 0.05 1
1262 . 120 GLU CB C 30.40 0.05 1
1263 . 120 GLU N N 121.11 0.05 1
1264 . 121 PRO HA H 4.52 0.01 1
1265 . 121 PRO HB2 H 2.15 0.01 1
1266 . 121 PRO HB3 H 2.15 0.01 1
1267 . 121 PRO HG2 H 1.90 0.01 1
1268 . 121 PRO HG3 H 1.90 0.01 1
1269 . 121 PRO HD2 H 3.77 0.01 1
1270 . 121 PRO HD3 H 3.34 0.01 1
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