data_5148
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR Structure of the [2Fe-2S] Ferredoxin Domain from Soluble Methane
Monooxygenase Reductase and Interaction with its Hydroxylase
;
_BMRB_accession_number 5148
_BMRB_flat_file_name bmr5148.str
_Entry_type original
_Submission_date 2001-09-12
_Accession_date 2001-09-13
_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 Muller J. . .
2 Lugovskoy A. A. .
3 Wagner G. . .
4 Lippard S. J. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 406
"13C chemical shifts" 312
"15N chemical shifts" 79
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2002-01-23 original author .
stop_
_Original_release_date 2002-01-23
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
NMR Structure of the [2Fe-2S] Ferredoxin Domain from Soluble Methane
Monooxygenase Reductase and Interaction with its Hydroxylase
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 21633978
_PubMed_ID 11772001
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Muller J. . .
2 Lugovskoy A. A. .
3 Wagner G. . .
4 Lippard S. J. .
stop_
_Journal_abbreviation Biochemistry
_Journal_volume 41
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 42
_Page_last 51
_Year 2002
_Details .
loop_
_Keyword
'[2Fe-2S] ferredoxin'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_MMOR
_Saveframe_category molecular_system
_Mol_system_name 'METHANE MONOOXYGENASE COMPONENT C'
_Abbreviation_common MMOR
_Enzyme_commission_number 1.14.13.25
loop_
_Mol_system_component_name
_Mol_label
'methane monooxygenase component C' $MMOR
'FE2/S2 CLUSTER' $FES
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic yes
_System_thiol_state 'other bound, and free'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_MMOR
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common '[2Fe-2S] domain of Methane Monooxygenase Reductase'
_Abbreviation_common MMOR-Fd
_Molecular_mass .
_Mol_thiol_state 'other bound, and free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 98
_Mol_residue_sequence
;
MQRVHTITAVTEDGESLRFE
CRSDEDVITAALRQNIFLMS
SCREGGCATCKALCSEGDYD
LKGCSVQALPPEEEEEGLVL
LCRTYPKTDLEIELPYTH
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLN 3 ARG 4 VAL 5 HIS
6 THR 7 ILE 8 THR 9 ALA 10 VAL
11 THR 12 GLU 13 ASP 14 GLY 15 GLU
16 SER 17 LEU 18 ARG 19 PHE 20 GLU
21 CYS 22 ARG 23 SER 24 ASP 25 GLU
26 ASP 27 VAL 28 ILE 29 THR 30 ALA
31 ALA 32 LEU 33 ARG 34 GLN 35 ASN
36 ILE 37 PHE 38 LEU 39 MET 40 SER
41 SER 42 CYS 43 ARG 44 GLU 45 GLY
46 GLY 47 CYS 48 ALA 49 THR 50 CYS
51 LYS 52 ALA 53 LEU 54 CYS 55 SER
56 GLU 57 GLY 58 ASP 59 TYR 60 ASP
61 LEU 62 LYS 63 GLY 64 CYS 65 SER
66 VAL 67 GLN 68 ALA 69 LEU 70 PRO
71 PRO 72 GLU 73 GLU 74 GLU 75 GLU
76 GLU 77 GLY 78 LEU 79 VAL 80 LEU
81 LEU 82 CYS 83 ARG 84 THR 85 TYR
86 PRO 87 LYS 88 THR 89 ASP 90 LEU
91 GLU 92 ILE 93 GLU 94 LEU 95 PRO
96 TYR 97 THR 98 HIS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-03-02
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 1JQ4 "[2fe-2s] Domain Of Methane Monooxygenase Reductase From Methylococcus Capsulatus (Bath)" 100.00 98 100.00 100.00 3.75e-64
GB AAB62391 "methane monooxygenase component C [Methylococcus capsulatus]" 100.00 348 100.00 100.00 4.42e-62
GB AAU92722 "methane monooxygenase, C subunit [Methylococcus capsulatus str. Bath]" 100.00 348 100.00 100.00 4.42e-62
REF WP_010960487 "methane monooxygenase [Methylococcus capsulatus]" 100.00 348 100.00 100.00 4.42e-62
REF YP_113665 "methane monooxygenase subunit C [Methylococcus capsulatus str. Bath]" 100.00 348 100.00 100.00 4.42e-62
SP P22868 "RecName: Full=Methane monooxygenase component C; AltName: Full=Methane hydroxylase; AltName: Full=Methane monooxygenase reducta" 100.00 348 100.00 100.00 4.42e-62
stop_
save_
#############
# Ligands #
#############
save_FES
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "FES (FE2/S2 (INORGANIC) CLUSTER)"
_BMRB_code .
_PDB_code FES
_Molecular_mass 175.820
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Jun 13 14:37:28 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
FE1 FE1 FE . 0 . ?
FE2 FE2 FE . 0 . ?
S1 S1 S . 0 . ?
S2 S2 S . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING FE1 S1 ? ?
SING FE1 S2 ? ?
SING FE2 S1 ? ?
SING FE2 S2 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
$MMOR 'Methylococcus capsulatus' 414 Bacteria . Methylococcus capsulatus (Bath)
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
$MMOR 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pRED-Fd
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details
;
A proprietary protease inhibitor tablet has been used
("Complete Mini EDTA free" from Roche Diagnostics, Germany).
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$MMOR 0.5 mM '[U-13C; U-15N; U-70% 2H]'
'sodium phosphate buffer' 50 mM .
DTT 1 mM .
'sodium dithionite' 1.5 mM .
NaN3 0.1 % .
'protease inhibitor' 1 x .
stop_
save_
############################
# Computer software used #
############################
save_FELIX
_Saveframe_category software
_Name FELIX
_Version 97.0
loop_
_Task
processing
stop_
_Details MSI
save_
save_DYANA
_Saveframe_category software
_Name DYANA
_Version 1.5
loop_
_Task
'structure solution'
stop_
_Details Guentert
save_
save_X-PLOR
_Saveframe_category software
_Name X-PLOR
_Version 3.84
loop_
_Task
refinement
stop_
_Details Brunger
save_
save_XEasy
_Saveframe_category software
_Name XEasy
_Version 1.3.9
loop_
_Task
'data analysis'
stop_
_Details 'Xia, Bartels'
save_
save_VNMR
_Saveframe_category software
_Name VNMR
_Version 5.1A
loop_
_Task
collection
stop_
_Details Varian
save_
save_XWINNMR
_Saveframe_category software
_Name XWINNMR
_Version 2.5
loop_
_Task
collection
stop_
_Details Bruker
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model UNITY-INOVA
_Field_strength 750
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 500
_Details .
save_
save_NMR_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Unity
_Field_strength 500
_Details .
save_
save_NMR_spectrometer_4
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Unity-Plus
_Field_strength 400
_Details .
save_
save_NMR_spectrometer_5
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 600
_Details .
save_
save_NMR_spectrometer_6
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_HNCA_1
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_Sample_label $sample_1
save_
save_HN(CO)CA_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CO)CA
_Sample_label $sample_1
save_
save_HN(CA)CB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CA)CB
_Sample_label $sample_1
save_
save_HN(COCA)CB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(COCA)CB
_Sample_label $sample_1
save_
save_HNCO_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label $sample_1
save_
save_HCCH-TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_Sample_label $sample_1
save_
save_15N_NOESY-HSQC_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N NOESY-HSQC'
_Sample_label $sample_1
save_
save_13C_NOESY-HSQC_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C NOESY-HSQC'
_Sample_label $sample_1
save_
save_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_Sample_label $sample_1
save_
save_15N_TOCSY-HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N TOCSY-HSQC'
_Sample_label $sample_1
save_
save_15N_HSQC_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N HSQC'
_Sample_label $sample_1
save_
save_H(C-CO)NH-TOCSY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name H(C-CO)NH-TOCSY
_Sample_label $sample_1
save_
save_(H)C(CO)NH-TOCSY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name (H)C(CO)NH-TOCSY
_Sample_label $sample_1
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CO)CA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CA)CB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(COCA)CB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N NOESY-HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C NOESY-HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N TOCSY-HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_12
_Saveframe_category NMR_applied_experiment
_Experiment_name H(C-CO)NH-TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_13
_Saveframe_category NMR_applied_experiment
_Experiment_name (H)C(CO)NH-TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_condition_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.0 0.1 na
temperature 298 1 K
'ionic strength' 50 . mM
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_cs_MMOR
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
HNCA
HN(CO)CA
HN(CA)CB
HN(COCA)CB
HNCO
HCCH-TOCSY
'15N NOESY-HSQC'
'13C NOESY-HSQC'
NOESY
'15N TOCSY-HSQC'
'15N HSQC'
H(C-CO)NH-TOCSY
(H)C(CO)NH-TOCSY
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $condition_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'methane monooxygenase component C'
_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 GLN CA C 55.172 . 1
2 . 2 GLN HA H 4.66 . 1
3 . 2 GLN CB C 28.825 . 1
4 . 2 GLN C C 175.033 . 1
5 . 3 ARG N N 123.131 . 1
6 . 3 ARG H H 8.32 . 1
7 . 3 ARG CA C 55.201 . 1
8 . 3 ARG HA H 4.21 . 1
9 . 3 ARG CB C 30.763 . 1
10 . 3 ARG HB2 H 1.547 . 1
11 . 3 ARG CG C 26.913 . 1
12 . 3 ARG HG2 H 1.424 . 2
13 . 3 ARG HG3 H 1.39 . 2
14 . 3 ARG CD C 43.041 . 1
15 . 3 ARG HD2 H 3.117 . 1
16 . 3 ARG C C 174.511 . 1
17 . 4 VAL N N 119.862 . 1
18 . 4 VAL H H 7.768 . 1
19 . 4 VAL CA C 60.918 . 1
20 . 4 VAL HA H 3.906 . 1
21 . 4 VAL CB C 32.702 . 1
22 . 4 VAL HB H 1.689 . 1
23 . 4 VAL HG1 H 0.676 . 1
24 . 4 VAL HG2 H 0.68 . 1
25 . 4 VAL CG1 C 20.804 . 1
26 . 4 VAL CG2 C 20.747 . 1
27 . 4 VAL C C 173.685 . 1
28 . 5 HIS N N 125.934 . 1
29 . 5 HIS H H 8.128 . 1
30 . 5 HIS CA C 54.206 . 1
31 . 5 HIS HA H 4.748 . 1
32 . 5 HIS CB C 32.218 . 1
33 . 5 HIS HB2 H 2.874 . 2
34 . 5 HIS HB3 H 2.47 . 2
35 . 5 HIS HD2 H 6.389 . 1
36 . 5 HIS C C 173.989 . 1
37 . 6 THR N N 117.95 . 1
38 . 6 THR H H 9.016 . 1
39 . 6 THR CA C 62.409 . 1
40 . 6 THR HA H 4.326 . 1
41 . 6 THR CB C 68.815 . 1
42 . 6 THR HB H 3.653 . 1
43 . 6 THR HG2 H 0.853 . 1
44 . 6 THR CG2 C 21.591 . 1
45 . 6 THR C C 173.076 . 1
46 . 7 ILE N N 129.224 . 1
47 . 7 ILE H H 9.137 . 1
48 . 7 ILE CA C 56.78 . 1
49 . 7 ILE HA H 4.189 . 1
50 . 7 ILE CB C 34.399 . 1
51 . 7 ILE HB H 0.361 . 1
52 . 7 ILE HG2 H 0.247 . 1
53 . 7 ILE CG2 C 17.885 . 1
54 . 7 ILE CG1 C 17.885 . 1
55 . 7 ILE HG12 H 1.098 . 2
56 . 7 ILE HG13 H 0.559 . 2
57 . 7 ILE HD1 H 0.37 . 1
58 . 7 ILE CD1 C 9.257 . 1
59 . 8 THR N N 122.134 . 1
60 . 8 THR H H 8.264 . 1
61 . 8 THR CA C 61.166 . 1
62 . 8 THR HA H 4.75 . 1
63 . 8 THR CB C 68.815 . 1
64 . 8 THR HB H 3.951 . 1
65 . 8 THR HG2 H 0.975 . 1
66 . 8 THR CG2 C 20.794 . 1
67 . 8 THR C C 172.684 . 1
68 . 9 ALA N N 130.097 . 1
69 . 9 ALA H H 9.387 . 1
70 . 9 ALA CA C 48.957 . 1
71 . 9 ALA HA H 5.352 . 1
72 . 9 ALA HB H 1.127 . 1
73 . 9 ALA CB C 19.857 . 1
74 . 9 ALA C C 175.121 . 1
75 . 10 VAL N N 122.291 . 1
76 . 10 VAL H H 8.653 . 1
77 . 10 VAL CA C 59.675 . 1
78 . 10 VAL HA H 5.124 . 1
79 . 10 VAL CB C 33.187 . 1
80 . 10 VAL HB H 1.914 . 1
81 . 10 VAL HG1 H 0.901 . 1
82 . 10 VAL HG2 H 0.804 . 1
83 . 10 VAL CG1 C 20.539 . 1
84 . 10 VAL CG2 C 20.779 . 1
85 . 10 VAL C C 177.077 . 1
86 . 11 THR N N 116.682 . 1
87 . 11 THR H H 8.712 . 1
88 . 11 THR CA C 60.698 . 1
89 . 11 THR HA H 4.515 . 1
90 . 11 THR CB C 70.269 . 1
91 . 11 THR HB H 4.889 . 1
92 . 11 THR HG2 H 1.076 . 1
93 . 11 THR CG2 C 22.388 . 1
94 . 11 THR C C 177.512 . 1
95 . 12 GLU N N 120.267 . 1
96 . 12 GLU H H 8.244 . 1
97 . 12 GLU CA C 58.432 . 1
98 . 12 GLU HA H 3.995 . 1
99 . 12 GLU CB C 29.067 . 1
100 . 12 GLU HB2 H 1.796 . 1
101 . 12 GLU HG2 H 2.111 . 1
102 . 12 GLU C C 176.599 . 1
103 . 13 ASP N N 112.933 . 1
104 . 13 ASP H H 8.07 . 1
105 . 13 ASP CA C 52.715 . 1
106 . 13 ASP HA H 4.579 . 1
107 . 13 ASP CB C 39.489 . 1
108 . 13 ASP HB2 H 2.902 . 2
109 . 13 ASP HB3 H 2.631 . 2
110 . 13 ASP C C 176.599 . 1
111 . 14 GLY N N 107.893 . 1
112 . 14 GLY H H 7.94 . 1
113 . 14 GLY CA C 45.305 . 1
114 . 14 GLY HA2 H 3.439 . 2
115 . 14 GLY HA3 H 4.038 . 2
116 . 14 GLY C C 174.511 . 1
117 . 15 GLU N N 121.793 . 1
118 . 15 GLU H H 7.492 . 1
119 . 15 GLU CA C 55.573 . 1
120 . 15 GLU HA H 4.234 . 1
121 . 15 GLU CB C 29.067 . 1
122 . 15 GLU HB2 H 2.027 . 2
123 . 15 GLU HB3 H 1.837 . 2
124 . 15 GLU CG C 35.652 . 1
125 . 15 GLU HG2 H 2.062 . 2
126 . 15 GLU HG3 H 1.904 . 2
127 . 15 GLU C C 176.251 . 1
128 . 16 SER N N 117.275 . 1
129 . 16 SER H H 8.426 . 1
130 . 16 SER CA C 56.941 . 1
131 . 16 SER HA H 5.172 . 1
132 . 16 SER CB C 64.452 . 1
133 . 16 SER HB2 H 3.588 . 1
134 . 16 SER C C 173.815 . 1
135 . 17 LEU N N 127.408 . 1
136 . 17 LEU H H 9.288 . 1
137 . 17 LEU CA C 53.585 . 1
138 . 17 LEU HA H 4.648 . 1
139 . 17 LEU CB C 43.124 . 1
140 . 17 LEU HB2 H 1.885 . 2
141 . 17 LEU HB3 H 1.455 . 2
142 . 17 LEU CG C 26.775 . 1
143 . 17 LEU HG H 1.633 . 1
144 . 17 LEU HD1 H 0.711 . 1
145 . 17 LEU HD2 H 0.758 . 1
146 . 17 LEU CD1 C 23.994 . 1
147 . 17 LEU CD2 C 23.988 . 1
148 . 18 ARG N N 121.77 . 1
149 . 18 ARG H H 8.31 . 1
150 . 18 ARG CA C 54.082 . 1
151 . 18 ARG HA H 5.687 . 1
152 . 18 ARG CB C 32.218 . 1
153 . 18 ARG HB2 H 1.566 . 2
154 . 18 ARG HB3 H 1.534 . 2
155 . 18 ARG CG C 27.431 . 1
156 . 18 ARG HG2 H 1.447 . 1
157 . 18 ARG CD C 43.379 . 1
158 . 18 ARG HD2 H 3.014 . 1
159 . 18 ARG C C 175.468 . 1
160 . 19 PHE N N 119.884 . 1
161 . 19 PHE H H 8.511 . 1
162 . 19 PHE CA C 55.325 . 1
163 . 19 PHE HA H 4.747 . 1
164 . 19 PHE CB C 37.792 . 1
165 . 19 PHE HB2 H 3.095 . 2
166 . 19 PHE HB3 H 2.793 . 2
167 . 19 PHE HD1 H 6.797 . 1
168 . 19 PHE HE1 H 6.911 . 1
169 . 19 PHE C C 172.336 . 1
170 . 20 GLU N N 119.168 . 1
171 . 20 GLU H H 8.632 . 1
172 . 20 GLU CA C 54.703 . 1
173 . 20 GLU HA H 4.895 . 1
174 . 20 GLU CB C 31.248 . 1
175 . 20 GLU HB2 H 1.878 . 2
176 . 20 GLU HB3 H 1.736 . 2
177 . 20 GLU CG C 36.435 . 1
178 . 20 GLU HG2 H 2.123 . 1
179 . 20 GLU C C 176.599 . 1
180 . 21 CYS N N 120.457 . 1
181 . 21 CYS H H 8.923 . 1
182 . 21 CYS CA C 58.308 . 1
183 . 21 CYS HA H 4.514 . 1
184 . 21 CYS CB C 30.036 . 1
185 . 21 CYS HB2 H 2.436 . 2
186 . 21 CYS HB3 H 1.988 . 2
187 . 21 CYS C C 174.25 . 1
188 . 22 ARG N N 129.721 . 1
189 . 22 ARG H H 10.383 . 1
190 . 22 ARG CA C 56.443 . 1
191 . 22 ARG HA H 4.725 . 1
192 . 22 ARG CB C 31.975 . 1
193 . 22 ARG HB2 H 2.023 . 2
194 . 22 ARG HB3 H 1.891 . 2
195 . 22 ARG CG C 28.333 . 1
196 . 22 ARG HG2 H 1.681 . 2
197 . 22 ARG HG3 H 1.444 . 2
198 . 22 ARG CD C 43.373 . 1
199 . 22 ARG HD2 H 3.154 . 2
200 . 22 ARG HD3 H 3.067 . 2
201 . 22 ARG C C 178.034 . 1
202 . 23 SER N N 112.461 . 1
203 . 23 SER H H 8.57 . 1
204 . 23 SER CA C 60.669 . 1
205 . 23 SER HA H 4.562 . 1
206 . 23 SER CB C 63.725 . 1
207 . 23 SER HB2 H 4.17 . 2
208 . 23 SER HB3 H 4.027 . 2
209 . 23 SER C C 174.424 . 1
210 . 24 ASP N N 116.104 . 1
211 . 24 ASP H H 8.038 . 1
212 . 24 ASP CA C 52.218 . 1
213 . 24 ASP HA H 4.699 . 1
214 . 24 ASP CB C 39.489 . 1
215 . 24 ASP HB2 H 3.002 . 2
216 . 24 ASP HB3 H 2.444 . 2
217 . 24 ASP C C 174.772 . 1
218 . 25 GLU N N 122.526 . 1
219 . 25 GLU H H 7.853 . 1
220 . 25 GLU CA C 54.206 . 1
221 . 25 GLU HA H 4.699 . 1
222 . 25 GLU CB C 33.187 . 1
223 . 25 GLU HB2 H 1.993 . 1
224 . 25 GLU CG C 36.359 . 1
225 . 25 GLU HG2 H 2.336 . 1
226 . 25 GLU C C 171.466 . 1
227 . 26 ASP N N 114.196 . 1
228 . 26 ASP H H 6.745 . 1
229 . 26 ASP CA C 50.718 . 1
230 . 26 ASP HA H 4.629 . 1
231 . 26 ASP CB C 42.397 . 1
232 . 26 ASP HB2 H 2.298 . 2
233 . 26 ASP HB3 H 1.573 . 2
234 . 26 ASP C C 176.207 . 1
235 . 27 VAL N N 117.145 . 1
236 . 27 VAL H H 6.971 . 1
237 . 27 VAL CA C 66.526 . 1
238 . 27 VAL HA H 3.401 . 1
239 . 27 VAL CB C 30.594 . 1
240 . 27 VAL HB H 1.749 . 1
241 . 27 VAL HG1 H 0.797 . 1
242 . 27 VAL HG2 H 0.657 . 1
243 . 27 VAL CG1 C 22.553 . 1
244 . 27 VAL CG2 C 22.543 . 1
245 . 27 VAL C C 176.251 . 1
246 . 28 ILE N N 117.231 . 1
247 . 28 ILE H H 7.196 . 1
248 . 28 ILE CA C 61.539 . 1
249 . 28 ILE HA H 3.688 . 1
250 . 28 ILE CB C 33.914 . 1
251 . 28 ILE HB H 2.287 . 1
252 . 28 ILE C C 177.643 . 1
253 . 29 THR N N 121.692 . 1
254 . 29 THR H H 8.749 . 1
255 . 29 THR CA C 67.015 . 1
256 . 29 THR HA H 3.519 . 1
257 . 29 THR CB C 67.361 . 1
258 . 29 THR HB H 4.019 . 1
259 . 29 THR HG2 H 1.275 . 1
260 . 29 THR CG2 C 22.388 . 1
261 . 29 THR C C 177.382 . 1
262 . 30 ALA N N 123.968 . 1
263 . 30 ALA H H 8.14 . 1
264 . 30 ALA CA C 54.952 . 1
265 . 30 ALA HA H 3.968 . 1
266 . 30 ALA HB H 1.855 . 1
267 . 30 ALA CB C 19.034 . 1
268 . 30 ALA C C 179.905 . 1
269 . 31 ALA N N 122.464 . 1
270 . 31 ALA H H 8.163 . 1
271 . 31 ALA CA C 55.449 . 1
272 . 31 ALA HA H 2.824 . 1
273 . 31 ALA HB H 0.848 . 1
274 . 31 ALA CB C 15.979 . 1
275 . 31 ALA C C 174.946 . 1
276 . 32 LEU N N 117.665 . 1
277 . 32 LEU H H 8.374 . 1
278 . 32 LEU CA C 57.416 . 1
279 . 32 LEU HA H 3.714 . 1
280 . 32 LEU CB C 40.913 . 1
281 . 32 LEU HB2 H 1.749 . 2
282 . 32 LEU HB3 H 1.351 . 2
283 . 32 LEU CG C 26.869 . 1
284 . 32 LEU HG H 1.78 . 1
285 . 32 LEU HD1 H 0.78 . 1
286 . 32 LEU HD2 H 0.775 . 1
287 . 32 LEU CD1 C 25.322 . 1
288 . 32 LEU CD2 C 25.281 . 1
289 . 32 LEU C C 176.891 . 1
290 . 33 ARG N N 117.231 . 1
291 . 33 ARG H H 7.705 . 1
292 . 33 ARG CA C 57.686 . 1
293 . 33 ARG HA H 4.285 . 1
294 . 33 ARG CB C 27.855 . 1
295 . 33 ARG HB2 H 2.017 . 2
296 . 33 ARG HB3 H 1.943 . 2
297 . 33 ARG CG C 27.701 . 1
298 . 33 ARG HG2 H 1.583 . 1
299 . 33 ARG CD C 42.969 . 1
300 . 33 ARG HD2 H 3.181 . 2
301 . 33 ARG HD3 H 2.962 . 2
302 . 33 ARG C C 177.208 . 1
303 . 34 GLN N N 119.675 . 1
304 . 34 GLN H H 7.384 . 1
305 . 34 GLN CA C 55.076 . 1
306 . 34 GLN HA H 4.28 . 1
307 . 34 GLN CB C 29.794 . 1
308 . 34 GLN HB2 H 2.625 . 2
309 . 34 GLN HB3 H 1.548 . 2
310 . 34 GLN CG C 36.466 . 1
311 . 34 GLN HG2 H 2.252 . 2
312 . 34 GLN HG3 H 2.12 . 2
313 . 34 GLN NE2 N 115.701 . 1
314 . 34 GLN HE21 H 9.018 . 1
315 . 34 GLN HE22 H 7.504 . 1
316 . 34 GLN C C 173.511 . 1
317 . 35 ASN N N 113.761 . 1
318 . 35 ASN H H 7.735 . 1
319 . 35 ASN CA C 54.082 . 1
320 . 35 ASN HA H 3.927 . 1
321 . 35 ASN CB C 36.407 . 1
322 . 35 ASN HB2 H 2.977 . 2
323 . 35 ASN HB3 H 2.748 . 2
324 . 35 ASN C C 172.902 . 1
325 . 36 ILE N N 120.006 . 1
326 . 36 ILE H H 7.804 . 1
327 . 36 ILE CA C 59.258 . 1
328 . 36 ILE HA H 3.822 . 1
329 . 36 ILE CB C 37.307 . 1
330 . 36 ILE HB H 1.084 . 1
331 . 36 ILE HG2 H 0.344 . 1
332 . 36 ILE CG2 C 17.036 . 1
333 . 36 ILE CG1 C 26.115 . 1
334 . 36 ILE HG12 H 1.094 . 2
335 . 36 ILE HG13 H 0.834 . 2
336 . 36 ILE HD1 H 0.55 . 1
337 . 36 ILE CD1 C 12.919 . 1
338 . 36 ILE C C 174.381 . 1
339 . 37 PHE N N 126.945 . 1
340 . 37 PHE H H 8.422 . 1
341 . 37 PHE CA C 56.813 . 1
342 . 37 PHE HA H 4.281 . 1
343 . 37 PHE CB C 37.307 . 1
344 . 37 PHE HB2 H 2.822 . 1
345 . 37 PHE HD1 H 7.051 . 1
346 . 37 PHE HE1 H 7.166 . 1
347 . 37 PHE C C 175.12 . 1
348 . 38 LEU N N 124.17 . 1
349 . 38 LEU H H 7.401 . 1
350 . 38 LEU CA C 52.928 . 1
351 . 38 LEU HA H 4.242 . 1
352 . 38 LEU CB C 41.428 . 1
353 . 38 LEU HB2 H 1.441 . 2
354 . 38 LEU HB3 H 1.255 . 2
355 . 38 LEU CG C 26.596 . 1
356 . 38 LEU HG H 0.592 . 1
357 . 38 LEU HD1 H 0.698 . 1
358 . 38 LEU HD2 H 0.699 . 1
359 . 38 LEU CD1 C 22.9 . 1
360 . 38 LEU CD2 C 23.025 . 1
361 . 38 LEU C C 176.512 . 1
362 . 39 MET N N 119.804 . 1
363 . 39 MET H H 7.693 . 1
364 . 39 MET CA C 56.512 . 1
365 . 39 MET HA H 4.154 . 1
366 . 39 MET CB C 31.43 . 1
367 . 39 MET HB2 H 1.956 . 2
368 . 39 MET HB3 H 1.884 . 2
369 . 39 MET CG C 31.43 . 1
370 . 39 MET HG2 H 1.763 . 1
371 . 40 SER N N 115.061 . 1
372 . 40 SER H H 8.141 . 1
373 . 40 SER CA C 51.341 . 1
374 . 40 SER HA H 4.687 . 1
375 . 40 SER HB2 H 3.779 . 1
376 . 51 LYS N N 118.889 . 1
377 . 51 LYS H H 8.935 . 1
378 . 51 LYS CA C 56.397 . 1
379 . 51 LYS HA H 4.167 . 1
380 . 51 LYS CB C 31.952 . 1
381 . 51 LYS HB2 H 1.758 . 1
382 . 51 LYS C C 175.789 . 1
383 . 52 ALA N N 125.992 . 1
384 . 52 ALA H H 8.556 . 1
385 . 52 ALA CA C 50.602 . 1
386 . 52 ALA HA H 4.548 . 1
387 . 52 ALA HB H 1.158 . 1
388 . 52 ALA CB C 21.796 . 1
389 . 52 ALA C C 173.25 . 1
390 . 53 LEU N N 119.689 . 1
391 . 53 LEU H H 7.582 . 1
392 . 53 LEU CA C 53.833 . 1
393 . 53 LEU HA H 4.542 . 1
394 . 53 LEU CB C 44.094 . 1
395 . 53 LEU HB2 H 1.766 . 2
396 . 53 LEU HB3 H 1.354 . 2
397 . 53 LEU CG C 25.044 . 1
398 . 53 LEU HG H 1.159 . 1
399 . 53 LEU HD1 H 0.748 . 1
400 . 53 LEU HD2 H 0.768 . 1
401 . 53 LEU CD1 C 23.451 . 1
402 . 53 LEU CD2 C 22.897 . 1
403 . 53 LEU C C 175.512 . 1
404 . 54 CYS N N 127.379 . 1
405 . 54 CYS H H 8.882 . 1
406 . 54 CYS CA C 57.189 . 1
407 . 54 CYS HA H 4.936 . 1
408 . 54 CYS CB C 25.916 . 1
409 . 54 CYS HB2 H 2.582 . 2
410 . 54 CYS HB3 H 1.887 . 2
411 . 54 CYS C C 173.815 . 1
412 . 55 SER N N 124.951 . 1
413 . 55 SER H H 8.522 . 1
414 . 55 SER CA C 58.784 . 1
415 . 55 SER HA H 4.234 . 1
416 . 55 SER CB C 63.483 . 1
417 . 55 SER HB2 H 3.825 . 2
418 . 55 SER HB3 H 3.543 . 2
419 . 55 SER C C 174.816 . 1
420 . 56 GLU N N 121.134 . 1
421 . 56 GLU H H 7.648 . 1
422 . 56 GLU CA C 56.443 . 1
423 . 56 GLU HA H 4.42 . 1
424 . 56 GLU CB C 32.702 . 1
425 . 56 GLU HB2 H 1.842 . 2
426 . 56 GLU HB3 H 1.74 . 2
427 . 56 GLU CG C 36.172 . 1
428 . 56 GLU HG2 H 2.135 . 1
429 . 56 GLU C C 174.337 . 1
430 . 57 GLY N N 111.998 . 1
431 . 57 GLY H H 8.197 . 1
432 . 57 GLY CA C 43.124 . 1
433 . 57 GLY HA2 H 4.736 . 2
434 . 57 GLY HA3 H 3.517 . 2
435 . 58 ASP N N 117.501 . 1
436 . 58 ASP H H 8.12 . 1
437 . 58 ASP CA C 52.342 . 1
438 . 58 ASP HA H 4.818 . 1
439 . 58 ASP CB C 43.367 . 1
440 . 58 ASP HB2 H 2.32 . 1
441 . 58 ASP C C 174.337 . 1
442 . 59 TYR N N 117.087 . 1
443 . 59 TYR H H 7.385 . 1
444 . 59 TYR CA C 55.176 . 1
445 . 59 TYR HA H 4.887 . 1
446 . 59 TYR CB C 40.458 . 1
447 . 59 TYR HB2 H 2.725 . 2
448 . 59 TYR HB3 H 2.577 . 2
449 . 59 TYR HD1 H 6.618 . 1
450 . 59 TYR HE1 H 6.442 . 1
451 . 59 TYR C C 172.858 . 1
452 . 60 ASP N N 118.937 . 1
453 . 60 ASP H H 9.146 . 1
454 . 60 ASP CA C 52.839 . 1
455 . 60 ASP HA H 5.055 . 1
456 . 60 ASP CB C 43.367 . 1
457 . 60 ASP HB2 H 2.507 . 1
458 . 60 ASP C C 174.99 . 1
459 . 61 LEU N N 123.216 . 1
460 . 61 LEU H H 8.683 . 1
461 . 61 LEU CA C 53.062 . 1
462 . 61 LEU HA H 5.5 . 1
463 . 61 LEU CB C 42.397 . 1
464 . 61 LEU HB2 H 1.828 . 2
465 . 61 LEU HB3 H 1.726 . 2
466 . 61 LEU CG C 26.597 . 1
467 . 61 LEU HG H 1.111 . 1
468 . 61 LEU HD1 H 0.901 . 1
469 . 61 LEU HD2 H 0.892 . 1
470 . 61 LEU CD1 C 25.315 . 1
471 . 61 LEU CD2 C 25.548 . 1
472 . 61 LEU C C 177.686 . 1
473 . 62 LYS N N 123.158 . 1
474 . 62 LYS H H 8.288 . 1
475 . 62 LYS CA C 54.703 . 1
476 . 62 LYS HA H 4.797 . 1
477 . 62 LYS CB C 33.429 . 1
478 . 62 LYS HB2 H 1.826 . 1
479 . 62 LYS CG C 24.834 . 1
480 . 62 LYS HG2 H 1.277 . 2
481 . 62 LYS HG3 H 1.201 . 2
482 . 62 LYS CD C 28.763 . 1
483 . 62 LYS HD2 H 1.12 . 1
484 . 62 LYS CE C 41.503 . 1
485 . 62 LYS HE2 H 2.4 . 1
486 . 62 LYS C C 175.99 . 1
487 . 63 GLY N N 110.61 . 1
488 . 63 GLY H H 8.708 . 1
489 . 63 GLY CA C 46.76 . 1
490 . 63 GLY HA2 H 3.957 . 2
491 . 63 GLY HA3 H 3.857 . 2
492 . 63 GLY C C 175.946 . 1
493 . 64 CYS N N 118.9 . 1
494 . 64 CYS H H 8.801 . 1
495 . 64 CYS CA C 59.124 . 1
496 . 64 CYS HA H 4.836 . 1
497 . 64 CYS CB C 28.569 . 1
498 . 64 CYS HB2 H 3.342 . 2
499 . 64 CYS HB3 H 2.9 . 2
500 . 64 CYS C C 175.531 . 1
501 . 65 SER N N 120.891 . 1
502 . 65 SER H H 8.56 . 1
503 . 65 SER CA C 57.065 . 1
504 . 65 SER HA H 4.42 . 1
505 . 65 SER CB C 63.483 . 1
506 . 65 SER HB2 H 3.911 . 2
507 . 65 SER HB3 H 3.761 . 2
508 . 65 SER C C 176.251 . 1
509 . 66 VAL N N 124.893 . 1
510 . 66 VAL H H 8.677 . 1
511 . 66 VAL CA C 63.606 . 1
512 . 66 VAL HA H 3.869 . 1
513 . 66 VAL CB C 30.763 . 1
514 . 66 VAL HB H 2.112 . 1
515 . 66 VAL HG1 H 0.97 . 1
516 . 66 VAL HG2 H 0.976 . 1
517 . 66 VAL CG1 C 20.806 . 1
518 . 66 VAL CG2 C 20.668 . 1
519 . 66 VAL C C 176.879 . 1
520 . 67 GLN N N 117.231 . 1
521 . 67 GLN H H 7.702 . 1
522 . 67 GLN CA C 57.182 . 1
523 . 67 GLN HA H 3.924 . 1
524 . 67 GLN CB C 27.37 . 1
525 . 67 GLN HB2 H 1.827 . 1
526 . 67 GLN CG C 33.905 . 1
527 . 67 GLN HG2 H 2.241 . 1
528 . 68 ALA N N 120.903 . 1
529 . 68 ALA H H 6.937 . 1
530 . 68 ALA CA C 53.096 . 1
531 . 68 ALA HA H 3.925 . 1
532 . 68 ALA HB H 0.96 . 1
533 . 68 ALA CB C 22.038 . 1
534 . 68 ALA C C 176.12 . 1
535 . 69 LEU N N 116.3 . 1
536 . 69 LEU H H 7.803 . 1
537 . 69 LEU CA C 51.053 . 1
538 . 69 LEU HA H 4.81 . 1
539 . 69 LEU CB C 40.195 . 1
540 . 69 LEU HB2 H 2.014 . 2
541 . 69 LEU HB3 H 1.018 . 2
542 . 70 PRO CD C 50.262 . 1
543 . 70 PRO CA C 61.703 . 1
544 . 70 PRO HA H 4.826 . 1
545 . 70 PRO CB C 31.392 . 1
546 . 70 PRO HB2 H 2.487 . 2
547 . 70 PRO HB3 H 1.991 . 2
548 . 70 PRO CG C 27.572 . 1
549 . 70 PRO HG2 H 2.117 . 1
550 . 70 PRO HD2 H 3.822 . 2
551 . 70 PRO HD3 H 3.693 . 2
552 . 71 PRO CD C 50.279 . 1
553 . 71 PRO CA C 65.268 . 1
554 . 71 PRO HA H 4.413 . 1
555 . 71 PRO CB C 30.763 . 1
556 . 71 PRO HB2 H 2.359 . 2
557 . 71 PRO HB3 H 1.93 . 2
558 . 71 PRO CG C 27.537 . 1
559 . 71 PRO HG2 H 2.137 . 2
560 . 71 PRO HG3 H 2.09 . 2
561 . 71 PRO HD2 H 3.829 . 2
562 . 71 PRO HD3 H 3.685 . 2
563 . 71 PRO C C 178.73 . 1
564 . 72 GLU N N 116.097 . 1
565 . 72 GLU H H 9.499 . 1
566 . 72 GLU CA C 59.053 . 1
567 . 72 GLU HA H 4.045 . 1
568 . 72 GLU CB C 27.181 . 1
569 . 72 GLU HB2 H 1.988 . 2
570 . 72 GLU HB3 H 1.911 . 2
571 . 72 GLU CG C 36.132 . 1
572 . 72 GLU HG2 H 2.288 . 1
573 . 72 GLU C C 179.165 . 1
574 . 73 GLU N N 118.925 . 1
575 . 73 GLU H H 7.296 . 1
576 . 73 GLU CA C 58.183 . 1
577 . 73 GLU HA H 4.071 . 1
578 . 73 GLU CB C 28.34 . 1
579 . 73 GLU HB2 H 2.086 . 2
580 . 73 GLU HB3 H 1.949 . 2
581 . 73 GLU CG C 36.998 . 1
582 . 73 GLU HG2 H 2.222 . 2
583 . 73 GLU HG3 H 2.099 . 2
584 . 73 GLU C C 178.687 . 1
585 . 74 GLU N N 122.319 . 1
586 . 74 GLU H H 7.905 . 1
587 . 74 GLU CA C 58.556 . 1
588 . 74 GLU HA H 4.185 . 1
589 . 74 GLU CB C 28.825 . 1
590 . 74 GLU HB2 H 2.104 . 1
591 . 74 GLU CG C 35.935 . 1
592 . 74 GLU HG2 H 2.379 . 2
593 . 74 GLU HG3 H 2.135 . 2
594 . 75 GLU N N 118.3 . 1
595 . 75 GLU H H 8.248 . 1
596 . 75 GLU CA C 58.059 . 1
597 . 75 GLU HA H 4.049 . 1
598 . 75 GLU CB C 28.825 . 1
599 . 75 GLU HB2 H 2.028 . 1
600 . 75 GLU CG C 36.05 . 1
601 . 75 GLU HG2 H 2.31 . 1
602 . 75 GLU C C 177.208 . 1
603 . 76 GLU N N 116.74 . 1
604 . 76 GLU H H 7.103 . 1
605 . 76 GLU CA C 55.698 . 1
606 . 76 GLU HA H 4.284 . 1
607 . 76 GLU CB C 29.067 . 1
608 . 76 GLU HB2 H 2.225 . 2
609 . 76 GLU HB3 H 2.031 . 2
610 . 76 GLU CG C 35.864 . 1
611 . 76 GLU HG2 H 2.41 . 2
612 . 76 GLU HG3 H 2.303 . 2
613 . 76 GLU C C 175.99 . 1
614 . 77 GLY N N 105.348 . 1
615 . 77 GLY H H 7.534 . 1
616 . 77 GLY CA C 45.063 . 1
617 . 77 GLY HA2 H 4.28 . 2
618 . 77 GLY HA3 H 3.629 . 2
619 . 77 GLY C C 173.598 . 1
620 . 78 LEU N N 120.237 . 1
621 . 78 LEU H H 7.397 . 1
622 . 78 LEU CA C 54.828 . 1
623 . 78 LEU HA H 4.795 . 1
624 . 78 LEU CB C 40.216 . 1
625 . 78 LEU HB2 H 1.561 . 2
626 . 78 LEU HB3 H 1.037 . 2
627 . 78 LEU CG C 28.5 . 1
628 . 78 LEU HG H 1.557 . 1
629 . 78 LEU HD1 H 0.805 . 1
630 . 78 LEU HD2 H 0.726 . 1
631 . 78 LEU CD1 C 25.099 . 1
632 . 78 LEU CD2 C 23.907 . 1
633 . 78 LEU C C 176.381 . 1
634 . 79 VAL N N 111.062 . 1
635 . 79 VAL H H 8.739 . 1
636 . 79 VAL CA C 57.99 . 1
637 . 79 VAL HA H 4.316 . 1
638 . 79 VAL CB C 33.663 . 1
639 . 79 VAL HB H 1.749 . 1
640 . 79 VAL HG1 H 0.172 . 1
641 . 79 VAL HG2 H -0.006 . 1
642 . 79 VAL CG1 C 22.919 . 1
643 . 79 VAL CG2 C 18.358 . 1
644 . 83 ARG CA C 52.593 . 1
645 . 83 ARG CB C 32.161 . 1
646 . 84 THR N N 116.624 . 1
647 . 84 THR H H 6.503 . 1
648 . 84 THR CA C 62.658 . 1
649 . 84 THR HA H 4.335 . 1
650 . 84 THR CB C 67.846 . 1
651 . 84 THR HB H 3.451 . 1
652 . 84 THR HG2 H 0.339 . 1
653 . 84 THR CG2 C 20.083 . 1
654 . 84 THR C C 172.249 . 1
655 . 85 TYR N N 125.876 . 1
656 . 85 TYR H H 8.816 . 1
657 . 85 TYR CA C 53.263 . 1
658 . 85 TYR HA H 5.047 . 1
659 . 85 TYR CB C 37.843 . 1
660 . 85 TYR HB2 H 2.998 . 2
661 . 85 TYR HB3 H 2.875 . 2
662 . 85 TYR HD1 H 6.996 . 1
663 . 85 TYR HE1 H 6.614 . 1
664 . 86 PRO CD C 52.138 . 1
665 . 86 PRO CA C 63.403 . 1
666 . 86 PRO HA H 4.359 . 1
667 . 86 PRO CB C 30.763 . 1
668 . 86 PRO HB2 H 1.991 . 1
669 . 86 PRO CG C 28.232 . 1
670 . 86 PRO HG2 H 1.815 . 1
671 . 86 PRO HD2 H 4.338 . 2
672 . 86 PRO HD3 H 3.69 . 2
673 . 86 PRO C C 175.772 . 1
674 . 87 LYS N N 116.978 . 1
675 . 87 LYS H H 8.565 . 1
676 . 87 LYS CA C 55.325 . 1
677 . 87 LYS HA H 4.193 . 1
678 . 87 LYS CB C 33.187 . 1
679 . 87 LYS HB2 H 1.865 . 2
680 . 87 LYS HB3 H 0.977 . 2
681 . 87 LYS CG C 25.463 . 1
682 . 87 LYS HG2 H 1.275 . 2
683 . 87 LYS HG3 H 1.164 . 2
684 . 87 LYS CD C 29.795 . 1
685 . 87 LYS HD2 H 1.976 . 2
686 . 87 LYS HD3 H 1.875 . 2
687 . 87 LYS CE C 41.405 . 1
688 . 87 LYS HE2 H 2.668 . 2
689 . 87 LYS HE3 H 2.502 . 2
690 . 87 LYS C C 174.816 . 1
691 . 88 THR N N 110.884 . 1
692 . 88 THR H H 7.398 . 1
693 . 88 THR CA C 59.426 . 1
694 . 88 THR HA H 4.047 . 1
695 . 88 THR CB C 73.373 . 1
696 . 88 THR HB H 4.554 . 1
697 . 88 THR HG2 H 1.034 . 1
698 . 88 THR CG2 C 21.566 . 1
699 . 88 THR C C 172.162 . 1
700 . 89 ASP N N 117.021 . 1
701 . 89 ASP H H 8.092 . 1
702 . 89 ASP CA C 55.946 . 1
703 . 89 ASP HA H 4.76 . 1
704 . 89 ASP CB C 39.731 . 1
705 . 89 ASP HB2 H 2.742 . 2
706 . 89 ASP HB3 H 2.451 . 2
707 . 89 ASP C C 176.381 . 1
708 . 90 LEU N N 119.825 . 1
709 . 90 LEU H H 7.98 . 1
710 . 90 LEU CA C 53.129 . 1
711 . 90 LEU HA H 5.22 . 1
712 . 90 LEU CB C 45.305 . 1
713 . 90 LEU HB2 H 1.528 . 2
714 . 90 LEU HB3 H 1.234 . 2
715 . 90 LEU HG H 0.816 . 1
716 . 90 LEU HD1 H 0.431 . 1
717 . 90 LEU HD2 H 0.295 . 1
718 . 91 GLU N N 122.002 . 1
719 . 91 GLU H H 8.304 . 1
720 . 91 GLU CA C 54.828 . 1
721 . 91 GLU HA H 3.849 . 1
722 . 91 GLU CB C 30.279 . 1
723 . 91 GLU HB2 H 1.979 . 2
724 . 91 GLU HB3 H 1.759 . 2
725 . 91 GLU CG C 34.352 . 1
726 . 91 GLU HG2 H 2.042 . 2
727 . 91 GLU HG3 H 1.971 . 2
728 . 91 GLU C C 174.99 . 1
729 . 92 ILE N N 123.158 . 1
730 . 92 ILE H H 9.007 . 1
731 . 92 ILE CA C 57.065 . 1
732 . 92 ILE HA H 5.055 . 1
733 . 92 ILE CB C 40.701 . 1
734 . 92 ILE HB H 1.535 . 1
735 . 92 ILE HG2 H 0.558 . 1
736 . 92 ILE CG2 C 18.03 . 1
737 . 92 ILE CG1 C 26.756 . 1
738 . 92 ILE HG12 H 0.957 . 1
739 . 92 ILE HD1 H 0.465 . 1
740 . 92 ILE CD1 C 12.505 . 1
741 . 92 ILE C C 174.555 . 1
742 . 93 GLU N N 125.558 . 1
743 . 93 GLU H H 9.312 . 1
744 . 93 GLU CA C 54.234 . 1
745 . 93 GLU HA H 4.78 . 1
746 . 93 GLU CB C 29.794 . 1
747 . 93 GLU HB2 H 1.968 . 2
748 . 93 GLU HB3 H 1.826 . 2
749 . 93 GLU CG C 35.38 . 1
750 . 93 GLU HG2 H 2.15 . 2
751 . 93 GLU HG3 H 2.02 . 2
752 . 93 GLU C C 176.033 . 1
753 . 94 LEU N N 126.223 . 1
754 . 94 LEU H H 8.775 . 1
755 . 94 LEU CA C 50.751 . 1
756 . 94 LEU HA H 4.51 . 1
757 . 94 LEU CB C 40.195 . 1
758 . 94 LEU HB2 H 1.341 . 2
759 . 94 LEU HB3 H 0.33 . 2
760 . 94 LEU CG C 27.412 . 1
761 . 94 LEU HG H 1.148 . 1
762 . 94 LEU HD1 H 0.733 . 1
763 . 94 LEU HD2 H 0.592 . 1
764 . 94 LEU CD1 C 25.316 . 1
765 . 94 LEU CD2 C 22.388 . 1
766 . 95 PRO CD C 49.584 . 1
767 . 95 PRO CA C 62.272 . 1
768 . 95 PRO HA H 4.81 . 1
769 . 95 PRO CB C 28.097 . 1
770 . 95 PRO HB2 H 2.339 . 2
771 . 95 PRO HB3 H 1.919 . 2
772 . 95 PRO CG C 27.569 . 1
773 . 95 PRO HG2 H 1.991 . 2
774 . 95 PRO HG3 H 1.765 . 2
775 . 95 PRO HD2 H 3.636 . 2
776 . 95 PRO HD3 H 3.14 . 2
777 . 95 PRO C C 174.946 . 1
778 . 96 TYR N N 116.019 . 1
779 . 96 TYR H H 7.467 . 1
780 . 96 TYR CA C 55.591 . 1
781 . 96 TYR HA H 4.776 . 1
782 . 96 TYR CB C 38.277 . 1
783 . 96 TYR HB2 H 3.255 . 2
784 . 96 TYR HB3 H 3.178 . 2
785 . 96 TYR HD1 H 6.913 . 1
786 . 96 TYR HE1 H 6.698 . 1
787 . 96 TYR C C 175.251 . 1
788 . 97 THR N N 111.825 . 1
789 . 97 THR H H 8.359 . 1
790 . 97 THR CA C 61.134 . 1
791 . 97 THR HA H 4.421 . 1
792 . 97 THR CB C 69.911 . 1
793 . 97 THR HB H 4.312 . 1
794 . 97 THR HG2 H 1.174 . 1
795 . 97 THR CG2 C 22.123 . 1
796 . 98 HIS N N 120.37 . 1
797 . 98 HIS H H 8.336 . 1
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