data_25172
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
H, 13C and 15N assignments of EGF domains 4 to 7 of human Notch-1
;
_BMRB_accession_number 25172
_BMRB_flat_file_name bmr25172.str
_Entry_type original
_Submission_date 2014-08-25
_Accession_date 2014-08-25
_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 Handford Penny A. .
2 Redfield Christina . .
3 Weisshuhn Philip C. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 668
"13C chemical shifts" 489
"15N chemical shifts" 146
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2016-06-30 original BMRB .
stop_
_Original_release_date 2016-06-30
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Non-Linear and Flexible Regions of the Human Notch1 Extracellular Domain Revealed by High-Resolution Structural Studies
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 26996961
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Weisshuhn Philip C. .
2 Sheppard Devon . .
3 Taylor Paul . .
4 Whiteman Pat . .
5 Lea Susan M. .
6 Handford Penny A. .
7 Redfield Christina . .
stop_
_Journal_abbreviation Structure
_Journal_volume 24
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 555
_Page_last 566
_Year 2016
_Details .
loop_
_Keyword
'EGF domain'
'Human Notch-1'
'NMR resonance assignment'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Ca-bound hN-1 4-7'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'hN-1 4-7' $hN-1_4-7
'Ca2+, 1' $entity_CA
'Ca2+, 2' $entity_CA
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_hN-1_4-7
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common hN-1_4-7
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 157
_Mol_residue_sequence
;
SAQADPCASNPCANGGQCLP
FEASYICHCPPSFHGPTCRQ
DVNECGQKPGLCRHGGTCHN
EVGSYRCVCRATHTGPNCER
PYVPCSPSPCQNGGTCRPTG
DVTHECACLPGFTGQNCEEN
IDDCPGNNCKNGGACVDGVN
TYNCRCPPEWTGQYCTE
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 SER 2 2 ALA 3 3 GLN 4 4 ALA 5 5 ASP
6 6 PRO 7 7 CYS 8 8 ALA 9 9 SER 10 10 ASN
11 11 PRO 12 12 CYS 13 13 ALA 14 14 ASN 15 15 GLY
16 16 GLY 17 17 GLN 18 18 CYS 19 19 LEU 20 20 PRO
21 21 PHE 22 22 GLU 23 23 ALA 24 24 SER 25 25 TYR
26 26 ILE 27 27 CYS 28 28 HIS 29 29 CYS 30 30 PRO
31 31 PRO 32 32 SER 33 33 PHE 34 34 HIS 35 35 GLY
36 36 PRO 37 37 THR 38 38 CYS 39 39 ARG 40 40 GLN
41 41 ASP 42 42 VAL 43 43 ASN 44 44 GLU 45 45 CYS
46 46 GLY 47 47 GLN 48 48 LYS 49 49 PRO 50 50 GLY
51 51 LEU 52 52 CYS 53 53 ARG 54 54 HIS 55 55 GLY
56 56 GLY 57 57 THR 58 58 CYS 59 59 HIS 60 60 ASN
61 61 GLU 62 62 VAL 63 63 GLY 64 64 SER 65 65 TYR
66 66 ARG 67 67 CYS 68 68 VAL 69 69 CYS 70 70 ARG
71 71 ALA 72 72 THR 73 73 HIS 74 74 THR 75 75 GLY
76 76 PRO 77 77 ASN 78 78 CYS 79 79 GLU 80 80 ARG
81 81 PRO 82 82 TYR 83 83 VAL 84 84 PRO 85 85 CYS
86 86 SER 87 87 PRO 88 88 SER 89 89 PRO 90 90 CYS
91 91 GLN 92 92 ASN 93 93 GLY 94 94 GLY 95 95 THR
96 96 CYS 97 97 ARG 98 98 PRO 99 99 THR 100 100 GLY
101 101 ASP 102 102 VAL 103 103 THR 104 104 HIS 105 105 GLU
106 106 CYS 107 107 ALA 108 108 CYS 109 109 LEU 110 110 PRO
111 111 GLY 112 112 PHE 113 113 THR 114 114 GLY 115 115 GLN
116 116 ASN 117 117 CYS 118 118 GLU 119 119 GLU 120 120 ASN
121 121 ILE 122 122 ASP 123 123 ASP 124 124 CYS 125 125 PRO
126 126 GLY 127 127 ASN 128 128 ASN 129 129 CYS 130 130 LYS
131 131 ASN 132 132 GLY 133 133 GLY 134 134 ALA 135 135 CYS
136 136 VAL 137 137 ASP 138 138 GLY 139 139 VAL 140 140 ASN
141 141 THR 142 142 TYR 143 143 ASN 144 144 CYS 145 145 ARG
146 146 CYS 147 147 PRO 148 148 PRO 149 149 GLU 150 150 TRP
151 151 THR 152 152 GLY 153 153 GLN 154 154 TYR 155 155 CYS
156 156 THR 157 157 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
#############
# Ligands #
#############
save_CA
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 'CALCIUM ION'
_BMRB_code CA
_PDB_code CA
_Molecular_mass 40.078
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
CA CA CA . 2 . ?
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
_Gene_mnemonic
$hN-1_4-7 human 9606 Eukaryota Metazoa Homo sapiens TAN1
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
$hN-1_4-7 'recombinant technology' . Escherichia coli . pQE-30
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_4-7_D20
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$hN-1_4-7 0.4 mM '[U-99% 15N]'
'sodium chloride' 0.15 M 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_4-7_15N
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$hN-1_4-7 1 mM '[U-99% 13C; U-99% 15N]'
'Calcium chloride' 30 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_4-7_15N-13C
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$hN-1_4-7 0.4 mM '[U-99% 13C; U-99% 15N]'
'Calcium chloride' 30 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_4-5_15N
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$hN-1_4-7 1 mM '[U-99% 15N]'
'Calcium chloride' 30 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_5-7_15N
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$hN-1_4-7 3.2 mM '[U-99% 15N]'
'Calcium chloride' 80 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_5-7_15N-13C
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$hN-1_4-7 2 mM '[U-99% 13C; U-99% 15N]'
'Calcium chloride' 80 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_4-6_15N
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$hN-1_4-7 1.6 mM '[U-99% 13C; U-99% 15N]'
'Calcium chloride' 30 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_4-6_15N-13C
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$hN-1_4-7 1 mM '[U-99% 13C; U-99% 15N]'
'Calcium chloride' 30 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_CCPN_Analysis
_Saveframe_category software
_Name CCPN_Analysis
_Version .
loop_
_Vendor
_Address
_Electronic_address
CCPN . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 500
_Details cryoprobe
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Home-built
_Model OMEGA
_Field_strength 500
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Home-built
_Model OMEGA
_Field_strength 600
_Details .
save_
save_spectrometer_4
_Saveframe_category NMR_spectrometer
_Manufacturer Home-built
_Model OMEGA
_Field_strength 750
_Details .
save_
save_spectrometer_5
_Saveframe_category NMR_spectrometer
_Manufacturer Home-built
_Model OMEGA
_Field_strength 950
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_1D_1H_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '1D 1H'
_Sample_label $4-7_D20
save_
save_3D_1H-15N_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $4-7_15N
save_
save_3D_1H-15N_TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $4-7_15N
save_
save_3D_1H-15N_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $4-5_15N
save_
save_3D_1H-15N_TOCSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $4-5_15N
save_
save_3D_1H-15N_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $5-7_15N
save_
save_3D_1H-15N_TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $5-7_15N
save_
save_3D_1H-15N_NOESY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $4-6_15N
save_
save_3D_1H-15N_TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $4-6_15N
save_
save_2D_1H-15N_HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $4-7_15N-13C
save_
save_2D_1H-15N_HSQC_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $5-7_15N-13C
save_
save_2D_1H-15N_HSQC_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $4-5_15N
save_
save_2D_1H-15N_HSQC_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $5-7_15N
save_
save_2D_1H-15N_HSQC_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $4-6_15N-13C
save_
save_3D_HBHA(CO)NH_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $5-7_15N-13C
save_
save_3D_HBHA(CO)NH_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $4-6_15N-13C
save_
save_3D_HNCA_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $5-7_15N-13C
save_
save_3D_HNCA_18
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $4-6_15N-13C
save_
save_3D_HNCA_19
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $4-7_15N-13C
save_
save_3D_CBCA(CO)NH_20
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $5-7_15N-13C
save_
save_3D_CBCA(CO)NH_21
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $4-6_15N-13C
save_
save_3D_CBCA(CO)NH_22
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $4-7_15N-13C
save_
save_3D_HNCO_23
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $4-7_15N-13C
save_
save_3D_HNCO_24
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $5-7_15N-13C
save_
save_2D_1H-1H_NOESY_25
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $4-7_D20
save_
save_2D_1H-15N_HSQC_26
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $4-7_15N
save_
save_3D_HN(CO)CA_27
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $5-7_15N-13C
save_
save_3D_HN(CO)CA_28
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $4-7_15N-13C
save_
save_3D_HCCH-TOCSY_29
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $5-7_15N-13C
save_
save_3D_HCCH-TOCSY_30
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $4-6_15N-13C
save_
save_3D_1H-13C_NOESY_31
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $4-6_15N-13C
save_
save_3D_1H-13C_NOESY_32
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $5-7_15N-13C
save_
save_2D_1H-13C_HSQC_33
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $4-6_15N-13C
save_
save_2D_1H-13C_HSQC_34
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $5-7_15N-13C
save_
save_2D_1H-13C_HSQC_35
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $4-7_15N-13C
save_
#######################
# Sample conditions #
#######################
save_1D_1H
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 150 . mM
pH 7.5 . pH
pressure 1 . atm
temperature 273 . K
stop_
save_
save_30_mM_Ca2+
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 120 . mM
pH 6.1 . pH
pressure 1 . atm
temperature 273 . K
stop_
save_
save_80_mM_Ca2+
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 320 . mM
pH 6.1 . pH
pressure 1 . atm
temperature 273 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$CCPN_Analysis
stop_
loop_
_Experiment_label
'3D 1H-15N NOESY'
'3D 1H-15N TOCSY'
'2D 1H-15N HSQC'
'3D HBHA(CO)NH'
'3D HNCA'
'3D CBCA(CO)NH'
'2D 1H-1H NOESY'
'3D HN(CO)CA'
'3D HCCH-TOCSY'
'3D 1H-13C NOESY'
'2D 1H-13C HSQC'
stop_
loop_
_Sample_label
$4-7_15N
$5-7_15N
$4-6_15N
$4-7_15N-13C
$4-5_15N
$4-6_15N-13C
$5-7_15N-13C
$4-7_D20
stop_
_Sample_conditions_label $30_mM_Ca2+
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'hN-1 4-7'
_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 3 3 GLN H H 8.395 0.007 1
2 3 3 GLN HA H 4.320 0.011 1
3 3 3 GLN HB2 H 2.081 0.000 2
4 3 3 GLN HB3 H 1.986 0.000 2
5 3 3 GLN HG2 H 2.372 0.000 2
6 3 3 GLN HG3 H 2.390 0.018 2
7 3 3 GLN C C 175.556 0.000 1
8 3 3 GLN CA C 55.780 0.017 1
9 3 3 GLN CB C 29.836 0.000 1
10 3 3 GLN CG C 33.804 0.000 1
11 3 3 GLN N N 120.100 0.052 1
12 4 4 ALA H H 8.362 0.007 1
13 4 4 ALA HA H 4.264 0.009 1
14 4 4 ALA HB H 1.338 0.000 1
15 4 4 ALA C C 176.996 0.000 1
16 4 4 ALA CA C 52.377 0.000 1
17 4 4 ALA CB C 19.515 0.000 1
18 4 4 ALA N N 125.877 0.109 1
19 5 5 ASP H H 8.353 0.007 1
20 5 5 ASP HA H 4.913 0.016 1
21 5 5 ASP HB2 H 2.681 0.022 2
22 5 5 ASP HB3 H 2.830 0.014 2
23 5 5 ASP CA C 51.444 0.025 1
24 5 5 ASP CB C 41.753 0.025 1
25 5 5 ASP N N 120.896 0.132 1
26 6 6 PRO HA H 4.444 0.013 1
27 6 6 PRO HB2 H 2.428 0.012 2
28 6 6 PRO HB3 H 1.867 0.000 2
29 6 6 PRO HG2 H 1.969 0.012 2
30 6 6 PRO HG3 H 2.147 0.012 2
31 6 6 PRO HD2 H 3.975 0.000 2
32 6 6 PRO HD3 H 3.986 0.015 2
33 6 6 PRO C C 177.412 0.000 1
34 6 6 PRO CA C 64.414 0.064 1
35 6 6 PRO CB C 33.221 0.044 1
36 6 6 PRO CG C 27.579 0.024 1
37 6 6 PRO CD C 51.135 0.000 1
38 7 7 CYS H H 8.433 0.008 1
39 7 7 CYS HA H 4.459 0.025 1
40 7 7 CYS HB2 H 2.946 0.006 2
41 7 7 CYS HB3 H 3.225 0.003 2
42 7 7 CYS C C 176.578 0.000 1
43 7 7 CYS CA C 53.903 0.003 1
44 7 7 CYS CB C 39.793 0.000 1
45 7 7 CYS N N 114.205 0.139 1
46 8 8 ALA H H 7.585 0.007 1
47 8 8 ALA HA H 4.015 0.007 1
48 8 8 ALA HB H 1.480 0.003 1
49 8 8 ALA C C 178.324 0.000 1
50 8 8 ALA CA C 55.379 0.002 1
51 8 8 ALA CB C 18.755 0.000 1
52 8 8 ALA N N 125.556 0.130 1
53 9 9 SER H H 7.729 0.007 1
54 9 9 SER HA H 4.358 0.000 1
55 9 9 SER HB2 H 3.787 0.000 1
56 9 9 SER HB3 H 3.787 0.000 1
57 9 9 SER C C 173.844 0.000 1
58 9 9 SER CA C 57.738 0.002 1
59 9 9 SER CB C 63.112 0.000 1
60 9 9 SER N N 110.392 0.128 1
61 10 10 ASN H H 8.012 0.008 1
62 10 10 ASN HA H 4.426 0.000 1
63 10 10 ASN HB2 H 2.896 0.000 1
64 10 10 ASN HB3 H 2.896 0.000 1
65 10 10 ASN HD21 H 7.418 0.000 1
66 10 10 ASN HD22 H 6.696 0.000 1
67 10 10 ASN CA C 53.516 0.000 1
68 10 10 ASN CB C 37.718 0.000 1
69 10 10 ASN N N 117.532 0.038 1
70 10 10 ASN ND2 N 111.902 0.001 1
71 11 11 PRO HA H 4.272 0.019 1
72 11 11 PRO HB2 H 1.644 0.016 2
73 11 11 PRO HB3 H 1.770 0.011 2
74 11 11 PRO HG2 H 1.219 0.000 2
75 11 11 PRO HG3 H 0.742 0.000 2
76 11 11 PRO HD2 H 3.475 0.000 1
77 11 11 PRO HD3 H 3.475 0.000 1
78 11 11 PRO C C 176.942 0.000 1
79 11 11 PRO CA C 64.084 0.081 1
80 11 11 PRO CB C 32.676 0.029 1
81 11 11 PRO CG C 26.519 0.000 1
82 11 11 PRO CD C 50.713 0.000 1
83 12 12 CYS H H 7.820 0.013 1
84 12 12 CYS HA H 4.320 0.000 1
85 12 12 CYS HB2 H 2.778 0.000 2
86 12 12 CYS HB3 H 2.334 0.000 2
87 12 12 CYS C C 173.288 0.000 1
88 12 12 CYS CA C 53.346 0.016 1
89 12 12 CYS CB C 38.798 0.000 1
90 12 12 CYS N N 118.113 0.056 1
91 13 13 ALA H H 8.308 0.009 1
92 13 13 ALA HA H 4.308 0.000 1
93 13 13 ALA HB H 1.195 0.000 1
94 13 13 ALA C C 177.207 0.000 1
95 13 13 ALA CA C 51.399 0.003 1
96 13 13 ALA CB C 21.517 0.000 1
97 13 13 ALA N N 127.399 0.073 1
98 14 14 ASN H H 8.602 0.014 1
99 14 14 ASN HA H 4.027 0.001 1
100 14 14 ASN HB2 H 2.148 0.000 2
101 14 14 ASN HB3 H 2.038 0.000 2
102 14 14 ASN C C 174.549 0.000 1
103 14 14 ASN CA C 55.041 0.000 1
104 14 14 ASN CB C 37.399 0.000 1
105 14 14 ASN N N 111.060 0.148 1
106 15 15 GLY H H 8.490 0.008 1
107 15 15 GLY HA2 H 3.636 0.000 2
108 15 15 GLY HA3 H 4.105 0.017 2
109 15 15 GLY C C 176.404 0.000 1
110 15 15 GLY CA C 45.250 0.017 1
111 15 15 GLY N N 103.207 0.124 1
112 16 16 GLY H H 7.879 0.006 1
113 16 16 GLY HA2 H 4.325 0.011 2
114 16 16 GLY HA3 H 3.511 0.008 2
115 16 16 GLY C C 171.149 0.000 1
116 16 16 GLY CA C 46.026 0.062 1
117 16 16 GLY N N 106.685 0.264 1
118 17 17 GLN H H 8.430 0.011 1
119 17 17 GLN HA H 4.530 0.000 1
120 17 17 GLN HB2 H 2.088 0.000 2
121 17 17 GLN HB3 H 2.190 0.000 2
122 17 17 GLN HG2 H 2.343 0.000 2
123 17 17 GLN HG3 H 2.428 0.000 2
124 17 17 GLN C C 173.880 0.000 1
125 17 17 GLN CA C 54.540 0.000 1
126 17 17 GLN CB C 31.231 0.000 1
127 17 17 GLN N N 121.840 0.138 1
128 18 18 CYS H H 8.927 0.012 1
129 18 18 CYS HA H 5.042 0.000 1
130 18 18 CYS HB2 H 3.040 0.000 1
131 18 18 CYS HB3 H 3.040 0.000 1
132 18 18 CYS C C 173.997 0.000 1
133 18 18 CYS CA C 57.336 0.000 1
134 18 18 CYS CB C 38.773 0.000 1
135 18 18 CYS N N 127.741 0.145 1
136 19 19 LEU H H 9.403 0.005 1
137 19 19 LEU HA H 5.107 0.009 1
138 19 19 LEU HB2 H 1.624 0.005 2
139 19 19 LEU HB3 H 1.629 0.000 2
140 19 19 LEU HG H 1.647 0.000 1
141 19 19 LEU HD1 H 0.931 0.000 2
142 19 19 LEU HD2 H 0.794 0.000 2
143 19 19 LEU CA C 52.595 0.015 1
144 19 19 LEU CB C 44.046 0.000 1
145 19 19 LEU CG C 27.200 0.000 1
146 19 19 LEU CD1 C 24.529 0.000 2
147 19 19 LEU CD2 C 25.291 0.000 2
148 19 19 LEU N N 132.736 0.176 1
149 20 20 PRO HA H 4.657 0.012 1
150 20 20 PRO HB2 H 2.289 0.000 2
151 20 20 PRO HB3 H 2.044 0.000 2
152 20 20 PRO HD3 H 3.909 0.000 1
153 20 20 PRO C C 176.463 0.000 1
154 20 20 PRO CA C 62.956 0.023 1
155 20 20 PRO CB C 32.679 0.013 1
156 20 20 PRO CD C 50.235 0.000 1
157 21 21 PHE H H 8.226 0.005 1
158 21 21 PHE HA H 4.504 0.000 1
159 21 21 PHE HB2 H 2.568 0.000 2
160 21 21 PHE HB3 H 2.945 0.000 2
161 21 21 PHE C C 173.592 0.000 1
162 21 21 PHE CA C 58.417 0.013 1
163 21 21 PHE CB C 41.875 0.000 1
164 21 21 PHE N N 123.496 0.132 1
165 22 22 GLU H H 8.914 0.011 1
166 22 22 GLU HA H 3.493 0.000 1
167 22 22 GLU HB2 H 1.826 0.000 1
168 22 22 GLU HB3 H 1.826 0.000 1
169 22 22 GLU HG2 H 1.442 0.000 2
170 22 22 GLU HG3 H 1.649 0.000 2
171 22 22 GLU C C 175.868 0.000 1
172 22 22 GLU CA C 58.438 0.008 1
173 22 22 GLU CB C 27.095 0.000 1
174 22 22 GLU N N 126.242 0.172 1
175 23 23 ALA H H 8.212 0.006 1
176 23 23 ALA HA H 4.600 0.014 1
177 23 23 ALA HB H 1.443 0.011 1
178 23 23 ALA C C 177.000 0.000 1
179 23 23 ALA CA C 52.442 0.018 1
180 23 23 ALA CB C 18.937 0.061 1
181 23 23 ALA N N 125.087 0.106 1
182 24 24 SER H H 8.466 0.012 1
183 24 24 SER HA H 4.670 0.000 1
184 24 24 SER HB2 H 3.862 0.000 1
185 24 24 SER HB3 H 3.862 0.000 1
186 24 24 SER C C 173.241 0.000 1
187 24 24 SER CA C 55.884 0.000 1
188 24 24 SER CB C 63.727 0.000 1
189 24 24 SER N N 116.269 0.111 1
190 25 25 TYR H H 8.381 0.010 1
191 25 25 TYR HA H 5.601 0.000 1
192 25 25 TYR HB2 H 3.172 0.000 2
193 25 25 TYR HB3 H 2.590 0.000 2
194 25 25 TYR C C 173.617 0.000 1
195 25 25 TYR CA C 56.189 0.000 1
196 25 25 TYR CB C 42.880 0.000 1
197 25 25 TYR N N 120.714 0.137 1
198 26 26 ILE H H 9.272 0.014 1
199 26 26 ILE HA H 4.521 0.017 1
200 26 26 ILE HB H 1.675 0.011 1
201 26 26 ILE HG12 H 0.964 0.000 2
202 26 26 ILE HG13 H 1.326 0.000 2
203 26 26 ILE HG2 H 0.721 0.000 1
204 26 26 ILE HD1 H 0.588 0.000 1
205 26 26 ILE C C 174.519 0.000 1
206 26 26 ILE CA C 59.837 0.008 1
207 26 26 ILE CB C 42.690 0.027 1
208 26 26 ILE CG1 C 27.253 0.000 1
209 26 26 ILE CG2 C 17.927 0.000 1
210 26 26 ILE CD1 C 13.659 0.000 1
211 26 26 ILE N N 117.856 0.250 1
212 27 27 CYS H H 8.699 0.004 1
213 27 27 CYS HA H 5.587 0.017 1
214 27 27 CYS HB2 H 2.580 0.011 2
215 27 27 CYS HB3 H 2.978 0.011 2
216 27 27 CYS C C 174.758 0.000 1
217 27 27 CYS CA C 53.483 0.042 1
218 27 27 CYS CB C 43.246 0.056 1
219 27 27 CYS N N 119.089 0.100 1
220 28 28 HIS H H 9.563 0.005 1
221 28 28 HIS HA H 5.044 0.010 1
222 28 28 HIS HB2 H 3.331 0.000 2
223 28 28 HIS HB3 H 3.123 0.000 2
224 28 28 HIS C C 175.509 0.000 1
225 28 28 HIS CA C 53.929 0.000 1
226 28 28 HIS CB C 29.767 0.067 1
227 28 28 HIS N N 123.788 0.107 1
228 29 29 CYS H H 9.223 0.013 1
229 29 29 CYS HA H 5.066 0.019 1
230 29 29 CYS HB2 H 3.268 0.008 2
231 29 29 CYS HB3 H 2.734 0.006 2
232 29 29 CYS CA C 52.611 0.000 1
233 29 29 CYS CB C 35.991 0.050 1
234 29 29 CYS N N 126.080 0.131 1
235 30 30 PRO HB3 H 2.204 0.000 1
236 30 30 PRO HG2 H 1.839 0.000 2
237 30 30 PRO HG3 H 1.988 0.000 2
238 30 30 PRO HD3 H 3.221 0.000 1
239 31 31 PRO HA H 4.463 0.014 1
240 31 31 PRO HB2 H 2.399 0.009 2
241 31 31 PRO HB3 H 1.999 0.022 2
242 31 31 PRO C C 176.542 0.000 1
243 31 31 PRO CA C 64.761 0.028 1
244 31 31 PRO CB C 31.861 0.075 1
245 32 32 SER H H 7.345 0.012 1
246 32 32 SER HA H 3.967 0.000 1
247 32 32 SER HB2 H 3.689 0.000 1
248 32 32 SER HB3 H 3.689 0.000 1
249 32 32 SER C C 174.307 0.000 1
250 32 32 SER CA C 58.022 0.000 1
251 32 32 SER CB C 63.696 0.000 1
252 32 32 SER N N 108.037 0.073 1
253 33 33 PHE H H 8.100 0.005 1
254 33 33 PHE HA H 5.344 0.000 1
255 33 33 PHE HB2 H 3.133 0.000 2
256 33 33 PHE HB3 H 2.331 0.000 2
257 33 33 PHE C C 173.164 0.000 1
258 33 33 PHE CA C 58.007 0.000 1
259 33 33 PHE CB C 46.296 0.000 1
260 33 33 PHE N N 119.082 0.111 1
261 34 34 HIS H H 9.791 0.013 1
262 34 34 HIS HA H 5.086 0.000 1
263 34 34 HIS HB2 H 3.058 0.000 2
264 34 34 HIS HB3 H 3.304 0.000 2
265 34 34 HIS C C 173.770 0.000 1
266 34 34 HIS CA C 54.762 0.000 1
267 34 34 HIS CB C 31.581 0.000 1
268 34 34 HIS N N 115.359 0.099 1
269 35 35 GLY H H 8.073 0.008 1
270 35 35 GLY HA2 H 3.901 0.000 2
271 35 35 GLY HA3 H 4.817 0.000 2
272 35 35 GLY CA C 44.146 0.000 1
273 35 35 GLY N N 108.063 0.109 1
274 36 36 PRO HA H 4.423 0.011 1
275 36 36 PRO HB2 H 2.470 0.013 2
276 36 36 PRO HB3 H 2.132 0.015 2
277 36 36 PRO HG3 H 2.484 0.000 1
278 36 36 PRO HD2 H 3.744 0.000 2
279 36 36 PRO HD3 H 3.835 0.000 2
280 36 36 PRO C C 178.049 0.000 1
281 36 36 PRO CA C 65.286 0.018 1
282 36 36 PRO CB C 32.160 0.044 1
283 36 36 PRO CG C 32.853 0.000 1
284 36 36 PRO CD C 49.832 0.000 1
285 37 37 THR H H 8.321 0.014 1
286 37 37 THR HA H 5.123 0.018 1
287 37 37 THR HB H 5.004 0.000 1
288 37 37 THR HG2 H 1.297 0.000 1
289 37 37 THR C C 174.324 0.000 1
290 37 37 THR CA C 59.633 0.005 1
291 37 37 THR CB C 69.239 0.000 1
292 37 37 THR CG2 C 22.674 0.000 1
293 37 37 THR N N 104.356 0.125 1
294 38 38 CYS H H 7.559 0.002 1
295 38 38 CYS HA H 4.111 0.000 1
296 38 38 CYS HB2 H 3.015 0.000 2
297 38 38 CYS HB3 H 3.703 0.000 2
298 38 38 CYS C C 174.541 0.000 1
299 38 38 CYS CA C 54.402 0.000 1
300 38 38 CYS CB C 35.518 0.000 1
301 38 38 CYS N N 111.798 0.119 1
302 39 39 ARG H H 8.511 0.012 1
303 39 39 ARG HA H 4.003 0.014 1
304 39 39 ARG HB2 H 1.916 0.010 2
305 39 39 ARG HB3 H 1.906 0.000 2
306 39 39 ARG HG2 H 1.263 0.000 1
307 39 39 ARG HG3 H 1.263 0.000 1
308 39 39 ARG HD2 H 3.104 0.000 1
309 39 39 ARG HD3 H 3.104 0.000 1
310 39 39 ARG C C 177.231 0.000 1
311 39 39 ARG CA C 57.256 0.037 1
312 39 39 ARG CB C 31.299 0.031 1
313 39 39 ARG CG C 29.257 0.000 1
314 39 39 ARG CD C 43.392 0.000 1
315 39 39 ARG N N 115.314 0.184 1
316 40 40 GLN H H 8.309 0.008 1
317 40 40 GLN HA H 4.630 0.000 1
318 40 40 GLN HB2 H 1.718 0.000 2
319 40 40 GLN HB3 H 1.337 0.000 2
320 40 40 GLN HG2 H 2.266 0.003 2
321 40 40 GLN HG3 H 2.338 0.000 2
322 40 40 GLN C C 175.257 0.000 1
323 40 40 GLN CA C 55.231 0.089 1
324 40 40 GLN CB C 29.500 0.000 1
325 40 40 GLN CG C 34.555 0.046 1
326 40 40 GLN N N 118.699 0.104 1
327 41 41 ASP H H 9.063 0.006 1
328 41 41 ASP HA H 4.450 0.000 1
329 41 41 ASP HB2 H 2.696 0.025 2
330 41 41 ASP HB3 H 2.454 0.025 2
331 41 41 ASP C C 176.570 0.000 1
332 41 41 ASP CA C 55.616 0.000 1
333 41 41 ASP CB C 43.527 0.043 1
334 41 41 ASP N N 125.221 0.116 1
335 42 42 VAL H H 7.547 0.012 1
336 42 42 VAL HA H 3.697 0.007 1
337 42 42 VAL HB H 1.515 0.023 1
338 42 42 VAL HG1 H 0.552 0.023 2
339 42 42 VAL HG2 H 0.521 0.000 2
340 42 42 VAL CA C 62.369 0.019 1
341 42 42 VAL CB C 33.386 0.000 1
342 42 42 VAL CG1 C 20.082 0.000 2
343 42 42 VAL CG2 C 23.607 0.000 2
344 42 42 VAL N N 126.955 0.197 1
345 45 45 CYS HA H 4.196 0.014 1
346 45 45 CYS HB2 H 3.171 0.000 2
347 45 45 CYS HB3 H 2.998 0.000 2
348 45 45 CYS C C 176.989 0.000 1
349 45 45 CYS CA C 54.160 0.042 1
350 45 45 CYS CB C 35.892 0.000 1
351 46 46 GLY H H 7.112 0.019 1
352 46 46 GLY HA2 H 3.935 0.000 2
353 46 46 GLY HA3 H 3.623 0.019 2
354 46 46 GLY C C 174.802 0.000 1
355 46 46 GLY CA C 45.662 0.033 1
356 46 46 GLY N N 104.826 0.151 1
357 47 47 GLN H H 7.469 0.007 1
358 47 47 GLN HA H 4.091 0.000 1
359 47 47 GLN HB2 H 1.966 0.000 2
360 47 47 GLN HB3 H 1.833 0.000 2
361 47 47 GLN HG2 H 2.251 0.000 1
362 47 47 GLN HG3 H 2.251 0.000 1
363 47 47 GLN HE21 H 7.357 0.000 1
364 47 47 GLN HE22 H 6.754 0.000 1
365 47 47 GLN C C 176.144 0.000 1
366 47 47 GLN CA C 57.109 0.004 1
367 47 47 GLN CB C 30.316 0.000 1
368 47 47 GLN N N 118.385 0.083 1
369 47 47 GLN NE2 N 111.894 0.000 1
370 48 48 LYS H H 7.270 0.008 1
371 48 48 LYS HA H 4.653 0.002 1
372 48 48 LYS HB2 H 1.662 0.000 1
373 48 48 LYS HB3 H 1.662 0.000 1
374 48 48 LYS HG2 H 1.196 0.018 2
375 48 48 LYS HG3 H 1.215 0.000 2
376 48 48 LYS HD2 H 1.559 0.000 1
377 48 48 LYS HD3 H 1.559 0.000 1
378 48 48 LYS HE3 H 2.872 0.000 1
379 48 48 LYS CA C 53.045 0.000 1
380 48 48 LYS CB C 33.626 0.000 1
381 48 48 LYS CG C 24.525 0.000 1
382 48 48 LYS CD C 29.435 0.000 1
383 48 48 LYS N N 117.821 0.155 1
384 49 49 PRO HA H 4.417 0.016 1
385 49 49 PRO HB2 H 2.284 0.011 2
386 49 49 PRO HB3 H 1.824 0.000 2
387 49 49 PRO C C 178.391 0.000 1
388 49 49 PRO CA C 63.548 0.015 1
389 49 49 PRO CB C 31.765 0.087 1
390 50 50 GLY H H 8.622 0.008 1
391 50 50 GLY HA3 H 3.764 0.013 1
392 50 50 GLY C C 174.590 0.000 1
393 50 50 GLY CA C 45.768 0.021 1
394 50 50 GLY N N 110.610 0.120 1
395 51 51 LEU H H 7.270 0.006 1
396 51 51 LEU HA H 3.764 0.013 1
397 51 51 LEU HB2 H 1.712 0.022 2
398 51 51 LEU HB3 H 1.465 0.017 2
399 51 51 LEU HD1 H 0.521 0.000 2
400 51 51 LEU HD2 H 0.118 0.000 2
401 51 51 LEU C C 177.491 0.000 1
402 51 51 LEU CA C 57.872 0.000 1
403 51 51 LEU CB C 42.902 0.107 1
404 51 51 LEU CD1 C 23.607 0.000 2
405 51 51 LEU CD2 C 25.123 0.000 2
406 51 51 LEU N N 121.354 0.141 1
407 52 52 CYS H H 8.589 0.016 1
408 52 52 CYS HB2 H 2.520 0.000 2
409 52 52 CYS HB3 H 2.386 0.000 2
410 52 52 CYS C C 173.398 0.000 1
411 52 52 CYS CA C 51.979 0.000 1
412 52 52 CYS CB C 36.021 0.000 1
413 52 52 CYS N N 115.583 0.119 1
414 53 53 ARG H H 7.852 0.019 1
415 53 53 ARG HA H 3.891 0.011 1
416 53 53 ARG HB2 H 1.611 0.000 2
417 53 53 ARG HB3 H 1.765 0.000 2
418 53 53 ARG C C 175.612 0.044 1
419 53 53 ARG CA C 56.129 0.005 1
420 53 53 ARG CB C 31.460 0.000 1
421 53 53 ARG N N 121.544 0.145 1
422 54 54 HIS H H 8.637 0.016 1
423 54 54 HIS HA H 4.055 0.000 1
424 54 54 HIS HB3 H 2.561 0.000 1
425 54 54 HIS C C 176.891 0.000 1
426 54 54 HIS CA C 56.747 0.000 1
427 54 54 HIS CB C 26.441 0.000 1
428 54 54 HIS N N 113.751 0.080 1
429 55 55 GLY H H 8.858 0.006 1
430 55 55 GLY HA2 H 3.767 0.006 2
431 55 55 GLY HA3 H 4.000 0.001 2
432 55 55 GLY C C 175.530 0.000 1
433 55 55 GLY CA C 45.847 0.000 1
434 55 55 GLY N N 107.171 0.168 1
435 56 56 GLY H H 7.207 0.011 1
436 56 56 GLY HA2 H 3.400 0.000 2
437 56 56 GLY HA3 H 4.393 0.000 2
438 56 56 GLY C C 171.560 0.000 1
439 56 56 GLY CA C 45.581 0.000 1
440 56 56 GLY N N 106.860 0.165 1
441 57 57 THR H H 8.773 0.009 1
442 57 57 THR HA H 4.452 0.000 1
443 57 57 THR HB H 4.004 0.000 1
444 57 57 THR HG2 H 1.073 0.000 1
445 57 57 THR C C 172.332 0.000 1
446 57 57 THR CA C 62.011 0.000 1
447 57 57 THR CB C 71.072 0.000 1
448 57 57 THR N N 116.316 0.124 1
449 58 58 CYS H H 8.974 0.009 1
450 58 58 CYS HA H 5.139 0.002 1
451 58 58 CYS HB2 H 3.020 0.000 2
452 58 58 CYS HB3 H 3.043 0.000 2
453 58 58 CYS C C 173.996 0.000 1
454 58 58 CYS CA C 57.796 0.037 1
455 58 58 CYS CB C 38.056 0.034 1
456 58 58 CYS N N 129.000 0.111 1
457 59 59 HIS H H 9.738 0.008 1
458 59 59 HIS HA H 4.865 0.000 1
459 59 59 HIS HB2 H 3.126 0.000 2
460 59 59 HIS HB3 H 3.000 0.000 2
461 59 59 HIS C C 174.009 0.000 1
462 59 59 HIS CA C 55.099 0.000 1
463 59 59 HIS CB C 31.545 0.000 1
464 59 59 HIS N N 129.368 0.145 1
465 60 60 ASN H H 9.290 0.007 1
466 60 60 ASN HA H 4.834 0.000 1
467 60 60 ASN HB2 H 2.658 0.000 2
468 60 60 ASN HB3 H 2.834 0.000 2
469 60 60 ASN C C 174.308 0.000 1
470 60 60 ASN CA C 54.258 0.000 1
471 60 60 ASN CB C 39.467 0.000 1
472 60 60 ASN N N 125.372 0.120 1
473 61 61 GLU H H 7.750 0.006 1
474 61 61 GLU HA H 4.813 0.000 1
475 61 61 GLU HB2 H 1.268 0.015 2
476 61 61 GLU HB3 H 1.252 0.000 2
477 61 61 GLU HG2 H 2.083 0.000 2
478 61 61 GLU HG3 H 2.005 0.000 2
479 61 61 GLU C C 175.661 0.000 1
480 61 61 GLU CA C 53.854 0.000 1
481 61 61 GLU CB C 34.156 0.025 1
482 61 61 GLU CG C 34.578 0.000 1
483 61 61 GLU N N 122.936 0.138 1
484 62 62 VAL H H 9.423 0.013 1
485 62 62 VAL HA H 3.615 0.007 1
486 62 62 VAL HB H 1.964 0.000 1
487 62 62 VAL HG1 H 1.099 0.010 2
488 62 62 VAL HG2 H 1.140 0.000 2
489 62 62 VAL C C 176.958 0.000 1
490 62 62 VAL CA C 65.189 0.014 1
491 62 62 VAL CB C 30.300 0.000 1
492 62 62 VAL CG1 C 21.767 0.050 2
493 62 62 VAL CG2 C 21.532 0.000 2
494 62 62 VAL N N 126.782 0.169 1
495 63 63 GLY H H 9.121 0.010 1
496 63 63 GLY HA2 H 4.259 0.000 2
497 63 63 GLY HA3 H 3.030 0.000 2
498 63 63 GLY C C 173.502 0.000 1
499 63 63 GLY CA C 47.215 0.000 1
500 63 63 GLY N N 120.351 0.150 1
501 64 64 SER H H 6.746 0.016 1
502 64 64 SER HA H 4.447 0.000 1
503 64 64 SER HB2 H 3.967 0.000 2
504 64 64 SER HB3 H 3.612 0.000 2
505 64 64 SER C C 173.224 0.000 1
506 64 64 SER CA C 56.784 0.000 1
507 64 64 SER CB C 63.332 0.000 1
508 64 64 SER N N 110.331 0.071 1
509 65 65 TYR H H 8.851 0.016 1
510 65 65 TYR HA H 4.900 0.000 1
511 65 65 TYR HB2 H 3.452 0.000 2
512 65 65 TYR HB3 H 2.928 0.000 2
513 65 65 TYR C C 171.758 0.000 1
514 65 65 TYR CA C 57.442 0.000 1
515 65 65 TYR CB C 33.180 0.000 1
516 65 65 TYR N N 118.345 0.148 1
517 66 66 ARG H H 9.409 0.011 1
518 66 66 ARG HA H 4.665 0.000 1
519 66 66 ARG HB2 H 1.772 0.021 2
520 66 66 ARG HB3 H 1.793 0.000 2
521 66 66 ARG HG2 H 1.455 0.000 1
522 66 66 ARG HG3 H 1.455 0.000 1
523 66 66 ARG HD3 H 3.092 0.000 1
524 66 66 ARG C C 174.610 0.000 1
525 66 66 ARG CA C 54.844 0.008 1
526 66 66 ARG CB C 34.102 0.074 1
527 66 66 ARG CG C 27.524 0.000 1
528 66 66 ARG N N 118.877 0.127 1
529 67 67 CYS H H 9.017 0.008 1
530 67 67 CYS HA H 5.623 0.006 1
531 67 67 CYS HB2 H 2.689 0.000 2
532 67 67 CYS HB3 H 2.941 0.013 2
533 67 67 CYS C C 175.112 0.000 1
534 67 67 CYS CA C 52.990 0.000 1
535 67 67 CYS CB C 40.952 0.061 1
536 67 67 CYS N N 119.544 0.098 1
537 68 68 VAL H H 9.347 0.014 1
538 68 68 VAL HA H 4.265 0.013 1
539 68 68 VAL HB H 2.127 0.007 1
540 68 68 VAL HG1 H 0.951 0.010 2
541 68 68 VAL HG2 H 0.884 0.001 2
542 68 68 VAL C C 176.480 0.000 1
543 68 68 VAL CA C 62.359 0.021 1
544 68 68 VAL CB C 32.050 0.006 1
545 68 68 VAL CG1 C 21.432 0.000 2
546 68 68 VAL CG2 C 20.999 0.000 2
547 68 68 VAL N N 125.906 0.128 1
548 69 69 CYS H H 9.064 0.009 1
549 69 69 CYS HA H 4.815 0.000 1
550 69 69 CYS HB2 H 2.763 0.000 2
551 69 69 CYS HB3 H 3.409 0.000 2
552 69 69 CYS C C 176.892 0.000 1
553 69 69 CYS CA C 53.988 0.000 1
554 69 69 CYS CB C 38.894 0.000 1
555 69 69 CYS N N 127.175 0.113 1
556 70 70 ARG H H 8.648 0.011 1
557 70 70 ARG HA H 4.419 0.000 1
558 70 70 ARG HB3 H 1.919 0.000 1
559 70 70 ARG C C 176.917 0.000 1
560 70 70 ARG CA C 56.929 0.000 1
561 70 70 ARG CB C 31.545 0.098 1
562 70 70 ARG N N 120.737 0.093 1
563 71 71 ALA H H 8.570 0.008 1
564 71 71 ALA HA H 4.021 0.000 1
565 71 71 ALA HB H 1.409 0.015 1
566 71 71 ALA C C 177.042 0.000 1
567 71 71 ALA CA C 54.579 0.055 1
568 71 71 ALA CB C 19.276 0.050 1
569 71 71 ALA N N 120.773 0.157 1
570 72 72 THR H H 7.070 0.015 1
571 72 72 THR HA H 3.993 0.009 1
572 72 72 THR HB H 4.287 0.004 1
573 72 72 THR HG2 H 1.223 0.011 1
574 72 72 THR C C 175.401 0.000 1
575 72 72 THR CA C 62.338 0.078 1
576 72 72 THR CB C 69.279 0.030 1
577 72 72 THR CG2 C 21.893 0.000 1
578 72 72 THR N N 101.634 0.112 1
579 73 73 HIS H H 8.255 0.010 1
580 73 73 HIS HA H 5.179 0.019 1
581 73 73 HIS HB2 H 2.698 0.000 2
582 73 73 HIS HB3 H 3.088 0.015 2
583 73 73 HIS C C 172.653 0.000 1
584 73 73 HIS CA C 57.549 0.042 1
585 73 73 HIS CB C 35.606 0.044 1
586 73 73 HIS N N 122.520 0.082 1
587 74 74 THR H H 9.336 0.008 1
588 74 74 THR HA H 4.775 0.000 1
589 74 74 THR HB H 4.160 0.009 1
590 74 74 THR HG2 H 1.104 0.011 1
591 74 74 THR C C 173.184 0.000 1
592 74 74 THR CA C 60.122 0.035 1
593 74 74 THR CB C 70.750 0.035 1
594 74 74 THR CG2 C 19.470 0.084 1
595 74 74 THR N N 112.368 0.124 1
596 75 75 GLY H H 7.947 0.010 1
597 75 75 GLY HA2 H 4.850 0.000 2
598 75 75 GLY HA3 H 4.002 0.019 2
599 75 75 GLY C C 174.298 0.000 1
600 75 75 GLY CA C 43.877 0.040 1
601 75 75 GLY N N 108.379 0.190 1
602 76 76 PRO HA H 4.014 0.000 1
603 76 76 PRO HB2 H 2.047 0.000 2
604 76 76 PRO HB3 H 2.367 0.000 2
605 76 76 PRO C C 177.349 0.000 1
606 76 76 PRO CA C 65.186 0.000 1
607 76 76 PRO CB C 31.920 0.000 1
608 77 77 ASN H H 9.179 0.016 1
609 77 77 ASN HA H 5.530 0.000 1
610 77 77 ASN HB2 H 3.523 0.000 2
611 77 77 ASN HB3 H 2.430 0.000 2
612 77 77 ASN C C 175.127 0.000 1
613 77 77 ASN CA C 53.066 0.024 1
614 77 77 ASN CB C 39.690 0.000 1
615 77 77 ASN N N 114.722 0.122 1
616 78 78 CYS H H 8.062 0.018 1
617 78 78 CYS C C 176.460 0.000 1
618 78 78 CYS CA C 54.636 0.000 1
619 78 78 CYS CB C 36.646 0.000 1
620 78 78 CYS N N 113.426 0.083 1
621 79 79 GLU H H 9.887 0.002 1
622 79 79 GLU HA H 4.286 0.000 1
623 79 79 GLU HB2 H 2.223 0.000 2
624 79 79 GLU HB3 H 2.001 0.000 2
625 79 79 GLU C C 177.012 0.000 1
626 79 79 GLU CA C 58.129 0.000 1
627 79 79 GLU CB C 30.419 0.000 1
628 79 79 GLU N N 129.126 0.168 1
629 80 80 ARG H H 8.753 0.019 1
630 80 80 ARG C C 173.369 0.000 1
631 80 80 ARG CA C 53.351 0.000 1
632 80 80 ARG N N 123.002 0.127 1
633 81 81 PRO HA H 4.197 0.000 1
634 81 81 PRO HB2 H 2.111 0.000 2
635 81 81 PRO HB3 H 1.736 0.000 2
636 81 81 PRO C C 176.220 0.000 1
637 81 81 PRO CA C 62.835 0.000 1
638 81 81 PRO CB C 31.891 0.000 1
639 82 82 TYR H H 8.189 0.003 1
640 82 82 TYR HA H 4.252 0.000 1
641 82 82 TYR HB2 H 2.497 0.000 2
642 82 82 TYR HB3 H 2.651 0.000 2
643 82 82 TYR C C 174.431 0.000 1
644 82 82 TYR CA C 58.553 0.000 1
645 82 82 TYR CB C 39.123 0.000 1
646 82 82 TYR N N 123.967 0.092 1
647 83 83 VAL H H 7.960 0.010 1
648 83 83 VAL HA H 4.292 0.003 1
649 83 83 VAL HB H 2.042 0.008 1
650 83 83 VAL HG1 H 0.844 0.002 2
651 83 83 VAL HG2 H 0.811 0.004 2
652 83 83 VAL C C 173.634 0.000 1
653 83 83 VAL CA C 58.937 0.058 1
654 83 83 VAL CB C 33.673 0.000 1
655 83 83 VAL CG1 C 20.949 0.025 2
656 83 83 VAL CG2 C 20.362 0.042 2
657 83 83 VAL N N 129.289 0.145 1
658 84 84 PRO CB C 29.533 0.000 1
659 85 85 CYS H H 8.352 0.007 1
660 85 85 CYS HB2 H 3.380 0.000 2
661 85 85 CYS HB3 H 3.662 0.000 2
662 85 85 CYS C C 173.829 0.000 1
663 85 85 CYS CA C 53.473 0.000 1
664 85 85 CYS CB C 37.002 0.000 1
665 85 85 CYS N N 122.948 0.050 1
666 86 86 SER H H 7.383 0.013 1
667 86 86 SER HB2 H 3.697 0.000 2
668 86 86 SER HB3 H 3.408 0.007 2
669 86 86 SER C C 171.720 0.000 1
670 86 86 SER CA C 54.470 0.000 1
671 86 86 SER CB C 63.806 0.097 1
672 86 86 SER N N 115.061 0.136 1
673 87 87 PRO C C 176.422 0.000 1
674 88 88 SER H H 8.663 0.023 1
675 88 88 SER N N 114.496 0.005 1
676 89 89 PRO HA H 4.638 0.002 1
677 89 89 PRO HB2 H 1.959 0.000 1
678 89 89 PRO HB3 H 1.959 0.000 1
679 89 89 PRO HG2 H 1.288 0.000 2
680 89 89 PRO HG3 H 1.232 0.000 2
681 89 89 PRO HD2 H 3.876 0.000 2
682 89 89 PRO HD3 H 3.694 0.020 2
683 89 89 PRO C C 176.359 0.000 1
684 89 89 PRO CA C 62.536 0.022 1
685 89 89 PRO CB C 32.048 0.000 1
686 89 89 PRO CG C 25.855 0.003 1
687 89 89 PRO CD C 50.635 0.018 1
688 90 90 CYS H H 7.620 0.003 1
689 90 90 CYS HA H 4.289 0.007 1
690 90 90 CYS HB2 H 2.342 0.000 1
691 90 90 CYS HB3 H 2.342 0.000 1
692 90 90 CYS C C 173.997 0.000 1
693 90 90 CYS CA C 54.166 0.063 1
694 90 90 CYS CB C 37.763 0.000 1
695 90 90 CYS N N 118.283 0.086 1
696 91 91 GLN H H 8.763 0.011 1
697 91 91 GLN HA H 4.314 0.001 1
698 91 91 GLN HB2 H 2.106 0.000 2
699 91 91 GLN HB3 H 1.644 0.002 2
700 91 91 GLN C C 176.295 0.000 1
701 91 91 GLN CA C 54.702 0.013 1
702 91 91 GLN CB C 31.124 0.000 1
703 91 91 GLN N N 123.970 0.152 1
704 92 92 ASN H H 9.130 0.002 1
705 92 92 ASN HA H 3.991 0.003 1
706 92 92 ASN HB2 H 1.900 0.003 2
707 92 92 ASN HB3 H 1.096 0.009 2
708 92 92 ASN C C 176.520 0.000 1
709 92 92 ASN CA C 54.888 0.031 1
710 92 92 ASN CB C 36.916 0.078 1
711 92 92 ASN N N 114.334 0.029 1
712 93 93 GLY H H 8.702 0.006 1
713 93 93 GLY HA2 H 3.628 0.001 2
714 93 93 GLY HA3 H 4.027 0.018 2
715 93 93 GLY C C 175.280 0.000 1
716 93 93 GLY CA C 45.545 0.041 1
717 93 93 GLY N N 106.614 0.074 1
718 94 94 GLY H H 7.392 0.007 1
719 94 94 GLY HA2 H 4.384 0.010 2
720 94 94 GLY HA3 H 3.410 0.010 2
721 94 94 GLY C C 172.120 0.000 1
722 94 94 GLY CA C 45.695 0.085 1
723 94 94 GLY N N 105.671 0.144 1
724 95 95 THR H H 8.476 0.013 1
725 95 95 THR HA H 4.445 0.000 1
726 95 95 THR HB H 4.090 0.000 1
727 95 95 THR HG2 H 1.243 0.001 1
728 95 95 THR C C 172.829 0.000 1
729 95 95 THR CA C 62.220 0.000 1
730 95 95 THR CB C 71.253 0.000 1
731 95 95 THR CG2 C 21.682 0.000 1
732 95 95 THR N N 116.852 0.158 1
733 96 96 CYS H H 9.079 0.010 1
734 96 96 CYS HA H 5.041 0.007 1
735 96 96 CYS HB2 H 3.136 0.012 2
736 96 96 CYS HB3 H 3.264 0.014 2
737 96 96 CYS C C 173.890 0.000 1
738 96 96 CYS CA C 57.873 0.061 1
739 96 96 CYS CB C 37.999 0.067 1
740 96 96 CYS N N 128.712 0.146 1
741 97 97 ARG H H 9.388 0.008 1
742 97 97 ARG HA H 5.058 0.007 1
743 97 97 ARG HB2 H 1.855 0.000 1
744 97 97 ARG HB3 H 1.855 0.000 1
745 97 97 ARG HG2 H 1.584 0.000 2
746 97 97 ARG HG3 H 1.656 0.005 2
747 97 97 ARG HD3 H 3.212 0.000 1
748 97 97 ARG C C 173.485 0.000 1
749 97 97 ARG CA C 53.517 0.063 1
750 97 97 ARG CB C 32.857 0.000 1
751 97 97 ARG CG C 27.130 0.007 1
752 97 97 ARG CD C 43.673 0.000 1
753 97 97 ARG N N 130.191 0.131 1
754 98 98 PRO HA H 4.794 0.000 1
755 98 98 PRO HB2 H 2.296 0.000 2
756 98 98 PRO HB3 H 2.161 0.000 2
757 98 98 PRO C C 177.580 0.000 1
758 98 98 PRO CA C 62.830 0.000 1
759 98 98 PRO CB C 32.553 0.000 1
760 99 99 THR H H 8.579 0.004 1
761 99 99 THR HA H 4.480 0.000 1
762 99 99 THR HB H 4.599 0.000 1
763 99 99 THR HG2 H 1.035 0.000 1
764 99 99 THR C C 173.442 0.000 1
765 99 99 THR CA C 60.208 0.000 1
766 99 99 THR CB C 69.235 0.000 1
767 99 99 THR CG2 C 22.636 0.000 1
768 99 99 THR N N 113.019 0.066 1
769 100 100 GLY H H 7.735 0.006 1
770 100 100 GLY HA2 H 4.007 0.000 2
771 100 100 GLY HA3 H 4.223 0.000 2
772 100 100 GLY C C 172.681 0.000 1
773 100 100 GLY CA C 44.723 0.000 1
774 100 100 GLY N N 110.280 0.076 1
775 101 101 ASP H H 8.705 0.007 1
776 101 101 ASP HA H 4.433 0.000 1
777 101 101 ASP HB2 H 2.682 0.000 2
778 101 101 ASP HB3 H 2.769 0.000 2
779 101 101 ASP C C 177.954 0.000 1
780 101 101 ASP CA C 57.423 0.000 1
781 101 101 ASP CB C 40.758 0.000 1
782 101 101 ASP N N 120.799 0.122 1
783 102 102 VAL H H 8.410 0.007 1
784 102 102 VAL HA H 4.731 0.023 1
785 102 102 VAL HB H 2.437 0.009 1
786 102 102 VAL HG1 H 0.834 0.007 2
787 102 102 VAL HG2 H 0.835 0.003 2
788 102 102 VAL C C 175.882 0.000 1
789 102 102 VAL CA C 60.700 0.075 1
790 102 102 VAL CB C 33.298 0.051 1
791 102 102 VAL CG1 C 19.070 0.028 2
792 102 102 VAL CG2 C 21.803 0.048 2
793 102 102 VAL N N 107.204 0.073 1
794 103 103 THR H H 7.084 0.007 1
795 103 103 THR HA H 4.830 0.000 1
796 103 103 THR HB H 4.146 0.010 1
797 103 103 THR HG2 H 1.109 0.000 1
798 103 103 THR C C 173.340 0.000 1
799 103 103 THR CA C 60.492 0.000 1
800 103 103 THR CB C 71.649 0.037 1
801 103 103 THR CG2 C 21.817 0.000 1
802 103 103 THR N N 111.146 0.063 1
803 104 104 HIS H H 8.276 0.015 1
804 104 104 HIS HA H 5.452 0.000 1
805 104 104 HIS HB2 H 2.729 0.000 2
806 104 104 HIS HB3 H 3.161 0.000 2
807 104 104 HIS C C 172.884 0.000 1
808 104 104 HIS CA C 55.435 0.000 1
809 104 104 HIS CB C 35.480 0.000 1
810 104 104 HIS N N 117.287 0.096 1
811 105 105 GLU H H 9.028 0.008 1
812 105 105 GLU HA H 4.664 0.003 1
813 105 105 GLU HB2 H 1.957 0.013 2
814 105 105 GLU HB3 H 1.965 0.010 2
815 105 105 GLU HG2 H 2.170 0.000 1
816 105 105 GLU HG3 H 2.170 0.000 1
817 105 105 GLU C C 175.250 0.000 1
818 105 105 GLU CA C 54.738 0.009 1
819 105 105 GLU CB C 33.790 0.083 1
820 105 105 GLU CG C 35.697 0.000 1
821 105 105 GLU N N 118.032 0.119 1
822 106 106 CYS H H 9.135 0.006 1
823 106 106 CYS HA H 5.502 0.019 1
824 106 106 CYS HB2 H 2.679 0.000 2
825 106 106 CYS HB3 H 3.106 0.000 2
826 106 106 CYS C C 173.381 0.000 1
827 106 106 CYS CA C 53.908 0.013 1
828 106 106 CYS CB C 43.821 0.000 1
829 106 106 CYS N N 119.415 0.146 1
830 107 107 ALA H H 9.318 0.007 1
831 107 107 ALA HA H 4.746 0.000 1
832 107 107 ALA HB H 1.397 0.000 1
833 107 107 ALA C C 177.193 0.000 1
834 107 107 ALA CA C 50.853 0.000 1
835 107 107 ALA CB C 18.637 0.000 1
836 107 107 ALA N N 128.672 0.147 1
837 108 108 CYS H H 8.835 0.003 1
838 108 108 CYS HA H 4.820 0.000 1
839 108 108 CYS HB2 H 2.736 0.000 2
840 108 108 CYS HB3 H 3.324 0.000 2
841 108 108 CYS C C 176.012 0.000 1
842 108 108 CYS CA C 53.194 0.000 1
843 108 108 CYS CB C 37.406 0.000 1
844 108 108 CYS N N 122.769 0.077 1
845 109 109 LEU H H 8.680 0.011 1
846 109 109 LEU HA H 4.609 0.004 1
847 109 109 LEU HB2 H 1.656 0.000 2
848 109 109 LEU HB3 H 1.799 0.000 2
849 109 109 LEU HG H 1.645 0.000 1
850 109 109 LEU HD1 H 0.993 0.000 2
851 109 109 LEU HD2 H 1.045 0.000 2
852 109 109 LEU C C 174.222 0.000 1
853 109 109 LEU CA C 53.883 0.024 1
854 109 109 LEU CB C 40.200 0.002 1
855 109 109 LEU CG C 28.688 0.000 1
856 109 109 LEU CD1 C 22.466 0.000 2
857 109 109 LEU CD2 C 25.973 0.000 2
858 109 109 LEU N N 124.120 0.124 1
859 110 110 PRO HA H 4.348 0.000 1
860 110 110 PRO HB2 H 2.296 0.000 2
861 110 110 PRO HB3 H 1.769 0.003 2
862 110 110 PRO C C 176.955 0.000 1
863 110 110 PRO CA C 64.213 0.000 1
864 110 110 PRO CB C 32.093 0.091 1
865 111 111 GLY H H 8.742 0.009 1
866 111 111 GLY HA2 H 4.130 0.000 2
867 111 111 GLY HA3 H 3.565 0.000 2
868 111 111 GLY C C 174.095 0.000 1
869 111 111 GLY CA C 44.291 0.000 1
870 111 111 GLY N N 109.553 0.147 1
871 112 112 PHE H H 7.944 0.012 1
872 112 112 PHE HA H 5.719 0.000 1
873 112 112 PHE HB2 H 3.121 0.000 2
874 112 112 PHE HB3 H 2.922 0.000 2
875 112 112 PHE HD1 H 7.020 0.001 3
876 112 112 PHE HD2 H 7.020 0.001 3
877 112 112 PHE HE1 H 7.199 0.002 3
878 112 112 PHE HE2 H 7.199 0.002 3
879 112 112 PHE C C 174.499 0.000 1
880 112 112 PHE CA C 56.738 0.000 1
881 112 112 PHE CB C 42.564 0.000 1
882 112 112 PHE N N 118.700 0.150 1
883 113 113 THR H H 9.411 0.005 1
884 113 113 THR HA H 4.832 0.000 1
885 113 113 THR HB H 4.061 0.000 1
886 113 113 THR HG2 H 0.840 0.000 1
887 113 113 THR C C 172.831 0.000 1
888 113 113 THR CA C 59.806 0.000 1
889 113 113 THR CB C 70.426 0.000 1
890 113 113 THR CG2 C 21.832 0.000 1
891 113 113 THR N N 115.772 0.082 1
892 114 114 GLY H H 7.916 0.010 1
893 114 114 GLY HA2 H 3.861 0.000 2
894 114 114 GLY HA3 H 4.905 0.000 2
895 114 114 GLY C C 176.780 0.000 1
896 114 114 GLY CA C 43.684 0.000 1
897 114 114 GLY N N 109.458 0.117 1
898 115 115 GLN H H 9.403 0.004 1
899 115 115 GLN HA H 4.022 0.009 1
900 115 115 GLN HB2 H 2.173 0.012 2
901 115 115 GLN HB3 H 2.041 0.013 2
902 115 115 GLN HG2 H 2.441 0.000 2
903 115 115 GLN HG3 H 2.391 0.000 2
904 115 115 GLN HE21 H 6.831 0.007 1
905 115 115 GLN HE22 H 7.392 0.000 1
906 115 115 GLN C C 176.670 0.000 1
907 115 115 GLN CA C 59.467 0.062 1
908 115 115 GLN CB C 29.105 0.073 1
909 115 115 GLN CG C 33.816 0.011 1
910 115 115 GLN N N 123.738 0.128 1
911 115 115 GLN NE2 N 111.724 0.000 1
912 116 116 ASN H H 9.133 0.009 1
913 116 116 ASN HA H 5.749 0.007 1
914 116 116 ASN HB2 H 2.542 0.000 2
915 116 116 ASN HB3 H 3.436 0.003 2
916 116 116 ASN HD21 H 6.946 0.000 1
917 116 116 ASN HD22 H 7.478 0.021 1
918 116 116 ASN C C 175.662 0.000 1
919 116 116 ASN CA C 52.332 0.029 1
920 116 116 ASN CB C 39.567 0.038 1
921 116 116 ASN N N 114.419 0.060 1
922 116 116 ASN ND2 N 112.883 0.149 1
923 117 117 CYS H H 7.900 0.009 1
924 117 117 CYS HA H 4.115 0.000 1
925 117 117 CYS HB2 H 3.188 0.000 2
926 117 117 CYS HB3 H 3.504 0.000 2
927 117 117 CYS C C 174.650 0.000 1
928 117 117 CYS CA C 55.138 0.000 1
929 117 117 CYS CB C 36.751 0.000 1
930 117 117 CYS N N 113.171 0.115 1
931 118 118 GLU H H 10.291 0.008 1
932 118 118 GLU HA H 3.956 0.006 1
933 118 118 GLU HB2 H 2.176 0.000 2
934 118 118 GLU HB3 H 1.970 0.000 2
935 118 118 GLU C C 176.253 0.000 1
936 118 118 GLU CA C 58.064 0.062 1
937 118 118 GLU CB C 29.804 0.000 1
938 118 118 GLU N N 118.479 0.096 1
939 119 119 GLU H H 8.722 0.011 1
940 119 119 GLU HA H 4.612 0.010 1
941 119 119 GLU HB2 H 1.826 0.002 2
942 119 119 GLU HB3 H 1.823 0.007 2
943 119 119 GLU C C 174.354 0.000 1
944 119 119 GLU CA C 55.245 0.003 1
945 119 119 GLU CB C 31.050 0.086 1
946 119 119 GLU N N 123.331 0.113 1
947 120 120 ASN H H 8.820 0.006 1
948 120 120 ASN HA H 4.569 0.000 1
949 120 120 ASN HB2 H 3.132 0.000 2
950 120 120 ASN HB3 H 2.721 0.000 2
951 120 120 ASN HD21 H 7.346 0.000 1
952 120 120 ASN HD22 H 6.846 0.000 1
953 120 120 ASN C C 175.658 0.000 1
954 120 120 ASN CA C 51.795 0.000 1
955 120 120 ASN CB C 38.191 0.000 1
956 120 120 ASN N N 112.353 0.000 1
957 120 120 ASN ND2 N 112.350 0.000 1
958 121 121 ILE H H 7.834 0.008 1
959 121 121 ILE HA H 3.527 0.000 1
960 121 121 ILE HB H 1.591 0.000 1
961 121 121 ILE HG12 H 1.308 0.000 2
962 121 121 ILE HG13 H 0.968 0.000 2
963 121 121 ILE HG2 H 0.722 0.000 1
964 121 121 ILE HD1 H 0.721 0.000 1
965 121 121 ILE C C 175.971 0.000 1
966 121 121 ILE CA C 62.865 0.000 1
967 121 121 ILE CB C 38.856 0.000 1
968 121 121 ILE CG1 C 29.142 0.022 1
969 121 121 ILE CG2 C 16.629 0.000 1
970 121 121 ILE CD1 C 13.928 0.000 1
971 121 121 ILE N N 129.043 0.173 1
972 122 122 ASP H H 9.065 0.006 1
973 122 122 ASP HA H 4.269 0.000 1
974 122 122 ASP HB2 H 2.688 0.000 1
975 122 122 ASP HB3 H 2.688 0.000 1
976 122 122 ASP C C 175.471 0.000 1
977 122 122 ASP CA C 55.465 0.000 1
978 122 122 ASP CB C 40.508 0.000 1
979 122 122 ASP N N 131.013 0.107 1
980 123 123 ASP H H 9.220 0.010 1
981 123 123 ASP HA H 4.739 0.000 1
982 123 123 ASP HB2 H 2.853 0.000 2
983 123 123 ASP HB3 H 2.685 0.000 2
984 123 123 ASP C C 176.188 0.000 1
985 123 123 ASP CA C 55.637 0.000 1
986 123 123 ASP CB C 42.688 0.000 1
987 123 123 ASP N N 127.587 0.139 1
988 124 124 CYS H H 8.423 0.010 1
989 124 124 CYS HA H 4.135 0.005 1
990 124 124 CYS HB2 H 2.912 0.000 2
991 124 124 CYS HB3 H 3.573 0.000 2
992 124 124 CYS C C 172.922 0.000 1
993 124 124 CYS CA C 58.800 0.010 1
994 124 124 CYS CB C 41.432 0.059 1
995 124 124 CYS N N 118.024 0.098 1
996 125 125 PRO HA H 4.266 0.000 1
997 125 125 PRO HB2 H 1.693 0.000 2
998 125 125 PRO HB3 H 2.181 0.000 2
999 125 125 PRO HG2 H 2.028 0.000 2
1000 125 125 PRO HG3 H 1.771 0.000 2
1001 125 125 PRO HD2 H 3.203 0.000 2
1002 125 125 PRO HD3 H 3.466 0.000 2
1003 125 125 PRO C C 178.406 0.000 1
1004 125 125 PRO CA C 66.192 0.000 1
1005 125 125 PRO CB C 30.220 0.000 1
1006 125 125 PRO CG C 28.561 0.000 1
1007 125 125 PRO CD C 50.711 0.023 1
1008 126 126 GLY H H 9.034 0.004 1
1009 126 126 GLY HA2 H 3.955 0.001 2
1010 126 126 GLY HA3 H 3.738 0.000 2
1011 126 126 GLY C C 175.215 0.000 1
1012 126 126 GLY CA C 45.817 0.000 1
1013 126 126 GLY N N 113.908 0.076 1
1014 127 127 ASN H H 7.610 0.006 1
1015 127 127 ASN HA H 4.010 0.000 1
1016 127 127 ASN HB2 H 1.932 0.000 2
1017 127 127 ASN HB3 H 2.692 0.000 2
1018 127 127 ASN HD21 H 6.866 0.000 1
1019 127 127 ASN HD22 H 8.157 0.000 1
1020 127 127 ASN C C 174.144 0.000 1
1021 127 127 ASN CA C 55.475 0.000 1
1022 127 127 ASN CB C 39.678 0.000 1
1023 127 127 ASN N N 116.147 0.165 1
1024 127 127 ASN ND2 N 115.936 0.000 1
1025 128 128 ASN H H 8.181 0.008 1
1026 128 128 ASN HA H 4.846 0.000 1
1027 128 128 ASN HB2 H 2.468 0.000 2
1028 128 128 ASN HB3 H 1.992 0.000 2
1029 128 128 ASN HD21 H 6.119 0.000 1
1030 128 128 ASN HD22 H 6.731 0.000 1
1031 128 128 ASN C C 174.530 0.000 1
1032 128 128 ASN CA C 52.301 0.000 1
1033 128 128 ASN CB C 39.537 0.000 1
1034 128 128 ASN N N 117.056 0.080 1
1035 128 128 ASN ND2 N 111.405 0.000 1
1036 129 129 CYS H H 8.660 0.006 1
1037 129 129 CYS HA H 4.554 0.000 1
1038 129 129 CYS HB2 H 2.691 0.000 2
1039 129 129 CYS HB3 H 2.495 0.000 2
1040 129 129 CYS C C 175.372 0.000 1
1041 129 129 CYS CA C 55.215 0.000 1
1042 129 129 CYS CB C 37.091 0.000 1
1043 129 129 CYS N N 116.207 0.068 1
1044 130 130 LYS H H 8.261 0.009 1
1045 130 130 LYS HA H 4.601 0.001 1
1046 130 130 LYS HB2 H 1.625 0.007 2
1047 130 130 LYS HB3 H 1.522 0.012 2
1048 130 130 LYS HD3 H 1.275 0.012 1
1049 130 130 LYS HE3 H 2.820 0.000 1
1050 130 130 LYS C C 176.920 0.000 1
1051 130 130 LYS CA C 53.959 0.041 1
1052 130 130 LYS CB C 34.881 0.064 1
1053 130 130 LYS CD C 27.933 0.036 1
1054 130 130 LYS N N 124.649 0.106 1
1055 131 131 ASN H H 8.533 0.005 1
1056 131 131 ASN HA H 3.980 0.003 1
1057 131 131 ASN HB2 H 2.031 0.000 2
1058 131 131 ASN HB3 H 1.779 0.000 2
1059 131 131 ASN HD21 H 6.814 0.002 1
1060 131 131 ASN HD22 H 6.062 0.005 1
1061 131 131 ASN C C 174.501 0.000 1
1062 131 131 ASN CA C 54.907 0.031 1
1063 131 131 ASN CB C 35.893 0.051 1
1064 131 131 ASN N N 112.111 0.141 1
1065 131 131 ASN ND2 N 116.018 0.116 1
1066 132 132 GLY H H 8.282 0.009 1
1067 132 132 GLY HA2 H 4.207 0.008 2
1068 132 132 GLY HA3 H 3.561 0.008 2
1069 132 132 GLY C C 176.304 0.000 1
1070 132 132 GLY CA C 44.948 0.079 1
1071 132 132 GLY N N 102.940 0.060 1
1072 133 133 GLY H H 8.100 0.008 1
1073 133 133 GLY HA2 H 3.495 0.004 2
1074 133 133 GLY HA3 H 4.373 0.020 2
1075 133 133 GLY C C 171.311 0.000 1
1076 133 133 GLY CA C 46.511 0.024 1
1077 133 133 GLY N N 107.882 0.170 1
1078 134 134 ALA H H 8.300 0.008 1
1079 134 134 ALA HA H 4.606 0.000 1
1080 134 134 ALA HB H 1.428 0.009 1
1081 134 134 ALA C C 176.152 0.000 1
1082 134 134 ALA CA C 50.458 0.002 1
1083 134 134 ALA CB C 21.002 0.094 1
1084 134 134 ALA N N 126.820 0.097 1
1085 135 135 CYS H H 8.945 0.003 1
1086 135 135 CYS HA H 4.786 0.000 1
1087 135 135 CYS HB2 H 2.933 0.011 2
1088 135 135 CYS HB3 H 2.791 0.000 2
1089 135 135 CYS C C 173.859 0.000 1
1090 135 135 CYS CA C 57.951 0.000 1
1091 135 135 CYS CB C 43.192 0.069 1
1092 135 135 CYS N N 122.946 0.133 1
1093 136 136 VAL H H 9.531 0.009 1
1094 136 136 VAL HA H 4.258 0.007 1
1095 136 136 VAL HB H 2.020 0.010 1
1096 136 136 VAL HG1 H 0.993 0.000 2
1097 136 136 VAL HG2 H 0.933 0.003 2
1098 136 136 VAL C C 175.769 0.000 1
1099 136 136 VAL CA C 61.710 0.077 1
1100 136 136 VAL CB C 33.277 0.043 1
1101 136 136 VAL CG1 C 21.113 0.000 2
1102 136 136 VAL CG2 C 20.614 0.061 2
1103 136 136 VAL N N 134.274 0.073 1
1104 137 137 ASP H H 9.110 0.007 1
1105 137 137 ASP HA H 4.519 0.002 1
1106 137 137 ASP HB2 H 2.508 0.000 2
1107 137 137 ASP HB3 H 3.021 0.000 2
1108 137 137 ASP C C 175.314 0.005 1
1109 137 137 ASP CA C 57.637 0.024 1
1110 137 137 ASP CB C 42.730 0.000 1
1111 137 137 ASP N N 128.379 0.163 1
1112 138 138 GLY H H 8.315 0.011 1
1113 138 138 GLY HA2 H 3.436 0.013 2
1114 138 138 GLY HA3 H 4.805 0.000 2
1115 138 138 GLY C C 174.017 0.000 1
1116 138 138 GLY CA C 44.153 0.012 1
1117 138 138 GLY N N 114.825 0.123 1
1118 139 139 VAL H H 9.332 0.004 1
1119 139 139 VAL HA H 3.847 0.006 1
1120 139 139 VAL HB H 2.052 0.001 1
1121 139 139 VAL HG1 H 0.954 0.000 2
1122 139 139 VAL HG2 H 0.988 0.011 2
1123 139 139 VAL C C 173.696 0.000 1
1124 139 139 VAL CA C 63.553 0.056 1
1125 139 139 VAL CB C 31.173 0.039 1
1126 139 139 VAL CG1 C 22.035 0.000 2
1127 139 139 VAL CG2 C 21.465 0.000 2
1128 139 139 VAL N N 127.592 0.122 1
1129 140 140 ASN H H 8.802 0.000 1
1130 140 140 ASN HA H 4.489 0.002 1
1131 140 140 ASN HB2 H 2.429 0.006 2
1132 140 140 ASN HB3 H 3.155 0.000 2
1133 140 140 ASN HD21 H 6.512 0.000 1
1134 140 140 ASN HD22 H 7.705 0.000 1
1135 140 140 ASN C C 173.314 0.000 1
1136 140 140 ASN CA C 54.104 0.021 1
1137 140 140 ASN CB C 38.291 0.052 1
1138 140 140 ASN N N 125.738 0.055 1
1139 141 141 THR H H 7.340 0.006 1
1140 141 141 THR HA H 4.409 0.000 1
1141 141 141 THR HB H 4.351 0.000 1
1142 141 141 THR HG2 H 0.847 0.000 1
1143 141 141 THR C C 170.623 0.003 1
1144 141 141 THR CA C 60.095 0.009 1
1145 141 141 THR CB C 67.275 0.016 1
1146 141 141 THR CG2 C 17.874 0.000 1
1147 141 141 THR N N 108.419 0.142 1
1148 142 142 TYR H H 7.774 0.009 1
1149 142 142 TYR HA H 5.083 0.000 1
1150 142 142 TYR HB2 H 2.545 0.000 2
1151 142 142 TYR HB3 H 3.274 0.000 2
1152 142 142 TYR HD1 H 6.849 0.000 3
1153 142 142 TYR HD2 H 6.849 0.000 3
1154 142 142 TYR HE1 H 7.121 0.000 3
1155 142 142 TYR HE2 H 7.121 0.000 3
1156 142 142 TYR C C 172.790 0.000 1
1157 142 142 TYR CA C 56.298 0.000 1
1158 142 142 TYR CB C 42.056 0.000 1
1159 142 142 TYR N N 114.797 0.144 1
1160 143 143 ASN H H 8.893 0.009 1
1161 143 143 ASN HA H 5.089 0.007 1
1162 143 143 ASN HB2 H 2.739 0.016 2
1163 143 143 ASN HB3 H 2.550 0.002 2
1164 143 143 ASN HD21 H 6.770 0.000 1
1165 143 143 ASN HD22 H 7.527 0.000 1
1166 143 143 ASN C C 173.631 0.000 1
1167 143 143 ASN CA C 51.830 0.005 1
1168 143 143 ASN CB C 42.875 0.068 1
1169 143 143 ASN N N 117.081 0.118 1
1170 143 143 ASN ND2 N 113.141 0.001 1
1171 144 144 CYS H H 9.252 0.004 1
1172 144 144 CYS HA H 5.527 0.008 1
1173 144 144 CYS HB2 H 2.644 0.009 2
1174 144 144 CYS HB3 H 3.054 0.007 2
1175 144 144 CYS C C 173.922 0.000 1
1176 144 144 CYS CA C 53.225 0.015 1
1177 144 144 CYS CB C 41.689 0.079 1
1178 144 144 CYS N N 118.290 0.143 1
1179 145 145 ARG H H 9.777 0.006 1
1180 145 145 ARG HA H 4.648 0.000 1
1181 145 145 ARG HB2 H 1.954 0.010 2
1182 145 145 ARG HB3 H 1.703 0.009 2
1183 145 145 ARG HG2 H 1.715 0.000 2
1184 145 145 ARG HG3 H 1.523 0.000 2
1185 145 145 ARG HD3 H 3.256 0.002 1
1186 145 145 ARG C C 176.513 0.000 1
1187 145 145 ARG CA C 54.998 0.000 1
1188 145 145 ARG CB C 30.232 0.097 1
1189 145 145 ARG CG C 27.341 0.020 1
1190 145 145 ARG CD C 43.473 0.000 1
1191 145 145 ARG N N 127.003 0.129 1
1192 146 146 CYS H H 9.126 0.006 1
1193 146 146 CYS HA H 5.127 0.009 1
1194 146 146 CYS HB2 H 2.747 0.014 2
1195 146 146 CYS HB3 H 3.418 0.010 2
1196 146 146 CYS C C 173.418 0.000 1
1197 146 146 CYS CA C 52.713 0.008 1
1198 146 146 CYS CB C 36.289 0.022 1
1199 146 146 CYS N N 127.280 0.097 1
1200 147 147 PRO HA H 3.819 0.000 1
1201 147 147 PRO CD C 50.123 0.000 1
1202 148 148 PRO HA H 4.319 0.000 1
1203 148 148 PRO HB2 H 2.377 0.002 2
1204 148 148 PRO HB3 H 1.901 0.003 2
1205 148 148 PRO HG2 H 2.095 0.000 1
1206 148 148 PRO HG3 H 2.095 0.000 1
1207 148 148 PRO HD2 H 3.819 0.000 1
1208 148 148 PRO HD3 H 3.819 0.000 1
1209 148 148 PRO C C 177.619 0.000 1
1210 148 148 PRO CA C 65.103 0.009 1
1211 148 148 PRO CB C 32.112 0.067 1
1212 148 148 PRO CG C 27.635 0.000 1
1213 148 148 PRO CD C 50.123 0.000 1
1214 149 149 GLU H H 8.705 0.005 1
1215 149 149 GLU HA H 3.954 0.001 1
1216 149 149 GLU HB2 H 1.646 0.000 2
1217 149 149 GLU HB3 H 1.773 0.000 2
1218 149 149 GLU HG2 H 2.092 0.000 2
1219 149 149 GLU HG3 H 2.024 0.000 2
1220 149 149 GLU C C 175.206 0.000 1
1221 149 149 GLU CA C 58.168 0.034 1
1222 149 149 GLU CB C 28.945 0.000 1
1223 149 149 GLU CG C 36.544 0.000 1
1224 149 149 GLU N N 114.498 0.085 1
1225 150 150 TRP H H 8.050 0.006 1
1226 150 150 TRP HA H 5.078 0.001 1
1227 150 150 TRP HB2 H 2.677 0.000 2
1228 150 150 TRP HB3 H 3.290 0.003 2
1229 150 150 TRP HE1 H 9.946 0.000 1
1230 150 150 TRP C C 173.989 0.000 1
1231 150 150 TRP CA C 56.049 0.031 1
1232 150 150 TRP CB C 34.622 0.052 1
1233 150 150 TRP N N 121.205 0.057 1
1234 150 150 TRP NE1 N 127.482 0.000 1
1235 151 151 THR H H 9.072 0.005 1
1236 151 151 THR HA H 4.914 0.001 1
1237 151 151 THR HB H 4.283 0.001 1
1238 151 151 THR HG2 H 1.166 0.000 1
1239 151 151 THR C C 174.721 0.000 1
1240 151 151 THR CA C 59.763 0.005 1
1241 151 151 THR CB C 71.189 0.047 1
1242 151 151 THR CG2 C 20.347 0.000 1
1243 151 151 THR N N 113.395 0.056 1
1244 152 152 GLY H H 8.205 0.005 1
1245 152 152 GLY HA2 H 3.832 0.002 2
1246 152 152 GLY HA3 H 4.823 0.003 2
1247 152 152 GLY C C 175.775 0.000 1
1248 152 152 GLY CA C 43.862 0.061 1
1249 152 152 GLY N N 107.818 0.056 1
1250 153 153 GLN H H 8.586 0.006 1
1251 153 153 GLN HA H 3.794 0.003 1
1252 153 153 GLN HB2 H 1.345 0.007 2
1253 153 153 GLN HB3 H 1.847 0.001 2
1254 153 153 GLN HG2 H 1.381 0.000 2
1255 153 153 GLN HG3 H 1.764 0.000 2
1256 153 153 GLN HE21 H 6.611 0.000 1
1257 153 153 GLN HE22 H 7.029 0.000 1
1258 153 153 GLN C C 176.260 0.000 1
1259 153 153 GLN CA C 59.073 0.045 1
1260 153 153 GLN CB C 28.837 0.080 1
1261 153 153 GLN CG C 32.222 0.000 1
1262 153 153 GLN N N 121.170 0.118 1
1263 153 153 GLN NE2 N 110.537 0.001 1
1264 154 154 TYR H H 8.933 0.006 1
1265 154 154 TYR HA H 5.388 0.008 1
1266 154 154 TYR HB2 H 3.982 0.009 2
1267 154 154 TYR HB3 H 2.569 0.007 2
1268 154 154 TYR HD1 H 7.124 0.000 3
1269 154 154 TYR HD2 H 7.124 0.000 3
1270 154 154 TYR HE1 H 6.853 0.000 3
1271 154 154 TYR HE2 H 6.853 0.000 3
1272 154 154 TYR C C 176.243 0.000 1
1273 154 154 TYR CA C 55.421 0.026 1
1274 154 154 TYR CB C 38.743 0.065 1
1275 154 154 TYR N N 113.142 0.161 1
1276 155 155 CYS H H 7.652 0.008 1
1277 155 155 CYS HA H 4.401 0.002 1
1278 155 155 CYS HB2 H 3.964 0.003 2
1279 155 155 CYS HB3 H 2.969 0.000 2
1280 155 155 CYS C C 174.199 0.000 1
1281 155 155 CYS CA C 54.594 0.019 1
1282 155 155 CYS CB C 34.345 0.042 1
1283 155 155 CYS N N 110.786 0.083 1
1284 156 156 THR H H 7.330 0.008 1
1285 156 156 THR HA H 4.184 0.010 1
1286 156 156 THR HB H 4.601 0.001 1
1287 156 156 THR HG2 H 1.033 0.000 1
1288 156 156 THR C C 174.582 0.000 1
1289 156 156 THR CA C 61.420 0.008 1
1290 156 156 THR CB C 69.963 0.023 1
1291 156 156 THR CG2 C 22.643 0.000 1
1292 156 156 THR N N 104.193 0.161 1
1293 157 157 GLU H H 8.826 0.006 1
1294 157 157 GLU HA H 4.567 0.005 1
1295 157 157 GLU HB2 H 2.316 0.000 2
1296 157 157 GLU HB3 H 2.321 0.006 2
1297 157 157 GLU HG2 H 2.114 0.000 2
1298 157 157 GLU HG3 H 1.773 0.000 2
1299 157 157 GLU C C 181.495 0.000 1
1300 157 157 GLU CA C 57.603 0.010 1
1301 157 157 GLU CB C 31.733 0.000 1
1302 157 157 GLU CG C 37.030 0.000 1
1303 157 157 GLU N N 128.401 0.185 1
stop_
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