data_25008
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Phosphotyrosine binding domain
;
_BMRB_accession_number 25008
_BMRB_flat_file_name bmr25008.str
_Entry_type original
_Submission_date 2014-06-11
_Accession_date 2014-06-11
_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 Mukherjee Manjeet Dr. .
2 Jing-Song Fan Dr. .
3 Sivaraman Jayaraman Dr. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 458
"13C chemical shifts" 63
"15N chemical shifts" 89
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-08-04 original author .
stop_
_Original_release_date 2014-08-04
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Dimeric switch of Hakai-truncated monomers during substrate recognition: insights from solution studies and NMR Structure'
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Mukherjee Manjeet Dr. .
2 Jing-Song Fan Dr. .
3 Sivaraman Jayaraman Dr. .
stop_
_Journal_abbreviation 'Not known'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Phosphotyrosine binding domain'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
'ZINC ION_1' $entity_ZN
'ZINC ION_2' $entity_ZN
'ZINC ION_3' $entity_ZN
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_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass 10219.175
_Mol_thiol_state 'all other bound and free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 89
_Mol_residue_sequence
;
VHFCDKCGLPIKVYGRMIPC
KHVFCYDCAILHEKKGDKMC
PGCSDPVQRIEQCTRGSLFM
CSIVQGCKRTYLSQRDLQAH
INHRHMRAG
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 VAL 2 2 HIS 3 3 PHE 4 4 CYS 5 5 ASP
6 6 LYS 7 7 CYS 8 8 GLY 9 9 LEU 10 10 PRO
11 11 ILE 12 12 LYS 13 13 VAL 14 14 TYR 15 15 GLY
16 16 ARG 17 17 MET 18 18 ILE 19 19 PRO 20 20 CYS
21 21 LYS 22 22 HIS 23 23 VAL 24 24 PHE 25 25 CYS
26 26 TYR 27 27 ASP 28 28 CYS 29 29 ALA 30 30 ILE
31 31 LEU 32 32 HIS 33 33 GLU 34 34 LYS 35 35 LYS
36 36 GLY 37 37 ASP 38 38 LYS 39 39 MET 40 40 CYS
41 41 PRO 42 42 GLY 43 43 CYS 44 44 SER 45 45 ASP
46 46 PRO 47 47 VAL 48 48 GLN 49 49 ARG 50 50 ILE
51 51 GLU 52 52 GLN 53 53 CYS 54 54 THR 55 55 ARG
56 56 GLY 57 57 SER 58 58 LEU 59 59 PHE 60 60 MET
61 61 CYS 62 62 SER 63 63 ILE 64 64 VAL 65 65 GLN
66 66 GLY 67 67 CYS 68 68 LYS 69 69 ARG 70 70 THR
71 71 TYR 72 72 LEU 73 73 SER 74 74 GLN 75 75 ARG
76 76 ASP 77 77 LEU 78 78 GLN 79 79 ALA 80 80 HIS
81 81 ILE 82 82 ASN 83 83 HIS 84 84 ARG 85 85 HIS
86 86 MET 87 87 ARG 88 88 ALA 89 89 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-29
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 2MQ1 "Phosphotyrosine Binding Domain" 100.00 89 100.00 100.00 5.71e-58
PDB 3VK6 "Crystal Structure Of A Phosphotyrosine Binding Domain" 100.00 101 100.00 100.00 2.63e-58
DBJ BAB15544 "unnamed protein product [Homo sapiens]" 100.00 491 98.88 100.00 3.32e-58
DBJ BAC33568 "unnamed protein product [Mus musculus]" 100.00 414 100.00 100.00 3.86e-58
DBJ BAE00934 "unnamed protein product [Macaca fascicularis]" 100.00 490 98.88 100.00 3.98e-58
DBJ BAE01180 "unnamed protein product [Macaca fascicularis]" 100.00 409 98.88 100.00 2.40e-58
DBJ BAE38522 "unnamed protein product [Mus musculus]" 100.00 337 100.00 100.00 3.81e-58
GB AAF89617 "E-cadherin binding protein E7 [Mus musculus]" 100.00 491 100.00 100.00 3.05e-58
GB AAH19529 "Casitas B-lineage lymphoma-like 1 [Mus musculus]" 100.00 490 100.00 100.00 3.02e-58
GB AAH27460 "CBLL1 protein, partial [Homo sapiens]" 100.00 488 98.88 100.00 2.88e-58
GB AAI30530 "Cas-Br-M (murine) ecotropic retroviral transforming sequence-like 1 [Homo sapiens]" 100.00 491 98.88 100.00 3.57e-58
GB AAI30532 "Cas-Br-M (murine) ecotropic retroviral transforming sequence-like 1 [Homo sapiens]" 100.00 491 98.88 100.00 3.57e-58
REF NP_001101488 "E3 ubiquitin-protein ligase Hakai [Rattus norvegicus]" 100.00 488 100.00 100.00 2.65e-58
REF NP_001179521 "E3 ubiquitin-protein ligase Hakai [Bos taurus]" 100.00 492 98.88 100.00 4.05e-58
REF NP_001240776 "E3 ubiquitin-protein ligase Hakai isoform 1 [Mus musculus]" 100.00 491 100.00 100.00 3.05e-58
REF NP_001240777 "E3 ubiquitin-protein ligase Hakai isoform 3 [Mus musculus]" 100.00 332 100.00 100.00 5.55e-58
REF NP_001247656 "E3 ubiquitin-protein ligase Hakai [Macaca mulatta]" 100.00 491 98.88 100.00 3.85e-58
SP Q4R7I8 "RecName: Full=E3 ubiquitin-protein ligase Hakai; AltName: Full=Casitas B-lineage lymphoma-transforming sequence-like protein 1;" 100.00 490 98.88 100.00 3.98e-58
SP Q75N03 "RecName: Full=E3 ubiquitin-protein ligase Hakai; AltName: Full=Casitas B-lineage lymphoma-transforming sequence-like protein 1;" 100.00 491 98.88 100.00 3.57e-58
SP Q9JIY2 "RecName: Full=E3 ubiquitin-protein ligase Hakai; AltName: Full=Casitas B-lineage lymphoma-transforming sequence-like protein 1;" 100.00 491 100.00 100.00 3.05e-58
TPG DAA30631 "TPA: Casitas B-lineage lymphoma-like 1-like [Bos taurus]" 100.00 492 98.88 100.00 4.05e-58
stop_
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 'ZINC ION'
_BMRB_code ZN
_PDB_code ZN
_Molecular_mass 65.409
_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
ZN ZN ZN . 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
$entity_1 'House mouse' 10090 Eukaryota Metazoa Mus musculus
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
$entity_1 'recombinant technology' . Escherichia coli . pGEX6P-1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1 mM '[U-100% 13C; U-100% 15N; U-80% 2H]'
DTT 5 mM 'natural abundance'
D2O 5 % 'natural abundance'
H2O 95 % 'natural abundance'
'potassium phosphate' 50 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Saveframe_category software
_Name X-PLOR_NIH
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
'structure solution'
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_3D_HNCACB_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_HNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HNCO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_HN(COCA)CB_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(COCA)CB'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 298 . K
pH 6.5 . pH
pressure 1 . atm
'ionic strength' 0.05 . M
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
water H 1 protons ppm 0 internal indirect . . . 1.0
glucose C 13 'methyl carbon' ppm 0 internal indirect . . . 1.0
'[15N] ammonium chloride' N 15 nitrogen ppm 0 internal indirect . . . 1.0
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HCCH-TOCSY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name entity_1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 VAL HA H 3.923 0.004 1
2 1 1 VAL HB H 1.765 0.002 1
3 1 1 VAL HG1 H 0.431 0.003 1
4 1 1 VAL HG2 H 0.669 0.005 1
5 1 1 VAL H H 7.819 0.002 1
6 1 1 VAL CG1 C 21.002 0.000 1
7 1 1 VAL CG2 C 21.103 0.000 1
8 1 1 VAL N N 120.883 0.025 1
9 2 2 HIS H H 8.415 0.003 1
10 2 2 HIS HA H 4.747 0.009 1
11 2 2 HIS HB2 H 3.058 0.001 2
12 2 2 HIS HB3 H 2.777 0.011 2
13 2 2 HIS HD2 H 6.991 0.000 1
14 2 2 HIS CB C 33.018 0.000 1
15 2 2 HIS N N 124.505 0.014 1
16 3 3 PHE H H 8.744 0.008 1
17 3 3 PHE HA H 4.677 0.002 1
18 3 3 PHE HB2 H 2.694 0.015 2
19 3 3 PHE HB3 H 2.571 0.001 2
20 3 3 PHE HD1 H 7.123 0.001 3
21 3 3 PHE N N 121.262 0.011 1
22 4 4 CYS H H 8.882 0.009 1
23 4 4 CYS HA H 4.501 0.016 1
24 4 4 CYS HB2 H 3.690 0.002 2
25 4 4 CYS HB3 H 2.749 0.007 2
26 4 4 CYS CA C 59.926 0.000 1
27 4 4 CYS CB C 31.658 0.000 1
28 4 4 CYS N N 126.122 0.025 1
29 5 5 ASP H H 9.971 0.017 1
30 5 5 ASP HA H 4.552 0.000 1
31 5 5 ASP HB2 H 2.879 0.003 2
32 5 5 ASP HB3 H 2.665 0.004 2
33 5 5 ASP N N 131.680 7.966 1
34 6 6 LYS H H 9.426 0.002 1
35 6 6 LYS HA H 4.604 0.000 1
36 6 6 LYS HB2 H 2.379 0.000 2
37 6 6 LYS HB3 H 1.911 0.008 2
38 6 6 LYS HG2 H 1.400 0.000 2
39 6 6 LYS HG3 H 1.271 0.001 2
40 6 6 LYS HD3 H 1.522 0.004 2
41 6 6 LYS HE3 H 3.158 0.000 2
42 6 6 LYS N N 121.428 0.091 1
43 7 7 CYS H H 8.253 0.002 1
44 7 7 CYS HA H 4.832 0.004 1
45 7 7 CYS HB2 H 3.182 0.003 2
46 7 7 CYS HB3 H 2.621 0.003 2
47 7 7 CYS N N 117.863 0.016 1
48 8 8 GLY H H 8.146 0.002 1
49 8 8 GLY HA2 H 4.157 0.002 2
50 8 8 GLY HA3 H 3.983 0.003 2
51 8 8 GLY N N 112.656 0.014 1
52 9 9 LEU H H 8.430 0.001 1
53 9 9 LEU HA H 4.781 0.000 1
54 9 9 LEU HB2 H 2.053 0.004 2
55 9 9 LEU HB3 H 1.461 0.002 2
56 9 9 LEU HG H 1.818 0.001 1
57 9 9 LEU HD1 H 0.969 0.012 1
58 9 9 LEU HD2 H 1.008 0.000 1
59 9 9 LEU CD1 C 22.486 0.112 1
60 9 9 LEU CD2 C 25.450 0.000 1
61 9 9 LEU N N 123.069 0.015 1
62 10 10 PRO HA H 4.051 0.002 1
63 10 10 PRO HB2 H 1.752 0.004 2
64 10 10 PRO HB3 H 1.577 0.006 2
65 10 10 PRO HD2 H 3.923 0.000 2
66 10 10 PRO CD C 50.328 0.000 1
67 11 11 ILE H H 8.440 0.002 1
68 11 11 ILE HA H 3.455 0.002 1
69 11 11 ILE HB H 1.062 0.002 1
70 11 11 ILE HG12 H 1.611 0.019 2
71 11 11 ILE HG13 H 0.477 0.008 2
72 11 11 ILE HG2 H -0.262 0.004 1
73 11 11 ILE HD1 H 0.422 0.006 1
74 11 11 ILE CG2 C 16.918 0.072 1
75 11 11 ILE CD1 C 13.298 0.065 1
76 11 11 ILE N N 124.059 0.116 1
77 12 12 LYS H H 8.709 0.004 1
78 12 12 LYS HA H 4.280 0.003 1
79 12 12 LYS HB3 H 1.815 0.002 2
80 12 12 LYS HG2 H 1.438 0.001 2
81 12 12 LYS HG3 H 1.318 0.001 2
82 12 12 LYS HE3 H 2.953 0.000 2
83 12 12 LYS N N 128.422 0.042 1
84 13 13 VAL H H 7.555 0.003 1
85 13 13 VAL HA H 4.098 0.007 1
86 13 13 VAL HB H 1.907 0.005 1
87 13 13 VAL HG1 H 0.774 0.014 1
88 13 13 VAL HG2 H 0.823 0.005 1
89 13 13 VAL CG1 C 21.329 0.000 1
90 13 13 VAL CG2 C 21.142 0.083 1
91 13 13 VAL N N 119.415 0.017 1
92 14 14 TYR H H 8.889 0.004 1
93 14 14 TYR HA H 4.723 0.009 1
94 14 14 TYR HB2 H 2.797 0.006 2
95 14 14 TYR HB3 H 2.586 0.004 2
96 14 14 TYR HD1 H 6.712 0.006 3
97 14 14 TYR HE2 H 6.512 0.007 3
98 14 14 TYR CA C 57.992 0.000 1
99 14 14 TYR CD2 C 133.701 0.000 1
100 14 14 TYR CE2 C 117.990 0.037 1
101 14 14 TYR N N 124.898 0.007 1
102 15 15 GLY H H 9.162 0.001 1
103 15 15 GLY HA2 H 5.114 0.007 2
104 15 15 GLY HA3 H 3.036 0.003 2
105 15 15 GLY CA C 45.975 0.000 1
106 15 15 GLY N N 107.261 0.016 1
107 16 16 ARG H H 9.340 0.003 1
108 16 16 ARG HA H 4.838 0.002 1
109 16 16 ARG HB2 H 1.005 0.000 2
110 16 16 ARG HB3 H 1.924 0.000 2
111 16 16 ARG HG2 H 1.006 0.001 2
112 16 16 ARG HG3 H 0.867 0.014 2
113 16 16 ARG HD3 H 2.571 0.000 2
114 16 16 ARG HE H 5.985 0.003 1
115 16 16 ARG N N 127.282 0.028 1
116 16 16 ARG NE N 129.974 0.014 1
117 17 17 MET H H 9.169 0.002 1
118 17 17 MET HA H 4.542 0.001 1
119 17 17 MET HB2 H 2.827 0.005 2
120 17 17 MET HB3 H 1.959 0.003 2
121 17 17 MET HG2 H 3.389 0.000 2
122 17 17 MET HE H 2.000 0.006 1
123 17 17 MET CE C 19.741 0.100 1
124 17 17 MET N N 126.130 0.019 1
125 18 18 ILE H H 8.458 0.003 1
126 18 18 ILE HA H 4.680 0.013 1
127 18 18 ILE HB H 2.072 0.006 1
128 18 18 ILE HG12 H 1.502 0.001 2
129 18 18 ILE HG13 H 1.070 0.005 2
130 18 18 ILE HG2 H 0.831 0.009 1
131 18 18 ILE HD1 H 0.557 0.003 1
132 18 18 ILE CG2 C 15.886 0.000 1
133 18 18 ILE CD1 C 9.254 0.000 1
134 18 18 ILE N N 123.341 0.010 1
135 19 19 PRO HA H 4.689 0.000 1
136 19 19 PRO HB2 H 2.231 0.000 2
137 19 19 PRO HB3 H 2.129 0.000 2
138 19 19 PRO HG2 H 1.947 0.000 2
139 19 19 PRO HG3 H 1.865 0.000 2
140 19 19 PRO HD2 H 3.985 0.001 2
141 19 19 PRO HD3 H 3.425 0.006 2
142 20 20 CYS H H 8.633 0.006 1
143 20 20 CYS HA H 4.233 0.001 1
144 20 20 CYS HB2 H 2.907 0.003 2
145 20 20 CYS HB3 H 2.588 0.004 2
146 20 20 CYS N N 124.522 0.119 1
147 21 21 LYS H H 8.279 0.002 1
148 21 21 LYS HA H 3.609 0.003 1
149 21 21 LYS HB2 H 2.269 0.002 2
150 21 21 LYS HB3 H 1.831 0.002 2
151 21 21 LYS HG2 H 1.462 0.000 2
152 21 21 LYS HG3 H 0.747 0.001 2
153 21 21 LYS HD2 H 1.348 0.000 2
154 21 21 LYS HD3 H 1.111 0.000 2
155 21 21 LYS N N 111.843 0.007 1
156 22 22 HIS H H 7.950 0.003 1
157 22 22 HIS HA H 4.824 0.001 1
158 22 22 HIS HB2 H 3.282 0.002 2
159 22 22 HIS HB3 H 3.020 0.002 2
160 22 22 HIS HD2 H 7.013 0.000 1
161 22 22 HIS N N 122.289 0.018 1
162 23 23 VAL H H 8.912 0.008 1
163 23 23 VAL HA H 5.617 0.002 1
164 23 23 VAL HB H 2.002 0.000 1
165 23 23 VAL HG1 H 0.656 0.001 1
166 23 23 VAL HG2 H 0.653 0.006 1
167 23 23 VAL CG1 C 19.096 0.073 1
168 23 23 VAL CG2 C 21.852 0.098 1
169 23 23 VAL N N 111.859 0.021 1
170 24 24 PHE H H 8.266 0.002 1
171 24 24 PHE HA H 4.822 0.004 1
172 24 24 PHE HB2 H 3.691 0.002 2
173 24 24 PHE HB3 H 2.417 0.001 2
174 24 24 PHE HD2 H 7.187 0.001 3
175 24 24 PHE HE1 H 7.289 0.006 3
176 24 24 PHE HZ H 6.929 0.002 1
177 24 24 PHE N N 118.549 0.021 1
178 25 25 CYS H H 9.985 0.004 1
179 25 25 CYS HA H 4.943 0.008 1
180 25 25 CYS HB2 H 3.649 0.005 2
181 25 25 CYS HB3 H 2.973 0.010 2
182 25 25 CYS CA C 59.593 0.003 1
183 25 25 CYS CB C 30.178 0.013 1
184 25 25 CYS N N 122.755 0.080 1
185 26 26 TYR H H 8.573 0.005 1
186 26 26 TYR HA H 3.797 0.000 1
187 26 26 TYR HB2 H 2.828 0.012 2
188 26 26 TYR HB3 H 2.675 0.012 2
189 26 26 TYR HD1 H 6.986 0.005 3
190 26 26 TYR HE2 H 6.642 0.006 3
191 26 26 TYR CD2 C 132.578 0.059 1
192 26 26 TYR CE2 C 118.083 0.000 1
193 26 26 TYR N N 123.736 0.026 1
194 27 27 ASP H H 7.940 0.001 1
195 27 27 ASP HA H 4.217 0.003 1
196 27 27 ASP HB2 H 2.879 0.002 2
197 27 27 ASP HB3 H 2.615 0.000 2
198 27 27 ASP N N 116.153 0.011 1
199 28 28 CYS H H 9.017 0.003 1
200 28 28 CYS HA H 3.865 0.005 1
201 28 28 CYS HB2 H 3.138 0.003 2
202 28 28 CYS HB3 H 2.605 0.002 2
203 28 28 CYS N N 122.608 0.014 1
204 29 29 ALA H H 8.431 0.003 1
205 29 29 ALA HA H 3.756 0.007 1
206 29 29 ALA HB H 1.419 0.003 1
207 29 29 ALA CB C 19.441 0.103 1
208 29 29 ALA N N 121.855 0.011 1
209 30 30 ILE H H 7.982 0.003 1
210 30 30 ILE HA H 3.853 0.004 1
211 30 30 ILE HB H 1.639 0.004 1
212 30 30 ILE HG12 H 1.093 0.002 2
213 30 30 ILE HG13 H 0.998 0.001 2
214 30 30 ILE HG2 H 0.624 0.004 1
215 30 30 ILE HD1 H 0.648 0.000 1
216 30 30 ILE CG2 C 18.043 0.000 1
217 30 30 ILE CD1 C 12.678 0.000 1
218 30 30 ILE N N 113.808 0.042 1
219 31 31 LEU H H 7.356 0.001 1
220 31 31 LEU HA H 3.947 0.003 1
221 31 31 LEU HB2 H 1.627 0.001 2
222 31 31 LEU HB3 H 1.454 0.001 2
223 31 31 LEU HG H 1.559 0.002 1
224 31 31 LEU HD1 H 0.746 0.014 1
225 31 31 LEU HD2 H 0.801 0.009 1
226 31 31 LEU CD1 C 24.238 0.000 1
227 31 31 LEU CD2 C 24.875 0.000 1
228 31 31 LEU N N 122.944 0.006 1
229 32 32 HIS H H 7.919 0.004 1
230 32 32 HIS HA H 4.262 0.012 1
231 32 32 HIS HB2 H 3.247 0.001 2
232 32 32 HIS HB3 H 2.910 0.002 2
233 32 32 HIS HD2 H 7.010 0.009 1
234 32 32 HIS N N 118.053 0.045 1
235 33 33 GLU H H 7.881 0.005 1
236 33 33 GLU HA H 4.039 0.000 1
237 33 33 GLU HB2 H 2.111 0.000 2
238 33 33 GLU HB3 H 1.982 0.009 2
239 33 33 GLU HG3 H 2.116 0.004 2
240 33 33 GLU CB C 30.068 0.000 1
241 33 33 GLU N N 120.900 0.044 1
242 34 34 LYS H H 7.982 0.011 1
243 34 34 LYS HA H 4.066 0.005 1
244 34 34 LYS HB3 H 1.828 0.000 2
245 34 34 LYS HG2 H 1.515 0.000 1
246 34 34 LYS HG3 H 1.419 0.007 1
247 34 34 LYS HD3 H 1.620 0.002 2
248 34 34 LYS HE3 H 2.918 0.000 2
249 34 34 LYS N N 118.986 0.017 1
250 35 35 LYS H H 7.903 0.005 1
251 35 35 LYS HA H 4.152 0.006 1
252 35 35 LYS HB3 H 1.804 0.005 2
253 35 35 LYS HG2 H 1.451 0.006 2
254 35 35 LYS HG3 H 1.376 0.008 2
255 35 35 LYS HD3 H 1.603 0.007 2
256 35 35 LYS HE3 H 2.911 0.000 2
257 35 35 LYS N N 118.849 0.027 1
258 36 36 GLY H H 7.958 0.005 1
259 36 36 GLY HA2 H 4.010 0.002 2
260 36 36 GLY HA3 H 3.790 0.002 2
261 36 36 GLY N N 107.805 0.094 1
262 37 37 ASP H H 7.879 0.005 1
263 37 37 ASP HA H 4.531 0.001 1
264 37 37 ASP HB2 H 2.532 0.002 2
265 37 37 ASP HB3 H 2.463 0.003 2
266 37 37 ASP N N 120.100 0.008 1
267 38 38 LYS H H 8.404 0.001 1
268 38 38 LYS HA H 4.176 0.001 1
269 38 38 LYS HB2 H 2.010 0.004 2
270 38 38 LYS HB3 H 1.776 0.010 2
271 38 38 LYS HG3 H 1.344 0.003 2
272 38 38 LYS HD3 H 1.651 0.000 2
273 38 38 LYS HE2 H 3.239 0.002 2
274 38 38 LYS HE3 H 2.926 0.014 2
275 38 38 LYS N N 119.749 0.007 1
276 39 39 MET H H 7.966 0.003 1
277 39 39 MET HA H 4.874 0.005 1
278 39 39 MET HB2 H 1.745 0.005 2
279 39 39 MET HB3 H 1.608 0.003 2
280 39 39 MET HG2 H 2.423 0.007 2
281 39 39 MET HG3 H 2.315 0.013 2
282 39 39 MET HE H 2.023 0.017 1
283 39 39 MET CE C 17.802 0.000 1
284 39 39 MET N N 119.409 0.008 1
285 40 40 CYS H H 8.900 0.002 1
286 40 40 CYS HA H 4.325 0.004 1
287 40 40 CYS HB2 H 3.264 0.002 2
288 40 40 CYS HB3 H 2.905 0.004 2
289 40 40 CYS N N 127.068 0.032 1
290 41 41 PRO HA H 4.117 0.000 1
291 41 41 PRO HB2 H 1.602 0.000 2
292 41 41 PRO HB3 H 1.098 0.000 2
293 41 41 PRO HG2 H 0.912 0.000 2
294 41 41 PRO HG3 H 0.477 0.000 2
295 41 41 PRO HD2 H 3.629 0.007 2
296 41 41 PRO HD3 H 3.370 0.003 2
297 42 42 GLY H H 9.505 0.001 1
298 42 42 GLY HA2 H 4.186 0.003 2
299 42 42 GLY HA3 H 3.874 0.002 2
300 42 42 GLY N N 111.867 0.010 1
301 43 43 CYS H H 8.455 0.004 1
302 43 43 CYS HA H 4.956 0.001 1
303 43 43 CYS HB2 H 3.430 0.018 2
304 43 43 CYS HB3 H 2.685 0.005 2
305 43 43 CYS N N 121.915 0.025 1
306 44 44 SER H H 8.108 0.020 1
307 44 44 SER HA H 4.186 0.001 1
308 44 44 SER HB3 H 4.100 0.006 2
309 44 44 SER N N 114.723 0.019 1
310 45 45 ASP H H 8.614 0.002 1
311 45 45 ASP HA H 4.971 0.000 1
312 45 45 ASP HB2 H 2.927 0.001 2
313 45 45 ASP HB3 H 2.577 0.000 2
314 45 45 ASP N N 124.170 0.016 1
315 46 46 PRO HA H 4.763 0.000 1
316 46 46 PRO HB2 H 2.351 0.000 2
317 46 46 PRO HB3 H 1.786 0.000 2
318 46 46 PRO HD2 H 3.920 0.000 2
319 46 46 PRO HD3 H 3.574 0.000 2
320 47 47 VAL H H 8.223 0.003 1
321 47 47 VAL HA H 4.325 0.001 1
322 47 47 VAL HB H 1.651 0.002 1
323 47 47 VAL HG1 H 0.878 0.006 1
324 47 47 VAL HG2 H 0.892 0.000 1
325 47 47 VAL CG1 C 21.873 0.000 1
326 47 47 VAL CG2 C 22.540 0.000 1
327 47 47 VAL N N 124.308 0.036 1
328 48 48 GLN H H 9.746 0.002 1
329 48 48 GLN HA H 4.311 0.004 1
330 48 48 GLN HB2 H 2.054 0.002 2
331 48 48 GLN HB3 H 1.872 0.004 2
332 48 48 GLN HG3 H 2.396 0.001 2
333 48 48 GLN HE21 H 6.784 0.000 2
334 48 48 GLN HE22 H 7.490 0.001 2
335 48 48 GLN N N 126.687 0.003 1
336 48 48 GLN NE2 N 111.057 0.022 1
337 49 49 ARG H H 7.781 0.002 1
338 49 49 ARG HA H 4.577 0.001 1
339 49 49 ARG HB2 H 1.946 0.015 2
340 49 49 ARG HB3 H 1.701 0.007 2
341 49 49 ARG HG2 H 1.336 0.002 2
342 49 49 ARG HG3 H 1.234 0.000 2
343 49 49 ARG HD2 H 3.193 0.000 2
344 49 49 ARG HD3 H 3.118 0.000 2
345 49 49 ARG N N 114.333 0.007 1
346 50 50 ILE H H 8.429 0.004 1
347 50 50 ILE HA H 4.811 0.005 1
348 50 50 ILE HB H 1.608 0.003 1
349 50 50 ILE HG12 H 1.444 0.007 2
350 50 50 ILE HG13 H 1.077 0.003 2
351 50 50 ILE HG2 H 0.706 0.006 1
352 50 50 ILE HD1 H 0.700 0.005 1
353 50 50 ILE CG2 C 17.833 0.088 1
354 50 50 ILE CD1 C 15.013 0.084 1
355 50 50 ILE N N 119.290 0.025 1
356 51 51 GLU H H 9.404 0.003 1
357 51 51 GLU HA H 4.649 0.001 1
358 51 51 GLU HB3 H 1.938 0.000 2
359 51 51 GLU HG3 H 2.112 0.003 2
360 51 51 GLU N N 127.647 0.024 1
361 52 52 GLN H H 8.856 0.003 1
362 52 52 GLN HA H 5.121 0.001 1
363 52 52 GLN HB2 H 1.932 0.002 2
364 52 52 GLN HB3 H 1.679 0.000 2
365 52 52 GLN HG3 H 1.581 0.003 2
366 52 52 GLN HE21 H 5.651 0.001 2
367 52 52 GLN HE22 H 6.600 0.003 2
368 52 52 GLN N N 124.651 0.008 1
369 52 52 GLN NE2 N 109.676 0.185 1
370 53 53 CYS H H 8.600 0.004 1
371 53 53 CYS HA H 5.036 0.010 1
372 53 53 CYS HB2 H 2.926 0.002 2
373 53 53 CYS HB3 H 2.464 0.002 2
374 53 53 CYS N N 123.201 0.007 1
375 54 54 THR H H 8.496 0.005 1
376 54 54 THR HA H 4.688 0.003 1
377 54 54 THR HB H 4.361 0.003 1
378 54 54 THR HG2 H 1.273 0.005 1
379 54 54 THR CG2 C 22.127 0.088 1
380 54 54 THR N N 114.463 0.030 1
381 55 55 ARG H H 8.652 0.006 1
382 55 55 ARG HA H 4.023 0.006 1
383 55 55 ARG HB2 H 1.923 0.002 2
384 55 55 ARG HB3 H 1.840 0.001 2
385 55 55 ARG HG2 H 1.728 0.000 2
386 55 55 ARG HG3 H 1.631 0.000 2
387 55 55 ARG HD3 H 3.196 0.000 2
388 55 55 ARG CA C 58.690 0.000 1
389 55 55 ARG N N 122.555 0.012 1
390 56 56 GLY H H 8.752 0.002 1
391 56 56 GLY HA2 H 4.181 0.008 2
392 56 56 GLY HA3 H 3.740 0.002 2
393 56 56 GLY N N 111.748 0.000 1
394 57 57 SER H H 7.669 0.002 1
395 57 57 SER HA H 4.401 0.001 1
396 57 57 SER HB3 H 3.851 0.008 2
397 57 57 SER CB C 64.887 0.000 1
398 57 57 SER N N 113.654 0.022 1
399 58 58 LEU H H 6.986 0.002 1
400 58 58 LEU HA H 4.802 0.004 1
401 58 58 LEU HB2 H 1.131 0.005 2
402 58 58 LEU HB3 H 0.867 0.011 2
403 58 58 LEU HG H 1.045 0.014 1
404 58 58 LEU HD1 H -0.014 0.003 1
405 58 58 LEU HD2 H 0.366 0.005 1
406 58 58 LEU CD1 C 25.230 0.088 1
407 58 58 LEU CD2 C 23.925 0.000 1
408 58 58 LEU N N 117.584 0.012 1
409 59 59 PHE H H 8.980 0.003 1
410 59 59 PHE HA H 4.448 0.003 1
411 59 59 PHE HB2 H 2.889 0.005 2
412 59 59 PHE HB3 H 2.579 0.001 2
413 59 59 PHE HD2 H 7.064 0.007 3
414 59 59 PHE HE1 H 7.203 0.000 3
415 59 59 PHE N N 121.892 0.010 1
416 60 60 MET H H 8.985 0.006 1
417 60 60 MET HA H 4.705 0.006 1
418 60 60 MET HB2 H 1.897 0.008 2
419 60 60 MET HB3 H 1.475 0.000 2
420 60 60 MET HG2 H 2.252 0.005 2
421 60 60 MET HG3 H 2.067 0.001 2
422 60 60 MET HE H 1.570 0.005 1
423 60 60 MET CA C 54.738 0.000 1
424 60 60 MET CB C 35.571 0.000 1
425 60 60 MET CE C 16.146 0.086 1
426 60 60 MET N N 125.165 0.010 1
427 61 61 CYS H H 8.981 0.003 1
428 61 61 CYS HA H 4.366 0.005 1
429 61 61 CYS HB2 H 3.279 0.001 2
430 61 61 CYS HB3 H 2.773 0.005 2
431 61 61 CYS CA C 62.054 0.060 1
432 61 61 CYS CB C 29.410 0.000 1
433 61 61 CYS N N 129.989 0.029 1
434 62 62 SER H H 8.749 0.004 1
435 62 62 SER HA H 4.846 0.000 1
436 62 62 SER N N 124.327 0.093 1
437 63 63 ILE H H 8.160 0.006 1
438 63 63 ILE HA H 3.962 0.000 1
439 63 63 ILE HB H 1.685 0.000 1
440 63 63 ILE HG12 H 1.615 0.000 2
441 63 63 ILE HG13 H 1.349 0.000 2
442 63 63 ILE HG2 H 0.824 0.003 1
443 63 63 ILE HD1 H 0.829 0.003 1
444 63 63 ILE CG2 C 18.530 0.000 1
445 63 63 ILE CD1 C 11.725 0.108 1
446 63 63 ILE N N 123.145 0.021 1
447 64 64 VAL HG1 H 0.467 0.006 1
448 64 64 VAL HG2 H 0.758 0.001 1
449 64 64 VAL CG1 C 20.183 0.000 1
450 64 64 VAL CG2 C 21.643 0.000 1
451 65 65 GLN HA H 4.034 0.001 1
452 65 65 GLN HE21 H 6.851 0.006 2
453 65 65 GLN HE22 H 7.524 0.000 2
454 65 65 GLN NE2 N 112.374 0.034 1
455 66 66 GLY H H 8.599 0.007 1
456 66 66 GLY HA2 H 3.919 0.004 2
457 66 66 GLY HA3 H 3.846 0.010 2
458 66 66 GLY N N 107.573 0.009 1
459 67 67 CYS H H 7.586 0.004 1
460 67 67 CYS HA H 4.627 0.004 1
461 67 67 CYS HB2 H 3.163 0.005 2
462 67 67 CYS HB3 H 2.888 0.003 2
463 67 67 CYS N N 122.673 0.010 1
464 68 68 LYS H H 8.470 0.014 1
465 68 68 LYS HA H 4.355 0.000 1
466 69 69 ARG H H 7.840 0.003 1
467 69 69 ARG HA H 3.782 0.000 1
468 69 69 ARG HB2 H 1.363 0.005 2
469 69 69 ARG HB3 H 1.269 0.005 2
470 69 69 ARG HG2 H 1.931 0.000 2
471 69 69 ARG HG3 H 1.592 0.000 2
472 69 69 ARG N N 120.756 0.030 1
473 70 70 THR H H 7.304 0.003 1
474 70 70 THR HA H 5.153 0.002 1
475 70 70 THR HB H 3.659 0.008 1
476 70 70 THR HG2 H 0.992 0.007 1
477 70 70 THR CG2 C 22.673 0.078 1
478 70 70 THR N N 109.114 0.015 1
479 71 71 TYR H H 8.709 0.002 1
480 71 71 TYR HA H 4.332 0.003 1
481 71 71 TYR HB2 H 3.294 0.005 2
482 71 71 TYR HB3 H 2.542 0.002 2
483 71 71 TYR HD2 H 6.961 0.003 3
484 71 71 TYR N N 118.532 0.009 1
485 72 72 LEU H H 9.603 0.003 1
486 72 72 LEU HA H 4.939 0.003 1
487 72 72 LEU HB2 H 1.890 0.005 2
488 72 72 LEU HB3 H 1.791 0.003 2
489 72 72 LEU HG H 1.522 0.002 1
490 72 72 LEU HD1 H 0.757 0.004 1
491 72 72 LEU HD2 H 0.927 0.002 1
492 72 72 LEU CD1 C 22.540 0.139 1
493 72 72 LEU CD2 C 25.536 0.000 1
494 72 72 LEU N N 119.755 0.006 1
495 73 73 SER H H 7.419 0.002 1
496 73 73 SER HA H 4.325 0.000 1
497 73 73 SER HB2 H 3.938 0.001 2
498 73 73 SER HB3 H 3.857 0.002 2
499 73 73 SER N N 109.858 0.081 1
500 74 74 GLN H H 8.338 0.005 1
501 74 74 GLN HA H 3.320 0.005 1
502 74 74 GLN HB2 H 1.704 0.000 2
503 74 74 GLN HB3 H 1.646 0.000 2
504 74 74 GLN HG3 H 2.022 0.002 2
505 74 74 GLN HE22 H 7.206 0.000 2
506 74 74 GLN N N 123.286 0.021 1
507 74 74 GLN NE2 N 111.115 0.000 1
508 75 75 ARG H H 8.166 0.002 1
509 75 75 ARG HA H 3.910 0.004 1
510 75 75 ARG HB2 H 1.758 0.018 2
511 75 75 ARG HB3 H 1.637 0.004 2
512 75 75 ARG HG3 H 1.504 0.007 2
513 75 75 ARG HD2 H 3.107 0.001 1
514 75 75 ARG N N 119.374 0.037 1
515 76 76 ASP H H 7.751 0.002 1
516 76 76 ASP HA H 4.282 0.004 1
517 76 76 ASP HB2 H 2.830 0.003 2
518 76 76 ASP HB3 H 2.724 0.006 2
519 76 76 ASP N N 121.109 0.037 1
520 77 77 LEU H H 7.420 0.002 1
521 77 77 LEU HA H 3.467 0.002 1
522 77 77 LEU HB2 H 1.912 0.007 2
523 77 77 LEU HB3 H 1.343 0.001 2
524 77 77 LEU HG H 1.534 0.003 1
525 77 77 LEU HD1 H 0.990 0.008 1
526 77 77 LEU HD2 H 1.052 0.013 1
527 77 77 LEU CG C 27.515 0.000 1
528 77 77 LEU CD1 C 26.793 0.106 1
529 77 77 LEU CD2 C 22.715 0.093 1
530 77 77 LEU N N 122.814 0.068 1
531 78 78 GLN H H 8.572 0.002 1
532 78 78 GLN HA H 3.755 0.002 1
533 78 78 GLN HB2 H 2.090 0.006 2
534 78 78 GLN HB3 H 2.000 0.006 2
535 78 78 GLN HG3 H 2.339 0.002 2
536 78 78 GLN HE21 H 6.859 0.000 2
537 78 78 GLN HE22 H 7.300 0.000 2
538 78 78 GLN N N 118.892 0.024 1
539 78 78 GLN NE2 N 113.083 0.003 1
540 79 79 ALA H H 7.831 0.003 1
541 79 79 ALA HA H 4.026 0.003 1
542 79 79 ALA HB H 1.400 0.007 1
543 79 79 ALA CB C 17.935 0.000 1
544 79 79 ALA N N 121.251 0.009 1
545 80 80 HIS H H 7.323 0.002 1
546 80 80 HIS HA H 4.477 0.003 1
547 80 80 HIS HB2 H 3.089 0.005 2
548 80 80 HIS HB3 H 2.822 0.006 2
549 80 80 HIS HD2 H 7.027 0.009 1
550 80 80 HIS CD2 C 127.312 0.025 1
551 80 80 HIS N N 119.414 0.042 1
552 81 81 ILE H H 8.589 0.001 1
553 81 81 ILE HA H 3.193 0.003 1
554 81 81 ILE HB H 1.857 0.000 1
555 81 81 ILE HG12 H 2.105 0.004 2
556 81 81 ILE HG13 H 1.299 0.000 2
557 81 81 ILE HG2 H 0.941 0.008 1
558 81 81 ILE HD1 H 0.966 0.002 1
559 81 81 ILE CG2 C 17.715 0.000 1
560 81 81 ILE CD1 C 14.287 0.064 1
561 81 81 ILE N N 121.812 0.005 1
562 82 82 ASN H H 8.279 0.003 1
563 82 82 ASN HA H 4.329 0.003 1
564 82 82 ASN HB3 H 2.725 0.003 2
565 82 82 ASN HD21 H 6.880 0.002 2
566 82 82 ASN HD22 H 7.412 0.003 2
567 82 82 ASN N N 117.184 0.036 1
568 82 82 ASN ND2 N 110.896 0.222 1
569 83 83 HIS H H 7.803 0.004 1
570 83 83 HIS HA H 4.597 0.002 1
571 83 83 HIS HB3 H 3.186 0.004 2
572 83 83 HIS HD2 H 6.910 0.281 1
573 83 83 HIS CD2 C 127.936 0.000 1
574 83 83 HIS N N 115.810 0.031 1
575 84 84 ARG H H 8.332 0.003 1
576 84 84 ARG HA H 4.072 0.001 1
577 84 84 ARG HB2 H 1.137 0.004 2
578 84 84 ARG HB3 H 0.417 0.003 2
579 84 84 ARG HG3 H 1.473 0.001 2
580 84 84 ARG HD2 H 2.804 0.000 2
581 84 84 ARG HD3 H 2.569 0.003 2
582 84 84 ARG N N 112.636 0.086 1
583 85 85 HIS H H 7.874 0.004 1
584 85 85 HIS HA H 5.219 0.005 1
585 85 85 HIS HB2 H 3.200 0.001 2
586 85 85 HIS HB3 H 3.053 0.003 2
587 85 85 HIS HD2 H 6.498 0.000 1
588 85 85 HIS N N 114.050 0.102 1
589 86 86 MET H H 7.703 0.005 1
590 86 86 MET HA H 4.575 0.006 1
591 86 86 MET HB3 H 2.095 0.002 2
592 86 86 MET HG2 H 2.600 0.008 2
593 86 86 MET HG3 H 2.480 0.003 2
594 86 86 MET HE H 2.009 0.000 1
595 86 86 MET CE C 17.339 0.000 1
596 86 86 MET N N 118.908 0.008 1
597 87 87 ARG H H 8.129 0.007 1
598 87 87 ARG HA H 4.330 0.000 1
599 87 87 ARG HB2 H 1.829 0.001 2
600 87 87 ARG HB3 H 1.728 0.000 2
601 87 87 ARG HG3 H 1.567 0.000 2
602 87 87 ARG N N 121.346 0.008 1
603 88 88 ALA H H 8.325 0.004 1
604 88 88 ALA HA H 4.330 0.002 1
605 88 88 ALA HB H 1.352 0.004 1
606 88 88 ALA CB C 19.070 0.000 1
607 88 88 ALA N N 126.172 0.035 1
608 89 89 GLY H H 7.896 0.002 1
609 89 89 GLY HA3 H 3.708 0.000 2
610 89 89 GLY N N 114.781 0.029 1
stop_
save_