data_5779
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
The Solution structure of HI1450
;
_BMRB_accession_number 5779
_BMRB_flat_file_name bmr5779.str
_Entry_type original
_Submission_date 2003-04-19
_Accession_date 2003-04-22
_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 Parsons L. M. .
2 Yeh Deok Cheon .
3 Orban J. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 645
"13C chemical shifts" 431
"15N chemical shifts" 110
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2004-03-07 original author .
stop_
_Original_release_date 2004-03-07
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution Structure of the highly acidic protein HI1450 from Haemophilus
influenzae: a putative double-stranded DNA mimic
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 14747986
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Parsons L. M. .
2 Yeh Deok Cheon .
3 Orban J. . .
stop_
_Journal_abbreviation Proteins
_Journal_volume 54
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 375
_Page_last 383
_Year 2004
_Details .
loop_
_Keyword
'putative dsDNA mimic'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_HI1450
_Saveframe_category molecular_system
_Mol_system_name 'HYPOTHETICAL PROTEIN HI1450'
_Abbreviation_common HI1450
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
HI1450 $HI1450
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
loop_
_Biological_function
'putative dsDNA mimic'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_HI1450
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'HYPOTHETICAL PROTEIN HI1450'
_Abbreviation_common HI1450
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details
;
Not included in the sequence of the structure is the N-terminal GSH left after
thrombin cleavage.
;
##############################
# Polymer residue sequence #
##############################
_Residue_count 110
_Mol_residue_sequence
;
GSHMTTEIKKLDPDTAIDIA
YDIFLEMAGENLDPADILLF
NLQFEERGGVEFVETADDWE
EEIGVLIDPEEYAEVWVGLV
NEQDEMDDVFAKFLISHREE
DREFHVIWKK
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 -3 GLY 2 -2 SER 3 -1 HIS 4 1 MET 5 2 THR
6 3 THR 7 4 GLU 8 5 ILE 9 6 LYS 10 7 LYS
11 8 LEU 12 9 ASP 13 10 PRO 14 11 ASP 15 12 THR
16 13 ALA 17 14 ILE 18 15 ASP 19 16 ILE 20 17 ALA
21 18 TYR 22 19 ASP 23 20 ILE 24 21 PHE 25 22 LEU
26 23 GLU 27 24 MET 28 25 ALA 29 26 GLY 30 27 GLU
31 28 ASN 32 29 LEU 33 30 ASP 34 31 PRO 35 32 ALA
36 33 ASP 37 34 ILE 38 35 LEU 39 36 LEU 40 37 PHE
41 38 ASN 42 39 LEU 43 40 GLN 44 41 PHE 45 42 GLU
46 43 GLU 47 44 ARG 48 45 GLY 49 46 GLY 50 47 VAL
51 48 GLU 52 49 PHE 53 50 VAL 54 51 GLU 55 52 THR
56 53 ALA 57 54 ASP 58 55 ASP 59 56 TRP 60 57 GLU
61 58 GLU 62 59 GLU 63 60 ILE 64 61 GLY 65 62 VAL
66 63 LEU 67 64 ILE 68 65 ASP 69 66 PRO 70 67 GLU
71 68 GLU 72 69 TYR 73 70 ALA 74 71 GLU 75 72 VAL
76 73 TRP 77 74 VAL 78 75 GLY 79 76 LEU 80 77 VAL
81 78 ASN 82 79 GLU 83 80 GLN 84 81 ASP 85 82 GLU
86 83 MET 87 84 ASP 88 85 ASP 89 86 VAL 90 87 PHE
91 88 ALA 92 89 LYS 93 90 PHE 94 91 LEU 95 92 ILE
96 93 SER 97 94 HIS 98 95 ARG 99 96 GLU 100 97 GLU
101 98 ASP 102 99 ARG 103 100 GLU 104 101 PHE 105 102 HIS
106 103 VAL 107 104 ILE 108 105 TRP 109 106 LYS 110 107 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 1NNV "The Solution Structure Of Hi1450" 100.00 110 100.00 100.00 3.47e-71
EMBL CBW29844 "predicted protein [Haemophilus influenzae 10810]" 97.27 107 99.07 100.00 6.99e-68
EMBL CBY80947 "conserved hypothetical protein [Haemophilus influenzae F3031]" 97.27 107 100.00 100.00 2.59e-68
EMBL CBY87103 "conserved hypothetical protein [Haemophilus influenzae F3047]" 97.27 107 100.00 100.00 2.59e-68
GB AAC23100 "conserved hypothetical protein [Haemophilus influenzae Rd KW20]" 97.27 107 100.00 100.00 2.59e-68
GB AAX88470 "conserved hypothetical protein [Haemophilus influenzae 86-028NP]" 97.27 107 98.13 99.07 8.40e-67
GB ABQ98363 "hypothetical protein CGSHiEE_04850 [Haemophilus influenzae PittEE]" 76.36 84 97.62 98.81 1.72e-49
GB ABQ99322 "hypothetical protein CGSHiGG_01135 [Haemophilus influenzae PittGG]" 97.27 107 99.07 99.07 3.55e-67
GB ADO80886 "dsDNA mimic protein [Haemophilus influenzae R2866]" 97.27 107 99.07 100.00 6.99e-68
REF NP_439602 "dsDNA-mimic protein [Haemophilus influenzae Rd KW20]" 97.27 107 100.00 100.00 2.59e-68
REF WP_005628170 "MULTISPECIES: hypothetical protein [Haemophilus]" 97.27 107 100.00 100.00 2.59e-68
REF WP_005636034 "hypothetical protein [Haemophilus haemolyticus]" 97.27 107 99.07 100.00 1.26e-67
REF WP_005638589 "hypothetical protein [Haemophilus haemolyticus]" 97.27 107 97.20 98.13 1.82e-65
REF WP_005641855 "MULTISPECIES: hypothetical protein [Haemophilus]" 97.27 107 99.07 100.00 6.99e-68
SP A5UEW7 "RecName: Full=UPF0263 protein CGSHiGG_01135 [Haemophilus influenzae PittGG]" 97.27 107 99.07 99.07 3.55e-67
SP P44199 "RecName: Full=UPF0263 protein HI_1450 [Haemophilus influenzae Rd KW20]" 97.27 107 100.00 100.00 2.59e-68
SP Q4QKH7 "RecName: Full=UPF0263 protein NTHI1680 [Haemophilus influenzae 86-028NP]" 97.27 107 98.13 99.07 8.40e-67
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$HI1450 'Haemophilus influenzae' 727 Eubacteria . Haemophilus influenzae
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Cell_line
_Vector_type
_Vector_name
_Details
$HI1450 'recombinant technology' 'E. coli' Escherichia coli . BL21(DE3) plasmid 'pet 15b' 'Plasmid unstable. Used carbenicillin.'
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
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$HI1450 1.0 mM 1.0 2.0 '[U-13C; U-15N]'
phosphate 50 mM . . .
NaCl 100 mM . . .
EDTA 0.5 mM . . .
H20 90 % . . .
D20 10 % . . .
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.1
loop_
_Task
'structure solution'
refinement
stop_
_Details 'Brunger et al.'
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version 5.0.3
loop_
_Task
processing
stop_
_Details 'Bruce A. Johnson'
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version 3.106
loop_
_Task
'data analysis'
stop_
_Details 'T. D. Goddard and D. G. Kneller'
save_
save_NOEID
_Saveframe_category software
_Name NOEID
_Version 1.0
loop_
_Task
'data analysis'
stop_
_Details 'L. Parsons & J. Orban'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_13C-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label .
save_
save_3D_15N-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label .
save_
save_2D_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_2D_TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label .
save_
save_CCONH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name CCONH
_Sample_label .
save_
save_HCCONH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCONH
_Sample_label .
save_
save_HBHA_7
_Saveframe_category NMR_applied_experiment
_Experiment_name HBHA
_Sample_label .
save_
save_CBCACONH_8
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCACONH
_Sample_label .
save_
save_HNCACB_9
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label .
save_
save_CBHD_10
_Saveframe_category NMR_applied_experiment
_Experiment_name CBHD
_Sample_label .
save_
save_CBHE_11
_Saveframe_category NMR_applied_experiment
_Experiment_name CBHE
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name CCONH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCONH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name HBHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCACONH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name CBHD
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_11
_Saveframe_category NMR_applied_experiment
_Experiment_name CBHE
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.75 0.1 na
temperature 298 1 K
'ionic strength' 150 . mM
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
H2O H 1 protons ppm 4.78 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D 13C-separated NOESY'
'3D 15N-separated NOESY'
'2D NOESY'
'2D TOCSY'
CCONH
HCCONH
HBHA
CBCACONH
HNCACB
CBHD
CBHE
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name HI1450
_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 . 4 MET C C 175.807 0 1
2 . 4 MET CA C 55.899 0.306 1
3 . 4 MET CB C 33.29 0.259 1
4 . 4 MET CE C 17.031 0 1
5 . 4 MET CG C 31.91 0 1
6 . 4 MET HA H 4.53 0.004 1
7 . 4 MET HB2 H 1.999 0.012 1
8 . 4 MET HB3 H 1.999 0.012 1
9 . 4 MET HE H 2.095 0.002 1
10 . 4 MET HG2 H 2.502 0.008 1
11 . 4 MET HG3 H 2.502 0.008 1
12 . 5 THR C C 174.112 0 1
13 . 5 THR CA C 62.343 0.216 1
14 . 5 THR CB C 70.013 0.209 1
15 . 5 THR CG2 C 21.449 0 1
16 . 5 THR HA H 4.41 0.006 1
17 . 5 THR HB H 4.263 0.012 1
18 . 5 THR HG2 H 1.212 0.008 1
19 . 5 THR H H 8.264 0.017 1
20 . 5 THR N N 115.78 0.135 1
21 . 6 THR C C 173.771 0 1
22 . 6 THR CA C 62.276 0.233 1
23 . 6 THR CB C 70.069 0.208 1
24 . 6 THR CG2 C 21.476 0 1
25 . 6 THR HA H 4.345 0.012 1
26 . 6 THR HB H 4.214 0.011 1
27 . 6 THR HG2 H 1.191 0.004 1
28 . 6 THR H H 8.112 0.012 1
29 . 6 THR N N 116.258 0.09 1
30 . 7 GLU C C 175.511 0 1
31 . 7 GLU CA C 56.767 0.197 1
32 . 7 GLU CB C 30.901 0.172 1
33 . 7 GLU CG C 36.107 0 1
34 . 7 GLU HA H 4.311 0.008 1
35 . 7 GLU HB2 H 1.935 0.021 1
36 . 7 GLU HB3 H 1.935 0.021 1
37 . 7 GLU HG2 H 2.2 0.003 1
38 . 7 GLU HG3 H 2.2 0.003 1
39 . 7 GLU H H 8.34 0.036 1
40 . 7 GLU N N 123.734 0.049 1
41 . 8 ILE C C 175.138 0 1
42 . 8 ILE CA C 61.017 0.171 1
43 . 8 ILE CB C 39.091 0.119 1
44 . 8 ILE CD1 C 13.098 0.109 1
45 . 8 ILE CG1 C 27.24 0 1
46 . 8 ILE CG2 C 17.516 0.135 1
47 . 8 ILE HA H 4.086 0.006 1
48 . 8 ILE HB H 1.763 0.007 1
49 . 8 ILE HD1 H 0.829 0.013 1
50 . 8 ILE HG12 H 1.463 0 2
51 . 8 ILE HG13 H 1.151 0.002 2
52 . 8 ILE HG2 H 0.804 0.009 1
53 . 8 ILE H H 8.183 0.017 1
54 . 8 ILE N N 123.635 0.135 1
55 . 9 LYS C C 175.194 0 1
56 . 9 LYS CA C 55.883 0.171 1
57 . 9 LYS CB C 32.87 0.162 1
58 . 9 LYS CD C 29.307 0.212 1
59 . 9 LYS CE C 42.234 0.188 1
60 . 9 LYS CG C 24.706 0.194 1
61 . 9 LYS HA H 4.281 0.01 1
62 . 9 LYS HB2 H 1.692 0.012 1
63 . 9 LYS HB3 H 1.692 0.012 1
64 . 9 LYS HD2 H 1.659 0.002 1
65 . 9 LYS HD3 H 1.659 0.002 1
66 . 9 LYS HE2 H 2.992 0.006 1
67 . 9 LYS HE3 H 2.992 0.006 1
68 . 9 LYS HG2 H 1.367 0.009 1
69 . 9 LYS HG3 H 1.367 0.009 1
70 . 9 LYS H H 8.352 0.012 1
71 . 9 LYS N N 128.26 0.102 1
72 . 10 LYS C C 177.108 0 1
73 . 10 LYS CA C 55.851 0.169 1
74 . 10 LYS CB C 33.855 0.103 1
75 . 10 LYS CD C 29.288 0.215 1
76 . 10 LYS CE C 42.161 0 1
77 . 10 LYS CG C 25.532 0.148 1
78 . 10 LYS HA H 3.616 0.012 1
79 . 10 LYS HB2 H 1.352 0.013 1
80 . 10 LYS HB3 H 1.352 0.013 1
81 . 10 LYS HD2 H 1.307 0.006 1
82 . 10 LYS HD3 H 1.307 0.006 1
83 . 10 LYS HE2 H 2.909 0.003 1
84 . 10 LYS HE3 H 2.909 0.003 1
85 . 10 LYS HG2 H 1.237 0.014 2
86 . 10 LYS HG3 H 0.528 0.011 2
87 . 10 LYS H H 8.145 0.018 1
88 . 10 LYS N N 123.966 0.079 1
89 . 11 LEU C C 175.802 0 1
90 . 11 LEU CA C 56.136 0.193 1
91 . 11 LEU CB C 43.477 0.058 1
92 . 11 LEU CD1 C 25.564 0.093 1
93 . 11 LEU CD2 C 24.833 0.031 1
94 . 11 LEU CG C 27.279 0.159 1
95 . 11 LEU HA H 4.177 0.01 1
96 . 11 LEU HB2 H 1.87 0.014 2
97 . 11 LEU HB3 H 1.426 0.01 2
98 . 11 LEU HD1 H 0.741 0.008 2
99 . 11 LEU HD2 H 0.861 0.01 2
100 . 11 LEU HG H 1.943 0.021 1
101 . 11 LEU H H 10.376 0.01 1
102 . 11 LEU N N 127.211 0.1 1
103 . 12 ASP CA C 52.357 0.039 1
104 . 12 ASP CB C 40.66 0.142 1
105 . 12 ASP HA H 4.657 0.006 1
106 . 12 ASP HB2 H 2.675 0.018 1
107 . 12 ASP HB3 H 2.675 0.018 1
108 . 12 ASP H H 8.034 0.008 1
109 . 12 ASP N N 122.548 0.042 1
110 . 13 PRO C C 176.967 0 1
111 . 13 PRO CA C 66.061 0.158 1
112 . 13 PRO CB C 32.051 0.054 1
113 . 13 PRO CD C 50.285 0.162 1
114 . 13 PRO CG C 27.301 0.153 1
115 . 13 PRO HA H 3.372 0.008 1
116 . 13 PRO HB2 H 1.426 0.01 2
117 . 13 PRO HB3 H 1.629 0.011 2
118 . 13 PRO HD2 H 3.553 0.009 1
119 . 13 PRO HD3 H 3.553 0.009 1
120 . 13 PRO HG2 H 1.784 0.006 2
121 . 13 PRO HG3 H 0.959 0.011 2
122 . 14 ASP C C 174.115 0 1
123 . 14 ASP CA C 57.857 0.243 1
124 . 14 ASP CB C 40.107 0.377 1
125 . 14 ASP HA H 4.28 0.007 1
126 . 14 ASP HB2 H 2.588 0.001 1
127 . 14 ASP HB3 H 2.588 0.001 1
128 . 14 ASP H H 7.935 0.01 1
129 . 14 ASP N N 113.66 0.09 1
130 . 15 THR C C 175.597 0 1
131 . 15 THR CA C 66.62 0.281 1
132 . 15 THR CB C 68.304 0.264 1
133 . 15 THR CG2 C 22.62 0.208 1
134 . 15 THR HA H 4.01 0.007 1
135 . 15 THR HB H 4.113 0.007 1
136 . 15 THR HG2 H 1.28 0.011 1
137 . 15 THR H H 7.641 0.021 1
138 . 15 THR N N 117.813 0.073 1
139 . 16 ALA C C 177.833 0 1
140 . 16 ALA CA C 55.877 0.3 1
141 . 16 ALA CB C 18.262 0.158 1
142 . 16 ALA HA H 3.816 0.005 1
143 . 16 ALA HB H 1.395 0.008 1
144 . 16 ALA H H 8.086 0.013 1
145 . 16 ALA N N 122.855 0.055 1
146 . 17 ILE C C 176.265 0 1
147 . 17 ILE CA C 66.201 0.174 1
148 . 17 ILE CB C 38.464 0.11 1
149 . 17 ILE CD1 C 14.301 0.095 1
150 . 17 ILE CG1 C 30.687 0.105 1
151 . 17 ILE CG2 C 16.374 0.113 1
152 . 17 ILE HA H 3.526 0.005 1
153 . 17 ILE HB H 1.94 0.009 1
154 . 17 ILE HD1 H 0.919 0.011 1
155 . 17 ILE HG12 H 1.828 0.012 2
156 . 17 ILE HG13 H 0.928 0.003 2
157 . 17 ILE HG2 H 0.886 0.009 1
158 . 17 ILE H H 8.303 0.009 1
159 . 17 ILE N N 117.144 0.117 1
160 . 18 ASP C C 178.73 0 1
161 . 18 ASP CA C 57.802 0.216 1
162 . 18 ASP CB C 40.675 0.258 1
163 . 18 ASP HA H 4.423 0.005 1
164 . 18 ASP HB2 H 2.839 0.018 2
165 . 18 ASP HB3 H 2.761 0.005 2
166 . 18 ASP H H 7.495 0.016 1
167 . 18 ASP N N 120.092 0.078 1
168 . 19 ILE C C 177.665 0 1
169 . 19 ILE CA C 65.082 0.283 1
170 . 19 ILE CB C 39.031 0.144 1
171 . 19 ILE CD1 C 15.194 0.101 1
172 . 19 ILE CG1 C 28.742 0.067 1
173 . 19 ILE CG2 C 17.341 0.195 1
174 . 19 ILE HA H 3.686 0.006 1
175 . 19 ILE HB H 1.723 0.007 1
176 . 19 ILE HD1 H 0.792 0.009 1
177 . 19 ILE HG12 H 1.006 0.011 2
178 . 19 ILE HG13 H 1.938 0.006 2
179 . 19 ILE HG2 H 0.809 0.017 1
180 . 19 ILE H H 8.092 0.011 1
181 . 19 ILE N N 119.452 0.082 1
182 . 20 ALA C C 177.877 0 1
183 . 20 ALA CA C 54.964 0.197 1
184 . 20 ALA CB C 18.624 0.118 1
185 . 20 ALA HA H 3.02 0.005 1
186 . 20 ALA HB H 0.894 0.01 1
187 . 20 ALA H H 8.095 0.008 1
188 . 20 ALA N N 120.154 0.133 1
189 . 21 TYR C C 176.094 0 1
190 . 21 TYR CA C 61.591 0.16 1
191 . 21 TYR CB C 38.453 0.228 1
192 . 21 TYR HA H 4.081 0.011 1
193 . 21 TYR HB2 H 3.108 0.011 1
194 . 21 TYR HB3 H 3.108 0.011 1
195 . 21 TYR HD1 H 7.02 0.007 1
196 . 21 TYR HD2 H 7.02 0.007 1
197 . 21 TYR HE1 H 6.649 0.009 1
198 . 21 TYR HE2 H 6.649 0.009 1
199 . 21 TYR H H 8.563 0.006 1
200 . 21 TYR N N 116.691 0.117 1
201 . 22 ASP C C 179.214 0 1
202 . 22 ASP CA C 57.714 0.207 1
203 . 22 ASP CB C 40.914 0.172 1
204 . 22 ASP HA H 4.3 0.007 1
205 . 22 ASP HB2 H 2.601 0.009 2
206 . 22 ASP HB3 H 2.787 0.007 2
207 . 22 ASP H H 7.549 0.015 1
208 . 22 ASP N N 117.52 0.066 1
209 . 23 ILE C C 177.672 0 1
210 . 23 ILE CA C 65.612 0.161 1
211 . 23 ILE CB C 37.479 0.148 1
212 . 23 ILE CD1 C 13.07 0.093 1
213 . 23 ILE CG1 C 28.059 0.092 1
214 . 23 ILE CG2 C 19.551 0.143 1
215 . 23 ILE HA H 3.617 0.006 1
216 . 23 ILE HB H 1.414 0.01 1
217 . 23 ILE HD1 H 0.013 0.007 1
218 . 23 ILE HG12 H 1.522 0.009 2
219 . 23 ILE HG13 H 0.579 0.01 2
220 . 23 ILE HG2 H 0.727 0.007 1
221 . 23 ILE H H 7.584 0.022 1
222 . 23 ILE N N 120.121 0.145 1
223 . 24 PHE C C 176.104 0 1
224 . 24 PHE CA C 63.594 0.195 1
225 . 24 PHE CB C 39.473 0.172 1
226 . 24 PHE HA H 4.066 0.009 1
227 . 24 PHE HB2 H 3.409 0.005 2
228 . 24 PHE HB3 H 3.231 0.008 2
229 . 24 PHE HD1 H 6.953 0.009 1
230 . 24 PHE HD2 H 6.953 0.009 1
231 . 24 PHE HE1 H 6.716 0.022 1
232 . 24 PHE HE2 H 6.716 0.022 1
233 . 24 PHE H H 8.707 0.012 1
234 . 24 PHE HZ H 6.35 0.005 1
235 . 24 PHE N N 121.503 0.066 1
236 . 25 LEU C C 179.687 0 1
237 . 25 LEU CA C 57.671 0.201 1
238 . 25 LEU CB C 41.877 0.104 1
239 . 25 LEU CD1 C 22.281 0.128 1
240 . 25 LEU CD2 C 25.49 0.171 1
241 . 25 LEU CG C 26.106 0.091 1
242 . 25 LEU HA H 3.678 0.006 1
243 . 25 LEU HB2 H 1.736 0.006 2
244 . 25 LEU HB3 H 1.273 0.011 2
245 . 25 LEU HD1 H 0.786 0.003 2
246 . 25 LEU HD2 H 0.73 0.022 2
247 . 25 LEU HG H 1.318 0.013 1
248 . 25 LEU H H 8.343 0.01 1
249 . 25 LEU N N 116.876 0.088 1
250 . 26 GLU C C 178.027 0 1
251 . 26 GLU CA C 59.022 0.194 1
252 . 26 GLU CB C 30.135 0.312 1
253 . 26 GLU CG C 35.869 0 1
254 . 26 GLU HA H 4.078 0.005 1
255 . 26 GLU HB2 H 2.118 0.008 1
256 . 26 GLU HB3 H 2.118 0.008 1
257 . 26 GLU HG2 H 2.26 0.011 1
258 . 26 GLU HG3 H 2.26 0.011 1
259 . 26 GLU H H 7.494 0.016 1
260 . 26 GLU N N 118.422 0.085 1
261 . 27 MET C C 177.867 0 1
262 . 27 MET CA C 57.199 0.194 1
263 . 27 MET CB C 36.397 0.19 1
264 . 27 MET CE C 17.572 0.052 1
265 . 27 MET CG C 32.937 0.121 1
266 . 27 MET HA H 4.507 0.01 1
267 . 27 MET HB2 H 2.174 0.013 1
268 . 27 MET HB3 H 2.174 0.013 1
269 . 27 MET HE H 2.284 0.009 1
270 . 27 MET HG2 H 2.845 0.007 2
271 . 27 MET HG3 H 2.579 0.005 2
272 . 27 MET H H 8.185 0.014 1
273 . 27 MET N N 114.04 0.104 1
274 . 28 ALA C C 178.745 0 1
275 . 28 ALA CA C 56.633 0.255 1
276 . 28 ALA CB C 17.348 0.156 1
277 . 28 ALA HA H 3.121 0.008 1
278 . 28 ALA HB H 0.348 0.01 1
279 . 28 ALA H H 8.775 0.01 1
280 . 28 ALA N N 125.56 0.095 1
281 . 29 GLY C C 174.814 0 1
282 . 29 GLY CA C 46.585 0.202 1
283 . 29 GLY HA2 H 3.631 0.01 2
284 . 29 GLY HA3 H 3.519 0.006 2
285 . 29 GLY H H 8.553 0.019 1
286 . 29 GLY N N 101.762 3.123 1
287 . 30 GLU C C 175.773 0 1
288 . 30 GLU CA C 55.918 0.323 1
289 . 30 GLU CB C 31.308 0.033 1
290 . 30 GLU CG C 36.438 0.1 1
291 . 30 GLU HA H 4.308 0.013 1
292 . 30 GLU HB2 H 1.983 0.009 2
293 . 30 GLU HB3 H 1.683 0.005 2
294 . 30 GLU HG2 H 2.138 0.004 1
295 . 30 GLU HG3 H 2.138 0.004 1
296 . 30 GLU H H 7.061 0.028 1
297 . 30 GLU N N 116.158 0.072 1
298 . 31 ASN C C 172.859 0 1
299 . 31 ASN CA C 54.953 0.211 1
300 . 31 ASN CB C 41.273 0.108 1
301 . 31 ASN HA H 4.366 0.007 1
302 . 31 ASN HB2 H 0.604 0.008 2
303 . 31 ASN HB3 H 0.143 0.012 2
304 . 31 ASN H H 6.932 0.015 1
305 . 31 ASN N N 115.967 0.05 1
306 . 32 LEU C C 175.588 0 1
307 . 32 LEU CA C 53.665 0.197 1
308 . 32 LEU CB C 43.749 0.156 1
309 . 32 LEU CD1 C 26.991 0.169 1
310 . 32 LEU CG C 24.778 0.092 1
311 . 32 LEU HA H 4.585 0.006 1
312 . 32 LEU HB2 H 1.493 0.006 2
313 . 32 LEU HB3 H 1.383 0.01 2
314 . 32 LEU HD1 H 0.742 0.01 2
315 . 32 LEU HG H 1.402 0.007 1
316 . 32 LEU H H 7.49 0.016 1
317 . 32 LEU N N 119.248 0.088 1
318 . 33 ASP CA C 53.587 0.096 1
319 . 33 ASP CB C 42.599 0.295 1
320 . 33 ASP HA H 4.698 0.022 1
321 . 33 ASP HB2 H 2.818 0.016 2
322 . 33 ASP HB3 H 2.683 0.007 2
323 . 33 ASP H H 9.686 0.019 1
324 . 33 ASP N N 123.977 0.053 1
325 . 34 PRO C C 178.135 0 1
326 . 34 PRO CA C 66.154 0.13 1
327 . 34 PRO CB C 32.283 0.113 1
328 . 34 PRO CD C 51.052 0.062 1
329 . 34 PRO CG C 27.497 0 1
330 . 34 PRO HA H 4.148 0.003 1
331 . 34 PRO HB2 H 2.4 0.01 2
332 . 34 PRO HB3 H 1.959 0.007 2
333 . 34 PRO HD2 H 3.84 0.015 2
334 . 34 PRO HD3 H 3.757 0.007 2
335 . 34 PRO HG2 H 2.114 0 1
336 . 34 PRO HG3 H 2.114 0 1
337 . 35 ALA C C 180.492 0 1
338 . 35 ALA CA C 55.613 0.251 1
339 . 35 ALA CB C 18.813 0.212 1
340 . 35 ALA HA H 4.192 0.009 1
341 . 35 ALA HB H 1.46 0.007 1
342 . 35 ALA H H 9.251 0.009 1
343 . 35 ALA N N 120.662 0.093 1
344 . 36 ASP C C 177.576 0 1
345 . 36 ASP CA C 57.64 0.188 1
346 . 36 ASP CB C 42.069 0.138 1
347 . 36 ASP HA H 4.977 0.006 1
348 . 36 ASP HB2 H 2.851 0.011 2
349 . 36 ASP HB3 H 2.567 0.016 2
350 . 36 ASP H H 7.71 0.013 1
351 . 36 ASP N N 118.84 0.085 1
352 . 37 ILE C C 177.272 0 1
353 . 37 ILE CA C 64.205 0.149 1
354 . 37 ILE CB C 37.431 0.16 1
355 . 37 ILE CD1 C 12.327 0.107 1
356 . 37 ILE CG1 C 28.8 0.041 1
357 . 37 ILE CG2 C 17.566 0.16 1
358 . 37 ILE HA H 3.668 0.015 1
359 . 37 ILE HB H 1.889 0.007 1
360 . 37 ILE HD1 H 0.641 0.01 1
361 . 37 ILE HG12 H 0.913 0.007 2
362 . 37 ILE HG13 H 1.455 0.008 2
363 . 37 ILE HG2 H 0.903 0.01 1
364 . 37 ILE H H 7.766 0.018 1
365 . 37 ILE N N 121.879 0.059 1
366 . 38 LEU C C 178.295 0 1
367 . 38 LEU CA C 58.788 0.259 1
368 . 38 LEU CB C 41.812 0.08 1
369 . 38 LEU CD1 C 24.741 0.204 1
370 . 38 LEU CG C 26.777 0.081 1
371 . 38 LEU HA H 4.199 0.008 1
372 . 38 LEU HB2 H 1.771 0.002 2
373 . 38 LEU HB3 H 1.724 0 2
374 . 38 LEU HD1 H 0.989 0.014 2
375 . 38 LEU HG H 1.708 0.009 1
376 . 38 LEU H H 7.726 0.018 1
377 . 38 LEU N N 120.367 0.156 1
378 . 39 LEU C C 178.621 0 1
379 . 39 LEU CA C 58.819 0.183 1
380 . 39 LEU CB C 42.462 0.133 1
381 . 39 LEU CD1 C 24.723 0.125 1
382 . 39 LEU CD2 C 24.046 0 1
383 . 39 LEU CG C 27.332 0.134 1
384 . 39 LEU HA H 4.183 0.007 1
385 . 39 LEU HB2 H 2.068 0.005 1
386 . 39 LEU HB3 H 2.068 0.005 1
387 . 39 LEU HD1 H 1.062 0.009 2
388 . 39 LEU HD2 H 1.046 0.006 2
389 . 39 LEU HG H 1.889 0.008 1
390 . 39 LEU H H 7.55 0.013 1
391 . 39 LEU N N 119.089 0.027 1
392 . 40 PHE C C 177.015 0 1
393 . 40 PHE CA C 62.29 0.284 1
394 . 40 PHE CB C 38.983 0.141 1
395 . 40 PHE HA H 4.013 0.006 1
396 . 40 PHE HB2 H 3.244 0.006 2
397 . 40 PHE HB3 H 2.741 0.016 2
398 . 40 PHE HD1 H 6.807 0.004 1
399 . 40 PHE HD2 H 6.807 0.004 1
400 . 40 PHE HE1 H 6.693 0.004 1
401 . 40 PHE HE2 H 6.693 0.004 1
402 . 40 PHE H H 8.672 0.005 1
403 . 40 PHE HZ H 6.872 0.005 1
404 . 40 PHE N N 120.172 0.07 1
405 . 41 ASN C C 177.898 0 1
406 . 41 ASN CA C 56.417 0.221 1
407 . 41 ASN CB C 38.35 0.141 1
408 . 41 ASN HA H 4.392 0.018 1
409 . 41 ASN HB2 H 3.081 0.013 2
410 . 41 ASN HB3 H 2.844 0.01 2
411 . 41 ASN HD21 H 7.42 0.012 2
412 . 41 ASN HD22 H 6.947 0.03 2
413 . 41 ASN H H 8.846 0.011 1
414 . 41 ASN N N 118.67 0.078 1
415 . 41 ASN ND2 N 110.635 0.061 1
416 . 42 LEU C C 177.366 0 1
417 . 42 LEU CA C 57.298 0.238 1
418 . 42 LEU CB C 43.652 0.145 1
419 . 42 LEU CD1 C 22.951 0.184 1
420 . 42 LEU CD2 C 24.857 0.027 1
421 . 42 LEU CG C 26.764 0.155 1
422 . 42 LEU HA H 4.37 0.047 1
423 . 42 LEU HB2 H 1.995 0.014 2
424 . 42 LEU HB3 H 1.662 0.007 2
425 . 42 LEU HD1 H 0.938 0.006 2
426 . 42 LEU HD2 H 0.944 0.008 2
427 . 42 LEU HG H 1.91 0.005 1
428 . 42 LEU H H 8.497 0.015 1
429 . 42 LEU N N 118.974 0.08 1
430 . 43 GLN CA C 57.174 0.072 1
431 . 43 GLN CB C 34.348 0.578 1
432 . 43 GLN CG C 32.03 0.02 1
433 . 43 GLN HA H 4.729 0.015 1
434 . 43 GLN HB2 H 2.426 0.018 2
435 . 43 GLN HB3 H 2.346 0.01 2
436 . 43 GLN HE21 H 7.162 0.005 2
437 . 43 GLN HE22 H 7.002 0.014 2
438 . 43 GLN HG2 H 2.291 0.007 2
439 . 43 GLN HG3 H 2.025 0.009 2
440 . 43 GLN H H 8.27 0.014 1
441 . 43 GLN N N 114.468 0.147 1
442 . 43 GLN NE2 N 111.899 0.037 1
443 . 44 PHE C C 177.298 0 1
444 . 44 PHE CA C 62.82 0.114 1
445 . 44 PHE CB C 39.385 0.093 1
446 . 44 PHE HA H 3.673 0.007 1
447 . 44 PHE HB2 H 2.511 0.025 2
448 . 44 PHE HB3 H 2.765 0.015 2
449 . 44 PHE HD1 H 7.009 0.01 1
450 . 44 PHE HD2 H 7.009 0.01 1
451 . 44 PHE HE1 H 7.334 0.009 1
452 . 44 PHE HE2 H 7.334 0.009 1
453 . 44 PHE H H 8.666 0.024 1
454 . 44 PHE HZ H 6.965 0.004 1
455 . 44 PHE N N 123.388 0.175 1
456 . 45 GLU CA C 59.691 0.159 1
457 . 45 GLU CB C 29.156 0.226 1
458 . 45 GLU CG C 36.499 0.095 1
459 . 45 GLU HA H 3.941 0.038 1
460 . 45 GLU HB2 H 2.015 0.011 1
461 . 45 GLU HB3 H 2.015 0.011 1
462 . 45 GLU HG3 H 2.278 0.007 1
463 . 45 GLU HG2 H 2.321 0.022 2
464 . 45 GLU H H 8.666 0.012 1
465 . 45 GLU N N 118.12 0.108 1
466 . 46 GLU C C 179.372 0 1
467 . 46 GLU CA C 57.978 0.281 1
468 . 46 GLU CB C 30.276 0.962 1
469 . 46 GLU CG C 36.598 0.203 1
470 . 46 GLU HA H 4.261 0.007 1
471 . 46 GLU HB2 H 2.04 0.013 1
472 . 46 GLU HB3 H 2.04 0.013 1
473 . 46 GLU HG2 H 2.479 0.016 2
474 . 46 GLU HG3 H 2.321 0.013 2
475 . 46 GLU H H 7.609 0.018 1
476 . 46 GLU N N 116.419 0.138 1
477 . 47 ARG C C 173.931 0 1
478 . 47 ARG CA C 55.418 0.281 1
479 . 47 ARG CB C 31.356 0.156 1
480 . 47 ARG CD C 43.717 0.086 1
481 . 47 ARG CG C 27.258 0.183 1
482 . 47 ARG HA H 4.744 0.008 1
483 . 47 ARG HB2 H 2.024 0.004 2
484 . 47 ARG HB3 H 1.917 0.007 2
485 . 47 ARG HD2 H 3.278 0.016 1
486 . 47 ARG HD3 H 3.278 0.016 1
487 . 47 ARG HE H 7.22 0.002 1
488 . 47 ARG HG2 H 1.649 0.014 1
489 . 47 ARG HG3 H 1.649 0.014 1
490 . 47 ARG H H 8.316 0.017 1
491 . 47 ARG N N 114.485 0.061 1
492 . 48 GLY C C 173.189 0 1
493 . 48 GLY CA C 45.356 0.22 1
494 . 48 GLY HA2 H 2.626 0.017 2
495 . 48 GLY HA3 H 4.185 0.02 2
496 . 48 GLY H H 7.896 0.019 1
497 . 48 GLY N N 109.926 0.074 1
498 . 49 GLY CA C 45.295 0.249 1
499 . 49 GLY HA2 H 4.311 0.011 2
500 . 49 GLY HA3 H 3.573 0.011 2
501 . 49 GLY H H 8.75 0.013 1
502 . 49 GLY N N 109.043 0.08 1
503 . 50 VAL C C 174.65 0 1
504 . 50 VAL CA C 61.733 0.248 1
505 . 50 VAL CB C 33.582 0.197 1
506 . 50 VAL CG1 C 21.626 0.125 1
507 . 50 VAL HA H 5.151 0.01 1
508 . 50 VAL HB H 2.003 0.011 1
509 . 50 VAL HG1 H 0.954 0.014 2
510 . 50 VAL H H 7.896 0.023 1
511 . 50 VAL N N 120.962 0.149 1
512 . 51 GLU C C 173.53 0 1
513 . 51 GLU CA C 54.986 0.124 1
514 . 51 GLU CB C 33.897 0.041 1
515 . 51 GLU CG C 35.245 0.061 1
516 . 51 GLU HA H 4.837 0.025 1
517 . 51 GLU HB2 H 1.883 0.009 2
518 . 51 GLU HB3 H 1.666 0.011 2
519 . 51 GLU HG2 H 2.101 0.03 2
520 . 51 GLU HG3 H 2.033 0.018 2
521 . 51 GLU H H 9.274 0.012 1
522 . 51 GLU N N 125.271 0.178 1
523 . 52 PHE C C 174.015 0 1
524 . 52 PHE CA C 57.758 0.193 1
525 . 52 PHE CB C 40.691 0.176 1
526 . 52 PHE HA H 4.901 0.009 1
527 . 52 PHE HB2 H 3.156 0.008 2
528 . 52 PHE HB3 H 2.852 0.011 2
529 . 52 PHE HD1 H 7.077 0.006 1
530 . 52 PHE HD2 H 7.077 0.006 1
531 . 52 PHE HE1 H 7.224 0.003 1
532 . 52 PHE HE2 H 7.224 0.003 1
533 . 52 PHE H H 8.763 0.008 1
534 . 52 PHE HZ H 7.405 0.009 1
535 . 52 PHE N N 127.409 0.098 1
536 . 53 VAL C C 173.439 0 1
537 . 53 VAL CA C 59.007 0.235 1
538 . 53 VAL CB C 35.082 0.116 1
539 . 53 VAL CG1 C 20.736 0.135 1
540 . 53 VAL CG2 C 18.03 0.103 1
541 . 53 VAL HA H 4.324 0.005 1
542 . 53 VAL HB H 1.556 0.007 1
543 . 53 VAL HG1 H -0.075 0.009 2
544 . 53 VAL HG2 H -0.108 0.01 2
545 . 53 VAL H H 7.956 0.018 1
546 . 53 VAL N N 124.572 0.102 1
547 . 54 GLU C C 175.749 0 1
548 . 54 GLU CA C 56.998 0.152 1
549 . 54 GLU CB C 29.818 0.105 1
550 . 54 GLU CG C 36.299 0 1
551 . 54 GLU HA H 4.048 0.005 1
552 . 54 GLU HB2 H 1.924 0.006 2
553 . 54 GLU HB3 H 1.822 0.008 2
554 . 54 GLU HG2 H 2.289 0.007 1
555 . 54 GLU HG3 H 2.289 0.007 1
556 . 54 GLU H H 7.887 0.005 1
557 . 54 GLU N N 120.15 0.087 1
558 . 55 THR C C 174.548 0 1
559 . 55 THR CA C 63.067 0.293 1
560 . 55 THR CB C 69.018 0.306 1
561 . 55 THR CG2 C 22.875 0.104 1
562 . 55 THR HA H 4.575 0.012 1
563 . 55 THR HB H 4.186 0.009 1
564 . 55 THR HG2 H 1.548 0.01 1
565 . 55 THR H H 8.366 0.02 1
566 . 55 THR N N 122.406 0.086 1
567 . 56 ALA C C 177.179 0 1
568 . 56 ALA CA C 52.943 0.216 1
569 . 56 ALA CB C 20.786 0.141 1
570 . 56 ALA HA H 4.352 0.004 1
571 . 56 ALA HB H 1.681 0.007 1
572 . 56 ALA H H 9.581 0.012 1
573 . 56 ALA N N 133.582 2.943 1
574 . 57 ASP C C 177.329 0 1
575 . 57 ASP CA C 54.529 0.253 1
576 . 57 ASP CB C 42.034 0.133 1
577 . 57 ASP HA H 4.765 0.012 1
578 . 57 ASP HB2 H 2.93 0.004 2
579 . 57 ASP HB3 H 2.739 0.006 2
580 . 57 ASP H H 8.174 0.013 1
581 . 57 ASP N N 115.954 0.097 1
582 . 58 ASP C C 177.275 0 1
583 . 58 ASP CA C 53.41 0.373 1
584 . 58 ASP CB C 40.206 0.382 1
585 . 58 ASP HA H 4.892 0.004 1
586 . 58 ASP HB2 H 2.905 0.003 2
587 . 58 ASP HB3 H 2.445 0.006 2
588 . 58 ASP H H 8.028 0.012 1
589 . 58 ASP N N 118.522 0.043 1
590 . 59 TRP C C 177.986 0 1
591 . 59 TRP CA C 61.741 0.266 1
592 . 59 TRP CB C 28.823 0.18 1
593 . 59 TRP HA H 4.056 0.015 1
594 . 59 TRP HB2 H 3.145 0.01 2
595 . 59 TRP HB3 H 2.925 0.008 2
596 . 59 TRP HD1 H 7.295 0.017 1
597 . 59 TRP HE1 H 10.91 0.01 1
598 . 59 TRP HE3 H 7.338 0.006 1
599 . 59 TRP HH2 H 6.799 0.008 1
600 . 59 TRP H H 8.389 0.026 1
601 . 59 TRP HZ2 H 7.202 0.007 1
602 . 59 TRP HZ3 H 6.715 0.009 1
603 . 59 TRP N N 120.143 0.071 1
604 . 59 TRP NE1 N 133.513 0.029 1
605 . 60 GLU C C 178.61 0 1
606 . 60 GLU CA C 59.859 0.241 1
607 . 60 GLU CB C 29.627 0.076 1
608 . 60 GLU CG C 35.725 0.108 1
609 . 60 GLU HA H 4.025 0.007 1
610 . 60 GLU HB2 H 1.923 0.005 1
611 . 60 GLU HB3 H 1.923 0.005 1
612 . 60 GLU HG2 H 2.045 0.017 2
613 . 60 GLU HG3 H 1.925 0.01 2
614 . 60 GLU H H 8.952 0.008 1
615 . 60 GLU N N 121.488 0.047 1
616 . 61 GLU C C 177.015 0 1
617 . 61 GLU CA C 58.75 0.221 1
618 . 61 GLU CB C 29.739 0.186 1
619 . 61 GLU CG C 36.24 0 1
620 . 61 GLU HA H 3.973 0.012 1
621 . 61 GLU HB2 H 2.019 0.011 1
622 . 61 GLU HB3 H 2.019 0.011 1
623 . 61 GLU HG2 H 2.269 0 1
624 . 61 GLU HG3 H 2.269 0 1
625 . 61 GLU H H 7.86 0.006 1
626 . 61 GLU N N 118.072 0.053 1
627 . 62 GLU C C 177.698 0 1
628 . 62 GLU CA C 58.14 0.23 1
629 . 62 GLU CB C 31.262 0.069 1
630 . 62 GLU CG C 35.248 0.214 1
631 . 62 GLU HA H 4.34 0.005 1
632 . 62 GLU HB2 H 1.888 0.002 1
633 . 62 GLU HB3 H 1.888 0.002 1
634 . 62 GLU HG2 H 2.091 0.012 2
635 . 62 GLU HG3 H 2.015 0.023 2
636 . 62 GLU H H 7.567 0.02 1
637 . 62 GLU N N 116.634 0.15 1
638 . 63 ILE C C 177.029 0 1
639 . 63 ILE CA C 61.608 0.175 1
640 . 63 ILE CB C 39.929 0.118 1
641 . 63 ILE CD1 C 13.092 0.184 1
642 . 63 ILE CG1 C 26.675 0.123 1
643 . 63 ILE CG2 C 17.99 0.094 1
644 . 63 ILE HA H 4.596 0.006 1
645 . 63 ILE HB H 2.06 0.013 1
646 . 63 ILE HD1 H 0.268 0.01 1
647 . 63 ILE HG12 H 1.106 0.01 2
648 . 63 ILE HG13 H 1.443 0.003 2
649 . 63 ILE HG2 H 0.9 0.003 1
650 . 63 ILE H H 8.236 0.011 1
651 . 63 ILE N N 110.206 0.181 1
652 . 64 GLY C C 173.001 0 1
653 . 64 GLY CA C 46.601 0.22 1
654 . 64 GLY HA2 H 4.074 0.01 2
655 . 64 GLY HA3 H 3.878 0.012 2
656 . 64 GLY H H 8.2 0.011 1
657 . 64 GLY N N 110.553 0.092 1
658 . 65 VAL C C 172.685 0 1
659 . 65 VAL CA C 59.824 0.237 1
660 . 65 VAL CB C 35.232 0.109 1
661 . 65 VAL CG1 C 19.575 0.087 1
662 . 65 VAL CG2 C 21.4 0.183 1
663 . 65 VAL HA H 4.275 0.007 1
664 . 65 VAL HB H 1.678 0.006 1
665 . 65 VAL HG1 H 0.616 0.005 2
666 . 65 VAL HG2 H 0.713 0.023 2
667 . 65 VAL H H 6.826 0.013 1
668 . 65 VAL N N 116.011 0.075 1
669 . 66 LEU C C 175.771 0 1
670 . 66 LEU CA C 55.79 0.206 1
671 . 66 LEU CB C 41.655 0.063 1
672 . 66 LEU CD1 C 24.512 0.053 1
673 . 66 LEU CG C 27.131 0 1
674 . 66 LEU HA H 4.112 0.006 1
675 . 66 LEU HB2 H 1.584 0.014 1
676 . 66 LEU HB3 H 1.509 0.006 1
677 . 66 LEU HD1 H 0.862 0.013 1
678 . 66 LEU H H 8.02 0.009 1
679 . 66 LEU N N 124.123 0.055 1
680 . 67 ILE C C 174.698 0 1
681 . 67 ILE CA C 57.767 0.275 1
682 . 67 ILE CB C 39.664 0.105 1
683 . 67 ILE CD1 C 10.797 0.199 1
684 . 67 ILE CG1 C 25.046 0.134 1
685 . 67 ILE CG2 C 17.59 0.181 1
686 . 67 ILE HA H 4.24 0.005 1
687 . 67 ILE HB H 1.832 0.004 1
688 . 67 ILE HD1 H -0.077 0.008 1
689 . 67 ILE HG12 H 1.071 0.008 2
690 . 67 ILE HG13 H 0.723 0.01 2
691 . 67 ILE HG2 H 0.309 0.008 1
692 . 67 ILE H H 7.932 0.017 1
693 . 67 ILE N N 125.621 0.09 1
694 . 68 ASP CA C 50.6 0.323 1
695 . 68 ASP CB C 41.941 0 1
696 . 68 ASP HA H 5.08 0.004 1
697 . 68 ASP HB2 H 3.006 0.009 2
698 . 68 ASP HB3 H 2.645 0.008 2
699 . 68 ASP H H 8.784 0.015 1
700 . 68 ASP N N 129.042 0.083 1
701 . 69 PRO C C 177.505 0 1
702 . 69 PRO CA C 64.965 0.185 1
703 . 69 PRO CB C 32.725 0.151 1
704 . 69 PRO CD C 51.714 0.076 1
705 . 69 PRO CG C 27.465 0.068 1
706 . 69 PRO HA H 4.271 0.009 1
707 . 69 PRO HB2 H 2.096 0.008 2
708 . 69 PRO HB3 H 2.323 0.016 2
709 . 69 PRO HD2 H 4.253 0.016 2
710 . 69 PRO HD3 H 4.125 0.005 2
711 . 69 PRO HG2 H 2.212 0.009 2
712 . 69 PRO HG3 H 2.08 0.004 2
713 . 70 GLU C C 177.431 0 1
714 . 70 GLU CA C 57.676 0.314 1
715 . 70 GLU CB C 30.2 0.09 1
716 . 70 GLU CG C 36.561 0.113 1
717 . 70 GLU HA H 4.253 0.013 1
718 . 70 GLU HB2 H 2.158 0.014 2
719 . 70 GLU HB3 H 2.051 0.014 2
720 . 70 GLU HG2 H 2.461 0.012 1
721 . 70 GLU HG3 H 2.461 0.012 1
722 . 70 GLU H H 8.354 0.02 1
723 . 70 GLU N N 114.32 0.128 1
724 . 71 GLU C C 175.831 0 1
725 . 71 GLU CA C 57.227 0.339 1
726 . 71 GLU CB C 31.455 0.151 1
727 . 71 GLU CG C 37.338 0.059 1
728 . 71 GLU HA H 4.357 0.026 1
729 . 71 GLU HB2 H 2.002 0.008 2
730 . 71 GLU HB3 H 2.225 0.005 2
731 . 71 GLU HG2 H 2.353 0.013 2
732 . 71 GLU HG3 H 2.101 0.008 2
733 . 71 GLU H H 8.297 0.013 1
734 . 71 GLU N N 114.615 0.09 1
735 . 72 TYR C C 172.892 0 1
736 . 72 TYR CA C 57.26 0.372 1
737 . 72 TYR CB C 44.088 0.122 1
738 . 72 TYR HA H 4.518 0.012 1
739 . 72 TYR HB2 H 2.592 0.005 2
740 . 72 TYR HB3 H 2.233 0.008 2
741 . 72 TYR HD1 H 6.845 0.013 1
742 . 72 TYR HD2 H 6.845 0.013 1
743 . 72 TYR HE1 H 6.782 0.012 1
744 . 72 TYR HE2 H 6.782 0.012 1
745 . 72 TYR H H 7.44 0.018 1
746 . 72 TYR N N 118.151 0.062 1
747 . 73 ALA C C 174.457 0 1
748 . 73 ALA CA C 50.025 0.215 1
749 . 73 ALA CB C 21.984 0.233 1
750 . 73 ALA HA H 4.749 0.01 1
751 . 73 ALA HB H 1.296 0.005 1
752 . 73 ALA H H 8.862 0.016 1
753 . 73 ALA N N 124.562 0.07 1
754 . 74 GLU C C 173.779 0 1
755 . 74 GLU CA C 55.07 0.197 1
756 . 74 GLU CB C 32.528 0.145 1
757 . 74 GLU CG C 37.596 0.065 1
758 . 74 GLU HA H 5.732 0.006 1
759 . 74 GLU HB2 H 2.08 0.009 2
760 . 74 GLU HB3 H 1.756 0.008 2
761 . 74 GLU HG2 H 2.578 0.006 2
762 . 74 GLU HG3 H 2.197 0.007 2
763 . 74 GLU H H 8.311 0.008 1
764 . 74 GLU N N 125.518 0.087 1
765 . 75 VAL C C 174.829 0 1
766 . 75 VAL CA C 59.801 0.328 1
767 . 75 VAL CB C 37.397 0.124 1
768 . 75 VAL CG1 C 21.546 0.108 1
769 . 75 VAL CG2 C 24.066 0.124 1
770 . 75 VAL HA H 5.163 0.008 1
771 . 75 VAL HB H 1.657 0.014 1
772 . 75 VAL HG1 H 0.821 0.008 2
773 . 75 VAL HG2 H 0.85 0.007 2
774 . 75 VAL H H 8.811 0.017 1
775 . 75 VAL N N 123.044 0.046 1
776 . 76 TRP C C 174.856 0 1
777 . 76 TRP CA C 54.392 0.207 1
778 . 76 TRP CB C 33.679 0.25 1
779 . 76 TRP HA H 5.997 0.006 1
780 . 76 TRP HB2 H 3.314 0.006 1
781 . 76 TRP HB3 H 3.314 0.006 1
782 . 76 TRP HD1 H 7.104 0.011 1
783 . 76 TRP HE1 H 10.124 0 1
784 . 76 TRP HE3 H 7.654 0.005 1
785 . 76 TRP HH2 H 7.207 0.011 1
786 . 76 TRP H H 9.63 0.014 1
787 . 76 TRP HZ2 H 7.494 0.004 1
788 . 76 TRP HZ3 H 7.122 0.004 1
789 . 76 TRP N N 128.749 0.079 1
790 . 76 TRP NE1 N 129.702 0 1
791 . 77 VAL C C 175.818 0 1
792 . 77 VAL CA C 61.147 0.336 1
793 . 77 VAL CB C 34.712 0.089 1
794 . 77 VAL CG1 C 20.756 0.155 1
795 . 77 VAL CG2 C 21.05 0.094 1
796 . 77 VAL HA H 5.042 0.01 1
797 . 77 VAL HB H 1.845 0.008 1
798 . 77 VAL HG1 H 0.288 0.02 2
799 . 77 VAL HG2 H 0.968 0.009 2
800 . 77 VAL H H 9.063 0.009 1
801 . 77 VAL N N 121.561 0.052 1
802 . 78 GLY C C 169.705 0 1
803 . 78 GLY CA C 48.005 0.152 1
804 . 78 GLY HA2 H 4.755 0.006 2
805 . 78 GLY HA3 H 4.314 0.014 2
806 . 78 GLY H H 9.104 0.011 1
807 . 78 GLY N N 115.46 0.098 1
808 . 79 LEU C C 175.482 0 1
809 . 79 LEU CA C 53.175 0.323 1
810 . 79 LEU CB C 43.974 0.112 1
811 . 79 LEU CD1 C 23.519 0.095 1
812 . 79 LEU CD2 C 26.763 0.038 1
813 . 79 LEU CG C 26.756 0.031 1
814 . 79 LEU HA H 5.114 0.01 1
815 . 79 LEU HB2 H 1.846 0.016 2
816 . 79 LEU HB3 H 1.357 0.008 2
817 . 79 LEU HD1 H 0.818 0.007 2
818 . 79 LEU HD2 H 1.02 0.008 2
819 . 79 LEU HG H 1.711 0.004 1
820 . 79 LEU H H 8.697 0.009 1
821 . 79 LEU N N 118.87 0.11 1
822 . 80 VAL C C 176.429 0 1
823 . 80 VAL CA C 60.669 0.185 1
824 . 80 VAL CB C 34.028 0.098 1
825 . 80 VAL CG1 C 20.873 0.1 1
826 . 80 VAL CG2 C 19.666 0.054 1
827 . 80 VAL HA H 4.791 0.015 1
828 . 80 VAL HB H 1.848 0.003 1
829 . 80 VAL HG1 H 0.785 0.006 2
830 . 80 VAL HG2 H 0.797 0.01 2
831 . 80 VAL H H 8.801 0.017 1
832 . 80 VAL N N 117.673 0.075 1
833 . 81 ASN C C 177.144 0 1
834 . 81 ASN CA C 51.376 0.287 1
835 . 81 ASN CB C 39.214 0.211 1
836 . 81 ASN HA H 4.853 0.007 1
837 . 81 ASN HB2 H 3.488 0.005 2
838 . 81 ASN HB3 H 3.163 0.007 2
839 . 81 ASN HD21 H 7.594 0.008 2
840 . 81 ASN HD22 H 7.475 0.007 2
841 . 81 ASN H H 8.686 0.012 1
842 . 81 ASN N N 124.431 0.24 1
843 . 81 ASN ND2 N 112.665 0 1
844 . 82 GLU C C 176.518 0 1
845 . 82 GLU CA C 59.231 0.224 1
846 . 82 GLU CB C 29.325 0.122 1
847 . 82 GLU CG C 36.563 0.052 1
848 . 82 GLU HA H 4.155 0.012 1
849 . 82 GLU HB2 H 2.111 0.028 2
850 . 82 GLU HB3 H 2.039 0.003 2
851 . 82 GLU HG2 H 2.356 0.008 1
852 . 82 GLU HG3 H 2.356 0.008 1
853 . 82 GLU H H 8.838 0.012 1
854 . 82 GLU N N 117.236 0.076 1
855 . 83 GLN C C 174.26 0 1
856 . 83 GLN CA C 55.791 0.159 1
857 . 83 GLN CB C 28.104 0.237 1
858 . 83 GLN CG C 34.651 0.033 1
859 . 83 GLN HA H 4.443 0.005 1
860 . 83 GLN HB2 H 2.321 0.016 2
861 . 83 GLN HB3 H 1.932 0.01 2
862 . 83 GLN HE21 H 7.513 0.002 2
863 . 83 GLN HE22 H 6.78 0 2
864 . 83 GLN HG2 H 2.336 0.013 2
865 . 83 GLN HG3 H 2.263 0.005 2
866 . 83 GLN H H 7.881 0.016 1
867 . 83 GLN N N 118.387 0.079 1
868 . 83 GLN NE2 N 112.211 0.013 1
869 . 84 ASP C C 177.964 0 1
870 . 84 ASP CA C 56.387 0.18 1
871 . 84 ASP CB C 39.567 0.045 1
872 . 84 ASP HA H 4.149 0.008 1
873 . 84 ASP HB2 H 2.99 0.006 2
874 . 84 ASP HB3 H 2.768 0.011 2
875 . 84 ASP H H 8.192 0.015 1
876 . 84 ASP N N 114.833 0.11 1
877 . 85 GLU C C 175.36 0 1
878 . 85 GLU CA C 54.445 0.188 1
879 . 85 GLU CB C 31.443 0.16 1
880 . 85 GLU CG C 35.73 0.1 1
881 . 85 GLU HA H 4.478 0.008 1
882 . 85 GLU HB2 H 1.886 0.012 1
883 . 85 GLU HB3 H 1.886 0.012 1
884 . 85 GLU HG2 H 2.186 0.01 2
885 . 85 GLU HG3 H 2.069 0.002 2
886 . 85 GLU H H 7.645 0.009 1
887 . 85 GLU N N 117.784 0.122 1
888 . 86 MET C C 174.187 0 1
889 . 86 MET CA C 56.277 0.227 1
890 . 86 MET CB C 32.129 0.143 1
891 . 86 MET CE C 17.451 0.016 1
892 . 86 MET CG C 32.693 0 1
893 . 86 MET HA H 4.71 0.015 1
894 . 86 MET HB2 H 1.995 0.008 1
895 . 86 MET HB3 H 1.995 0.008 1
896 . 86 MET HE H 1.919 0.006 1
897 . 86 MET HG2 H 2.272 0.024 1
898 . 86 MET HG3 H 2.272 0.024 1
899 . 86 MET H H 9.118 0.014 1
900 . 86 MET N N 125.552 0.075 1
901 . 87 ASP C C 175.31 0 1
902 . 87 ASP CA C 54.176 0.209 1
903 . 87 ASP CB C 42.034 0.097 1
904 . 87 ASP HA H 4.643 0.002 1
905 . 87 ASP HB2 H 2.799 0.005 2
906 . 87 ASP HB3 H 2.44 0.01 2
907 . 87 ASP H H 8.562 0.016 1
908 . 87 ASP N N 127.608 0.043 1
909 . 88 ASP C C 173.863 0 1
910 . 88 ASP CA C 53.701 0.255 1
911 . 88 ASP CB C 42.028 0.171 1
912 . 88 ASP HA H 4.742 0.009 1
913 . 88 ASP HB2 H 2.289 0.012 2
914 . 88 ASP HB3 H 2.608 0.014 2
915 . 88 ASP H H 7.423 0.021 1
916 . 88 ASP N N 121.308 0.049 1
917 . 89 VAL C C 175.849 0 1
918 . 89 VAL CA C 62.955 0.287 1
919 . 89 VAL CB C 32.695 0.06 1
920 . 89 VAL CG1 C 22.015 0.097 1
921 . 89 VAL CG2 C 22.002 0.116 1
922 . 89 VAL HA H 3.989 0.008 1
923 . 89 VAL HB H 1.703 0.008 1
924 . 89 VAL HG1 H 0.638 0.011 2
925 . 89 VAL HG2 H 0.453 0.014 2
926 . 89 VAL H H 8.18 0.01 1
927 . 89 VAL N N 124.684 0.124 1
928 . 90 PHE C C 174.876 0 1
929 . 90 PHE CA C 59.636 0.219 1
930 . 90 PHE CB C 40.721 0.246 1
931 . 90 PHE HA H 4.711 0.011 1
932 . 90 PHE HB2 H 3.458 0.01 2
933 . 90 PHE HB3 H 3.035 0.011 2
934 . 90 PHE HD1 H 7.297 0.014 1
935 . 90 PHE HD2 H 7.297 0.014 1
936 . 90 PHE HE1 H 7.607 0.008 1
937 . 90 PHE HE2 H 7.607 0.008 1
938 . 90 PHE H H 9.523 0.011 1
939 . 90 PHE HZ H 7.353 0.009 1
940 . 90 PHE N N 127.789 0.079 1
941 . 91 ALA C C 174.06 0 1
942 . 91 ALA CA C 52.081 0.252 1
943 . 91 ALA CB C 24.059 0.126 1
944 . 91 ALA HA H 4.816 0.005 1
945 . 91 ALA HB H 0.902 0.009 1
946 . 91 ALA H H 8.025 0.012 1
947 . 91 ALA N N 117.806 0.052 1
948 . 92 LYS C C 173.446 0 1
949 . 92 LYS CA C 55.22 0.228 1
950 . 92 LYS CB C 36.398 0.082 1
951 . 92 LYS CD C 30.572 0.079 1
952 . 92 LYS CE C 41.749 0.267 1
953 . 92 LYS CG C 24.819 0 1
954 . 92 LYS HA H 5.132 0.009 1
955 . 92 LYS HB2 H 1.571 0.009 1
956 . 92 LYS HB3 H 1.571 0.009 1
957 . 92 LYS HD2 H 1.278 0.009 2
958 . 92 LYS HD3 H 1.152 0.031 2
959 . 92 LYS HE2 H 2.053 0.008 2
960 . 92 LYS HE3 H 1.028 0.037 2
961 . 92 LYS HG2 H 1.047 0.01 1
962 . 92 LYS HG3 H 1.047 0.01 1
963 . 92 LYS H H 7.973 0.021 1
964 . 92 LYS N N 118.684 0.341 1
965 . 93 PHE C C 174.38 0 1
966 . 93 PHE CA C 57.391 0.28 1
967 . 93 PHE CB C 43.203 0.232 1
968 . 93 PHE HA H 5.21 0.013 1
969 . 93 PHE HB2 H 3.059 0.01 2
970 . 93 PHE HB3 H 2.75 0.013 2
971 . 93 PHE HD1 H 7.027 0.011 1
972 . 93 PHE HD2 H 7.027 0.011 1
973 . 93 PHE HE1 H 6.865 0.003 1
974 . 93 PHE HE2 H 6.865 0.003 1
975 . 93 PHE H H 9.858 0.012 1
976 . 93 PHE HZ H 7 0.011 1
977 . 93 PHE N N 119.801 0.083 1
978 . 94 LEU C C 176.532 0 1
979 . 94 LEU CA C 53.333 0.194 1
980 . 94 LEU CB C 44.445 0.094 1
981 . 94 LEU CD1 C 24.816 0.026 1
982 . 94 LEU CD2 C 23.454 0.025 1
983 . 94 LEU CG C 25.359 0.182 1
984 . 94 LEU HA H 5.333 0.01 1
985 . 94 LEU HB2 H 0.781 0.019 2
986 . 94 LEU HB3 H 0.691 0.021 2
987 . 94 LEU HD1 H -0.698 0.008 2
988 . 94 LEU HD2 H -0.054 0.012 2
989 . 94 LEU HG H 0.146 0.008 1
990 . 94 LEU H H 8.811 0.013 1
991 . 94 LEU N N 120.456 0.11 1
992 . 95 ILE C C 175.652 0 1
993 . 95 ILE CA C 59.748 0.286 1
994 . 95 ILE CB C 42.275 0.135 1
995 . 95 ILE CD1 C 14.238 0.142 1
996 . 95 ILE CG1 C 27.384 0.124 1
997 . 95 ILE CG2 C 17.93 0.104 1
998 . 95 ILE HA H 4.761 0.01 1
999 . 95 ILE HB H 1.543 0.011 1
1000 . 95 ILE HD1 H 0.765 0.009 1
1001 . 95 ILE HG12 H 1.586 0.004 2
1002 . 95 ILE HG13 H 1.068 0.011 2
1003 . 95 ILE HG2 H 0.817 0.01 1
1004 . 95 ILE H H 9.31 0.011 1
1005 . 95 ILE N N 122.536 0.122 1
1006 . 96 SER C C 173.908 0 1
1007 . 96 SER CA C 59.154 0.343 1
1008 . 96 SER CB C 63.514 0.257 1
1009 . 96 SER HA H 3.812 0.009 1
1010 . 96 SER HB2 H 4.038 0.011 2
1011 . 96 SER HB3 H 3.768 0.002 2
1012 . 96 SER H H 9.046 0.009 1
1013 . 96 SER N N 123.85 0.118 1
1014 . 97 HIS C C 178.211 0 1
1015 . 97 HIS CA C 59.76 0.231 1
1016 . 97 HIS CB C 31.444 0.12 1
1017 . 97 HIS HA H 4.36 0.006 1
1018 . 97 HIS HB2 H 2.732 0.021 2
1019 . 97 HIS HB3 H 3.213 0.007 2
1020 . 97 HIS HD2 H 6.997 0.013 1
1021 . 97 HIS HE1 H 7.873 0.004 1
1022 . 97 HIS H H 7.77 0.017 1
1023 . 97 HIS N N 122.872 0.069 1
1024 . 98 ARG CA C 56.96 0.341 1
1025 . 98 ARG CB C 30.156 0.128 1
1026 . 98 ARG CD C 43.744 0 1
1027 . 98 ARG CG C 27.552 0.108 1
1028 . 98 ARG HA H 4.066 0.013 1
1029 . 98 ARG HB2 H 1.799 0.006 2
1030 . 98 ARG HB3 H 1.651 0.004 2
1031 . 98 ARG HD2 H 3.221 0.004 1
1032 . 98 ARG HE H 6.936 0.005 1
1033 . 98 ARG HG2 H 1.647 0.006 1
1034 . 98 ARG HG3 H 1.647 0.006 1
1035 . 98 ARG H H 8.488 0.011 1
1036 . 98 ARG N N 118.735 0.098 1
1037 . 99 GLU C C 177.024 0 1
1038 . 99 GLU CA C 58.264 0.101 1
1039 . 99 GLU CB C 31.688 0.218 1
1040 . 99 GLU CG C 36.646 0 1
1041 . 99 GLU HA H 3.94 0.011 1
1042 . 99 GLU HB2 H 1.991 0.016 1
1043 . 99 GLU HB3 H 1.991 0.016 1
1044 . 99 GLU HG2 H 2.235 0.013 1
1045 . 99 GLU HG3 H 2.235 0.013 1
1046 . 99 GLU H H 8.34 0.006 1
1047 . 99 GLU N N 124.887 0.222 1
1048 . 100 GLU C C 175.653 0 1
1049 . 100 GLU CA C 57.399 0.281 1
1050 . 100 GLU CB C 29.294 0.036 1
1051 . 100 GLU CG C 36.01 0 1
1052 . 100 GLU HA H 4.069 0.01 1
1053 . 100 GLU HB2 H 1.899 0.004 2
1054 . 100 GLU HB3 H 1.781 0.021 2
1055 . 100 GLU HG2 H 2.242 0.009 1
1056 . 100 GLU HG3 H 2.242 0.009 1
1057 . 100 GLU H H 8.272 0.007 1
1058 . 100 GLU N N 121.461 0.063 1
1059 . 101 ASP C C 175.128 0 1
1060 . 101 ASP CA C 55.031 0.279 1
1061 . 101 ASP CB C 40.114 0.058 1
1062 . 101 ASP HA H 4.284 0.007 1
1063 . 101 ASP HB2 H 2.751 0.014 2
1064 . 101 ASP HB3 H 2.609 0.002 2
1065 . 101 ASP H H 8.877 0.023 1
1066 . 101 ASP N N 123.192 0.093 1
1067 . 102 ARG C C 175.28 0 1
1068 . 102 ARG CA C 57.653 0.172 1
1069 . 102 ARG CB C 30.105 0.237 1
1070 . 102 ARG CD C 43.736 0.179 1
1071 . 102 ARG CG C 26.181 0.327 1
1072 . 102 ARG HA H 3.747 0.012 1
1073 . 102 ARG HB2 H 2.201 0.032 2
1074 . 102 ARG HB3 H 1.583 0.03 2
1075 . 102 ARG HD2 H 3.172 0.013 2
1076 . 102 ARG HD3 H 3.048 0.009 2
1077 . 102 ARG HE H 6.644 0.002 1
1078 . 102 ARG HG2 H 1.739 0.017 2
1079 . 102 ARG HG3 H 1.243 0.04 2
1080 . 102 ARG H H 7.21 0.02 1
1081 . 102 ARG N N 119.779 0.177 1
1082 . 103 GLU C C 173.296 0 1
1083 . 103 GLU CA C 54.395 0.293 1
1084 . 103 GLU CB C 33.909 0.13 1
1085 . 103 GLU CG C 36.437 0.094 1
1086 . 103 GLU HA H 4.669 0.014 1
1087 . 103 GLU HB2 H 1.919 0.022 1
1088 . 103 GLU HB3 H 1.919 0.022 1
1089 . 103 GLU HG2 H 2.202 0.024 1
1090 . 103 GLU HG3 H 2.202 0.024 1
1091 . 103 GLU H H 8.15 0.008 1
1092 . 103 GLU N N 125.962 0.042 1
1093 . 104 PHE C C 173.153 0 1
1094 . 104 PHE CA C 55.32 0.293 1
1095 . 104 PHE CB C 43.157 0.26 1
1096 . 104 PHE HA H 5.748 0.006 1
1097 . 104 PHE HB2 H 3.127 0.011 2
1098 . 104 PHE HB3 H 2.818 0.007 2
1099 . 104 PHE HD1 H 7.046 0.009 1
1100 . 104 PHE HD2 H 7.046 0.009 1
1101 . 104 PHE HE1 H 7.26 0.012 1
1102 . 104 PHE HE2 H 7.26 0.012 1
1103 . 104 PHE H H 7.999 0.011 1
1104 . 104 PHE HZ H 7.311 0.018 1
1105 . 104 PHE N N 117.881 0.12 1
1106 . 105 HIS C C 172.975 0 1
1107 . 105 HIS CA C 54.837 0.406 1
1108 . 105 HIS CB C 33.926 0.33 1
1109 . 105 HIS HA H 4.72 0.009 1
1110 . 105 HIS HB2 H 2.87 0.013 2
1111 . 105 HIS HB3 H 2.384 0.024 2
1112 . 105 HIS HD2 H 6.125 0.01 1
1113 . 105 HIS HE1 H 7.806 0.005 1
1114 . 105 HIS H H 9.12 0.013 1
1115 . 105 HIS N N 119.601 0.089 1
1116 . 106 VAL C C 173.201 0 1
1117 . 106 VAL CA C 59.643 0.291 1
1118 . 106 VAL CB C 34.807 0.107 1
1119 . 106 VAL CG1 C 19.365 0.173 1
1120 . 106 VAL CG2 C 20.548 0.096 1
1121 . 106 VAL HA H 4.99 0.006 1
1122 . 106 VAL HB H 1.567 0.011 1
1123 . 106 VAL HG1 H 0.176 0.015 2
1124 . 106 VAL HG2 H -0.35 0.01 2
1125 . 106 VAL H H 8.677 0.009 1
1126 . 106 VAL N N 120.73 0.101 1
1127 . 107 ILE C C 174.834 0 1
1128 . 107 ILE CA C 60.266 0.201 1
1129 . 107 ILE CB C 40.413 0.099 1
1130 . 107 ILE CD1 C 13.698 0.083 1
1131 . 107 ILE CG1 C 28.058 0.399 1
1132 . 107 ILE CG2 C 18.725 0.125 1
1133 . 107 ILE HA H 4.224 0.005 1
1134 . 107 ILE HB H 1.44 0.01 1
1135 . 107 ILE HD1 H 0.173 0.011 1
1136 . 107 ILE HG12 H 1.283 0.012 2
1137 . 107 ILE HG13 H 0.962 0.052 2
1138 . 107 ILE HG2 H 0.76 0.007 1
1139 . 107 ILE H H 8.431 0.013 1
1140 . 107 ILE N N 126.067 0.071 1
1141 . 108 TRP C C 175.923 0 1
1142 . 108 TRP CA C 56.427 0.239 1
1143 . 108 TRP CB C 31.629 0.18 1
1144 . 108 TRP HA H 4.825 0.009 1
1145 . 108 TRP HB2 H 3.345 0.008 2
1146 . 108 TRP HB3 H 2.984 0.011 2
1147 . 108 TRP HD1 H 7.213 0.013 1
1148 . 108 TRP HE1 H 9.966 0.008 1
1149 . 108 TRP HE3 H 7.707 0.007 1
1150 . 108 TRP HH2 H 6.748 0.009 1
1151 . 108 TRP H H 8.447 0.015 1
1152 . 108 TRP HZ2 H 7.196 0.005 1
1153 . 108 TRP HZ3 H 6.745 0.008 1
1154 . 108 TRP N N 128.531 0.074 1
1155 . 108 TRP NE1 N 131.239 0.053 1
1156 . 109 LYS C C 174.844 0 1
1157 . 109 LYS CA C 58.212 0.333 1
1158 . 109 LYS CB C 33.669 0.297 1
1159 . 109 LYS CD C 30.01 0.319 1
1160 . 109 LYS CE C 42.034 0.177 1
1161 . 109 LYS CG C 24.957 0 1
1162 . 109 LYS HA H 4.08 0.007 1
1163 . 109 LYS HB2 H 2.447 0.023 2
1164 . 109 LYS HB3 H 1.831 0.024 2
1165 . 109 LYS HD2 H 1.533 0.083 2
1166 . 109 LYS HD3 H 1.38 0.033 2
1167 . 109 LYS HE2 H 2.85 0.016 1
1168 . 109 LYS HE3 H 2.85 0.016 1
1169 . 109 LYS H H 8.151 0.015 1
1170 . 109 LYS N N 123.995 0.111 1
1171 . 110 LYS CA C 57.617 0.274 1
1172 . 110 LYS CB C 34.485 0.13 1
1173 . 110 LYS CD C 29.432 0.154 1
1174 . 110 LYS CE C 42.439 0 1
1175 . 110 LYS CG C 24.818 0 1
1176 . 110 LYS HA H 4.36 0.013 1
1177 . 110 LYS HB2 H 1.9 0.042 2
1178 . 110 LYS HB3 H 1.742 0.009 2
1179 . 110 LYS HD2 H 1.719 0.005 1
1180 . 110 LYS HD3 H 1.719 0.005 1
1181 . 110 LYS HE2 H 3.027 0.012 1
1182 . 110 LYS HE3 H 3.027 0.012 1
1183 . 110 LYS HG2 H 1.464 0.013 1
1184 . 110 LYS HG3 H 1.464 0.013 1
1185 . 110 LYS H H 7.95 0.016 1
1186 . 110 LYS N N 133.46 2.906 1
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