data_19431
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR structure of hypothetical protein RUMGNA_01855 from Ruminococcus gnavus ATCC 29149
;
_BMRB_accession_number 19431
_BMRB_flat_file_name bmr19431.str
_Entry_type original
_Submission_date 2013-08-21
_Accession_date 2013-08-21
_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 Dutta Samit K. .
2 Serrano Pedro . .
3 Geralt Michael . .
4 Wuthrich Kurt . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 693
"13C chemical shifts" 398
"15N chemical shifts" 121
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-10-21 original author .
stop_
_Original_release_date 2013-10-21
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'NMR structure of a hypothetical protein RUMGNA_01855 from Ruminococcus gnavus ATCC 29149'
_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 Dutta Samit K. .
2 Serrano Pedro . .
3 Geralt Michael . .
4 Wuthrich Kurt . .
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 'hypothetical protein'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'hypothetical protein' $entity
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
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity
_Molecular_mass 13280.990
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 114
_Mol_residue_sequence
;
GEILKELPEGFDKETVRKQA
MEDIEIAQSKDYESWKSRFT
KDLQSSLTEESYDSYLKILE
KQGEFKEFGKCTYLGQIKDN
KKYGGVIIVVKYEEGNVNYS
LAYDEDMNLVSFTM
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 GLU 3 ILE 4 LEU 5 LYS
6 GLU 7 LEU 8 PRO 9 GLU 10 GLY
11 PHE 12 ASP 13 LYS 14 GLU 15 THR
16 VAL 17 ARG 18 LYS 19 GLN 20 ALA
21 MET 22 GLU 23 ASP 24 ILE 25 GLU
26 ILE 27 ALA 28 GLN 29 SER 30 LYS
31 ASP 32 TYR 33 GLU 34 SER 35 TRP
36 LYS 37 SER 38 ARG 39 PHE 40 THR
41 LYS 42 ASP 43 LEU 44 GLN 45 SER
46 SER 47 LEU 48 THR 49 GLU 50 GLU
51 SER 52 TYR 53 ASP 54 SER 55 TYR
56 LEU 57 LYS 58 ILE 59 LEU 60 GLU
61 LYS 62 GLN 63 GLY 64 GLU 65 PHE
66 LYS 67 GLU 68 PHE 69 GLY 70 LYS
71 CYS 72 THR 73 TYR 74 LEU 75 GLY
76 GLN 77 ILE 78 LYS 79 ASP 80 ASN
81 LYS 82 LYS 83 TYR 84 GLY 85 GLY
86 VAL 87 ILE 88 ILE 89 VAL 90 VAL
91 LYS 92 TYR 93 GLU 94 GLU 95 GLY
96 ASN 97 VAL 98 ASN 99 TYR 100 SER
101 LEU 102 ALA 103 TYR 104 ASP 105 GLU
106 ASP 107 MET 108 ASN 109 LEU 110 VAL
111 SER 112 PHE 113 THR 114 MET
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-11-04
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 2MC8 "Nmr Structure Of Protein Rumgna_01855 From Ruminococcus Gnavus Atcc 29149" 100.00 114 100.00 100.00 1.35e-74
PDB 4HYZ "Crystal Structure Of A Hypothetical Protein (Rumgna_01855) From Ruminococcus Gnavus Atcc 29149 At 2.25 A Resolution" 99.12 114 98.23 98.23 1.87e-71
EMBL CCZ66509 "putative uncharacterized protein [Ruminococcus gnavus CAG:126]" 100.00 149 98.25 99.12 3.78e-73
EMBL CUO03677 "Uncharacterised protein [[Ruminococcus] gnavus]" 100.00 149 99.12 100.00 5.99e-74
GB EDN77700 "hypothetical protein RUMGNA_01855 [Ruminococcus gnavus ATCC 29149]" 100.00 149 100.00 100.00 1.69e-74
GB EGN48378 "hypothetical protein HMPREF0991_01258 [Lachnospiraceae bacterium 2_1_58FAA]" 100.00 149 100.00 100.00 1.69e-74
GB ETD20298 "hypothetical protein HMPREF1201_00295 [Ruminococcus gnavus CC55_001C]" 100.00 149 100.00 100.00 1.69e-74
REF WP_004842842 "hypothetical protein [[Ruminococcus] gnavus]" 100.00 149 100.00 100.00 1.69e-74
REF WP_022038064 "hypothetical protein [[Ruminococcus] gnavus]" 100.00 149 98.25 99.12 3.78e-73
REF WP_055168981 "hypothetical protein [[Ruminococcus] gnavus]" 100.00 149 99.12 100.00 5.99e-74
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity 'Ruminococcus gnavus ATCC 29149' 411470 Bacteria . Blautia 'Ruminococcus gnavus'
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 'recombinant technology' . Escherichia coli Bl21 SpeedET
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 1.2 mM '[U-99% 13C; U-99% 15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 5 mM 'natural abundance'
D2O 95 % '[U-99% 2H]'
H2O 5 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger A. T. et.al.' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_j-UNIO
_Saveframe_category software
_Name j-UNIO
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Herrmann, Guntert and Wuthrich' . .
stop_
loop_
_Task
'peak picking'
'structure solution'
'chemical shift assignment'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 3.0
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_CARA
_Saveframe_category software
_Name CARA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 3.1
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
save_spectrometer_2
_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_1H-13C_NOESY_aliphatic_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aromatic_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_4D_APSY_HACANH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '4D APSY HACANH'
_Sample_label $sample_1
save_
save_5D_APSY_HACACONH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '5D APSY HACACONH'
_Sample_label $sample_1
save_
save_5D_APSY_CBCACONH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '5D APSY CBCACONH'
_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 6.0 . pH
pressure 1 . atm
'ionic strength' 0.0798 . 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
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636
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
'3D 1H-13C NOESY aliphatic'
'3D 1H-13C NOESY aromatic'
'3D 1H-15N NOESY'
'4D APSY HACANH'
'5D APSY HACACONH'
'5D APSY CBCACONH'
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 'hypothetical protein'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 2 2 GLU HA H 4.446 0.007 1
2 2 2 GLU HB2 H 1.849 0.007 2
3 2 2 GLU HB3 H 1.995 0.007 2
4 2 2 GLU HG2 H 2.143 0.007 2
5 2 2 GLU HG3 H 2.187 0.007 2
6 2 2 GLU CA C 53.359 0.172 1
7 2 2 GLU CB C 29.108 0.172 1
8 2 2 GLU CG C 33.418 0.172 1
9 3 3 ILE H H 8.436 0.007 1
10 3 3 ILE HA H 4.358 0.007 1
11 3 3 ILE HB H 1.790 0.007 1
12 3 3 ILE HG12 H 1.149 0.007 2
13 3 3 ILE HG13 H 1.441 0.007 2
14 3 3 ILE HG2 H 0.864 0.007 1
15 3 3 ILE HD1 H 0.723 0.007 1
16 3 3 ILE CA C 57.727 0.172 1
17 3 3 ILE CB C 35.665 0.172 1
18 3 3 ILE CG1 C 24.801 0.172 1
19 3 3 ILE CG2 C 15.306 0.172 1
20 3 3 ILE CD1 C 9.384 0.172 1
21 3 3 ILE N N 123.144 0.125 1
22 4 4 LEU H H 8.743 0.007 1
23 4 4 LEU HA H 4.554 0.007 1
24 4 4 LEU HB2 H 1.574 0.007 1
25 4 4 LEU HB3 H 1.574 0.007 1
26 4 4 LEU HG H 1.520 0.007 1
27 4 4 LEU HD1 H 0.764 0.007 2
28 4 4 LEU HD2 H 0.773 0.007 1
29 4 4 LEU CA C 51.011 0.172 1
30 4 4 LEU CB C 41.209 0.172 1
31 4 4 LEU CG C 24.816 0.172 1
32 4 4 LEU CD1 C 20.243 0.172 2
33 4 4 LEU CD2 C 22.587 0.172 2
34 4 4 LEU N N 127.461 0.125 1
35 5 5 LYS H H 8.623 0.007 1
36 5 5 LYS HA H 4.436 0.007 1
37 5 5 LYS HB2 H 1.997 0.007 2
38 5 5 LYS HB3 H 1.671 0.007 2
39 5 5 LYS HG2 H 1.446 0.007 2
40 5 5 LYS HG3 H 1.359 0.007 2
41 5 5 LYS HD2 H 1.646 0.007 1
42 5 5 LYS HD3 H 1.646 0.007 1
43 5 5 LYS HE2 H 2.943 0.007 1
44 5 5 LYS HE3 H 2.943 0.007 1
45 5 5 LYS CA C 53.150 0.172 1
46 5 5 LYS CB C 29.359 0.172 1
47 5 5 LYS CG C 22.402 0.172 1
48 5 5 LYS CD C 26.522 0.172 1
49 5 5 LYS CE C 39.688 0.172 1
50 5 5 LYS N N 121.611 0.125 1
51 6 6 GLU H H 7.301 0.007 1
52 6 6 GLU HA H 4.269 0.007 1
53 6 6 GLU HB2 H 2.017 0.007 2
54 6 6 GLU HB3 H 1.990 0.007 2
55 6 6 GLU HG2 H 2.037 0.007 2
56 6 6 GLU HG3 H 2.080 0.007 2
57 6 6 GLU CA C 51.331 0.172 1
58 6 6 GLU CB C 29.583 0.172 1
59 6 6 GLU CG C 32.699 0.172 1
60 6 6 GLU N N 115.825 0.125 1
61 7 7 LEU H H 8.501 0.007 1
62 7 7 LEU HA H 4.311 0.007 1
63 7 7 LEU HB2 H 1.490 0.007 2
64 7 7 LEU HB3 H 1.342 0.007 2
65 7 7 LEU HG H 1.692 0.007 1
66 7 7 LEU HD1 H 0.625 0.007 2
67 7 7 LEU HD2 H 0.992 0.007 2
68 7 7 LEU CA C 50.182 0.172 1
69 7 7 LEU CB C 39.422 0.172 1
70 7 7 LEU CG C 24.203 0.172 1
71 7 7 LEU CD1 C 23.346 0.172 2
72 7 7 LEU CD2 C 21.838 0.172 2
73 7 7 LEU N N 118.967 0.125 1
74 8 8 PRO HA H 4.432 0.007 1
75 8 8 PRO HB2 H 1.883 0.007 2
76 8 8 PRO HB3 H 2.278 0.007 2
77 8 8 PRO HG2 H 1.708 0.007 2
78 8 8 PRO HG3 H 1.772 0.007 2
79 8 8 PRO HD2 H 2.971 0.007 2
80 8 8 PRO HD3 H 3.975 0.007 2
81 8 8 PRO CA C 59.119 0.172 1
82 8 8 PRO CB C 29.306 0.172 1
83 8 8 PRO CG C 25.049 0.172 1
84 8 8 PRO CD C 48.008 0.172 1
85 9 9 GLU H H 8.534 0.007 1
86 9 9 GLU HA H 4.033 0.007 1
87 9 9 GLU HB2 H 1.864 0.007 1
88 9 9 GLU HB3 H 1.864 0.007 1
89 9 9 GLU HG2 H 2.257 0.007 1
90 9 9 GLU HG3 H 2.257 0.007 1
91 9 9 GLU CA C 55.281 0.172 1
92 9 9 GLU CB C 26.864 0.172 1
93 9 9 GLU CG C 33.767 0.172 1
94 9 9 GLU N N 121.059 0.125 1
95 10 10 GLY H H 8.707 0.007 1
96 10 10 GLY HA2 H 4.186 0.007 2
97 10 10 GLY HA3 H 3.386 0.007 2
98 10 10 GLY CA C 42.029 0.172 1
99 10 10 GLY N N 112.279 0.125 1
100 11 11 PHE H H 7.543 0.007 1
101 11 11 PHE HA H 4.660 0.007 1
102 11 11 PHE HB2 H 2.979 0.007 2
103 11 11 PHE HB3 H 2.610 0.007 2
104 11 11 PHE HD1 H 7.099 0.007 3
105 11 11 PHE HD2 H 6.983 0.007 3
106 11 11 PHE CA C 54.280 0.172 1
107 11 11 PHE CB C 39.721 0.172 1
108 11 11 PHE CD1 C 129.170 0.172 3
109 11 11 PHE CD2 C 129.174 0.172 3
110 11 11 PHE N N 117.612 0.125 1
111 12 12 ASP H H 8.590 0.007 1
112 12 12 ASP HA H 4.875 0.007 1
113 12 12 ASP HB2 H 2.524 0.007 2
114 12 12 ASP HB3 H 2.562 0.007 2
115 12 12 ASP CA C 49.676 0.172 1
116 12 12 ASP CB C 42.307 0.172 1
117 12 12 ASP N N 121.568 0.125 1
118 13 13 LYS H H 8.692 0.007 1
119 13 13 LYS HA H 3.294 0.007 1
120 13 13 LYS HB2 H 1.353 0.007 2
121 13 13 LYS HB3 H 1.445 0.007 2
122 13 13 LYS HG2 H 0.156 0.007 2
123 13 13 LYS HG3 H 1.031 0.007 2
124 13 13 LYS HD2 H 1.349 0.007 1
125 13 13 LYS HD3 H 1.349 0.007 1
126 13 13 LYS HE2 H 2.656 0.007 2
127 13 13 LYS HE3 H 2.745 0.007 2
128 13 13 LYS CA C 58.046 0.172 1
129 13 13 LYS CB C 30.216 0.172 1
130 13 13 LYS CG C 22.877 0.172 1
131 13 13 LYS CD C 27.058 0.172 1
132 13 13 LYS CE C 39.800 0.172 1
133 13 13 LYS N N 125.770 0.125 1
134 14 14 GLU H H 8.343 0.007 1
135 14 14 GLU HA H 4.090 0.007 1
136 14 14 GLU HB2 H 2.017 0.007 1
137 14 14 GLU HB3 H 2.017 0.007 1
138 14 14 GLU HG2 H 2.218 0.007 1
139 14 14 GLU HG3 H 2.218 0.007 1
140 14 14 GLU CA C 56.364 0.172 1
141 14 14 GLU CB C 26.479 0.172 1
142 14 14 GLU CG C 33.660 0.172 1
143 14 14 GLU N N 118.590 0.125 1
144 15 15 THR H H 8.015 0.007 1
145 15 15 THR HA H 3.737 0.007 1
146 15 15 THR HB H 4.377 0.007 1
147 15 15 THR HG2 H 1.137 0.007 1
148 15 15 THR CA C 63.974 0.172 1
149 15 15 THR CB C 65.565 0.172 1
150 15 15 THR CG2 C 18.994 0.172 1
151 15 15 THR N N 118.372 0.125 1
152 16 16 VAL H H 8.342 0.007 1
153 16 16 VAL HA H 3.329 0.007 1
154 16 16 VAL HB H 2.125 0.007 1
155 16 16 VAL HG1 H 1.081 0.007 2
156 16 16 VAL HG2 H 0.948 0.007 1
157 16 16 VAL CA C 64.214 0.172 1
158 16 16 VAL CB C 29.011 0.172 1
159 16 16 VAL CG1 C 21.296 0.172 1
160 16 16 VAL CG2 C 19.116 0.172 2
161 16 16 VAL N N 121.083 0.125 1
162 17 17 ARG H H 8.353 0.007 1
163 17 17 ARG HA H 3.737 0.007 1
164 17 17 ARG HB2 H 2.256 0.007 2
165 17 17 ARG HB3 H 1.838 0.007 2
166 17 17 ARG HG2 H 1.518 0.007 2
167 17 17 ARG HG3 H 1.369 0.007 2
168 17 17 ARG HD2 H 3.134 0.007 2
169 17 17 ARG HD3 H 3.291 0.007 2
170 17 17 ARG CA C 58.049 0.172 1
171 17 17 ARG CB C 27.401 0.172 1
172 17 17 ARG CG C 25.608 0.172 1
173 17 17 ARG CD C 40.818 0.172 1
174 17 17 ARG N N 119.409 0.125 1
175 18 18 LYS H H 8.028 0.007 1
176 18 18 LYS HA H 3.800 0.007 1
177 18 18 LYS HB2 H 1.730 0.007 2
178 18 18 LYS HB3 H 1.778 0.007 2
179 18 18 LYS HG2 H 1.468 0.007 1
180 18 18 LYS HG3 H 1.468 0.007 1
181 18 18 LYS HD2 H 1.564 0.007 1
182 18 18 LYS HD3 H 1.564 0.007 1
183 18 18 LYS HE2 H 2.889 0.007 2
184 18 18 LYS HE3 H 2.857 0.007 2
185 18 18 LYS CA C 57.031 0.172 1
186 18 18 LYS CB C 29.801 0.172 1
187 18 18 LYS CG C 22.673 0.172 1
188 18 18 LYS CD C 26.823 0.172 1
189 18 18 LYS CE C 39.626 0.172 1
190 18 18 LYS N N 116.168 0.125 1
191 19 19 GLN H H 8.140 0.007 1
192 19 19 GLN HA H 3.767 0.007 1
193 19 19 GLN HB2 H 1.841 0.007 2
194 19 19 GLN HB3 H 1.437 0.007 2
195 19 19 GLN HG2 H 2.600 0.007 2
196 19 19 GLN HG3 H 1.729 0.007 2
197 19 19 GLN HE21 H 7.163 0.007 2
198 19 19 GLN HE22 H 7.626 0.007 2
199 19 19 GLN CA C 54.492 0.172 1
200 19 19 GLN CB C 26.490 0.172 1
201 19 19 GLN CG C 31.816 0.172 1
202 19 19 GLN N N 120.008 0.125 1
203 19 19 GLN NE2 N 119.890 0.125 1
204 20 20 ALA H H 8.478 0.007 1
205 20 20 ALA HA H 4.404 0.007 1
206 20 20 ALA HB H 1.380 0.007 1
207 20 20 ALA CA C 52.036 0.172 1
208 20 20 ALA CB C 16.407 0.172 1
209 20 20 ALA N N 122.405 0.125 1
210 21 21 MET H H 7.666 0.007 1
211 21 21 MET HA H 3.354 0.007 1
212 21 21 MET HB2 H 1.773 0.007 2
213 21 21 MET HB3 H 1.349 0.007 2
214 21 21 MET HG2 H 2.244 0.007 2
215 21 21 MET HG3 H 0.417 0.007 2
216 21 21 MET HE H 1.778 0.007 1
217 21 21 MET CA C 56.861 0.172 1
218 21 21 MET CB C 30.538 0.172 1
219 21 21 MET CG C 28.351 0.172 1
220 21 21 MET CE C 13.794 0.172 1
221 21 21 MET N N 115.042 0.125 1
222 22 22 GLU H H 7.587 0.007 1
223 22 22 GLU HA H 3.923 0.007 1
224 22 22 GLU HB2 H 2.030 0.007 1
225 22 22 GLU HB3 H 2.030 0.007 1
226 22 22 GLU HG2 H 2.348 0.007 2
227 22 22 GLU HG3 H 2.174 0.007 2
228 22 22 GLU CA C 56.675 0.172 1
229 22 22 GLU CB C 26.613 0.172 1
230 22 22 GLU CG C 33.601 0.172 1
231 22 22 GLU N N 118.882 0.125 1
232 23 23 ASP H H 9.163 0.007 1
233 23 23 ASP HA H 4.658 0.007 1
234 23 23 ASP HB2 H 2.826 0.007 2
235 23 23 ASP HB3 H 2.469 0.007 2
236 23 23 ASP CA C 55.053 0.172 1
237 23 23 ASP CB C 37.479 0.172 1
238 23 23 ASP N N 122.549 0.125 1
239 24 24 ILE H H 8.658 0.007 1
240 24 24 ILE HA H 3.678 0.007 1
241 24 24 ILE HB H 1.847 0.007 1
242 24 24 ILE HG12 H 0.198 0.007 2
243 24 24 ILE HG13 H 1.692 0.007 2
244 24 24 ILE HG2 H 0.583 0.007 1
245 24 24 ILE HD1 H 0.417 0.007 1
246 24 24 ILE CA C 63.201 0.172 1
247 24 24 ILE CB C 35.138 0.172 1
248 24 24 ILE CG1 C 27.972 0.172 1
249 24 24 ILE CG2 C 14.278 0.172 1
250 24 24 ILE CD1 C 12.415 0.172 1
251 24 24 ILE N N 123.580 0.125 1
252 25 25 GLU H H 8.082 0.007 1
253 25 25 GLU HA H 3.885 0.007 1
254 25 25 GLU HB2 H 2.281 0.007 2
255 25 25 GLU HB3 H 1.985 0.007 2
256 25 25 GLU HG2 H 2.027 0.007 2
257 25 25 GLU HG3 H 2.551 0.007 2
258 25 25 GLU CA C 57.824 0.172 1
259 25 25 GLU CB C 25.883 0.172 1
260 25 25 GLU CG C 33.741 0.172 1
261 25 25 GLU N N 120.591 0.125 1
262 26 26 ILE H H 8.642 0.007 1
263 26 26 ILE HA H 3.718 0.007 1
264 26 26 ILE HB H 2.113 0.007 1
265 26 26 ILE HG12 H 1.024 0.007 1
266 26 26 ILE HG13 H 1.024 0.007 1
267 26 26 ILE HG2 H 0.817 0.007 1
268 26 26 ILE HD1 H 0.897 0.007 1
269 26 26 ILE CA C 62.881 0.172 1
270 26 26 ILE CB C 35.324 0.172 1
271 26 26 ILE CG1 C 26.690 0.172 1
272 26 26 ILE CG2 C 14.577 0.172 1
273 26 26 ILE CD1 C 10.928 0.172 1
274 26 26 ILE N N 121.350 0.125 1
275 27 27 ALA H H 8.640 0.007 1
276 27 27 ALA N N 120.204 0.125 1
277 28 28 GLN H H 8.727 0.007 1
278 28 28 GLN HB2 H 2.183 0.007 1
279 28 28 GLN HB3 H 2.183 0.007 1
280 28 28 GLN HG2 H 2.822 0.007 2
281 28 28 GLN HG3 H 2.592 0.007 2
282 28 28 GLN HE21 H 6.915 0.007 2
283 28 28 GLN HE22 H 5.134 0.007 2
284 28 28 GLN CB C 26.380 0.172 1
285 28 28 GLN CG C 32.247 0.172 1
286 28 28 GLN N N 114.627 0.125 1
287 28 28 GLN NE2 N 105.400 0.125 1
288 29 29 SER H H 7.849 0.007 1
289 29 29 SER HA H 4.260 0.007 1
290 29 29 SER HB2 H 4.116 0.007 1
291 29 29 SER HB3 H 4.116 0.007 1
292 29 29 SER CA C 57.768 0.172 1
293 29 29 SER CB C 61.367 0.172 1
294 29 29 SER N N 115.031 0.125 1
295 30 30 LYS H H 7.078 0.007 1
296 30 30 LYS HA H 4.228 0.007 1
297 30 30 LYS HB2 H 2.328 0.007 2
298 30 30 LYS HB3 H 1.946 0.007 2
299 30 30 LYS HG2 H 1.179 0.007 1
300 30 30 LYS HG3 H 1.179 0.007 1
301 30 30 LYS HD2 H 1.586 0.007 2
302 30 30 LYS HD3 H 1.635 0.007 2
303 30 30 LYS HE2 H 2.878 0.007 1
304 30 30 LYS HE3 H 2.878 0.007 1
305 30 30 LYS CA C 56.103 0.172 1
306 30 30 LYS CB C 26.478 0.172 1
307 30 30 LYS CG C 22.522 0.172 1
308 30 30 LYS CD C 27.194 0.172 1
309 30 30 LYS CE C 39.574 0.172 1
310 30 30 LYS N N 112.834 0.125 1
311 31 31 ASP H H 7.688 0.007 1
312 31 31 ASP HA H 4.877 0.007 1
313 31 31 ASP HB2 H 2.894 0.007 2
314 31 31 ASP HB3 H 2.418 0.007 2
315 31 31 ASP CA C 49.742 0.172 1
316 31 31 ASP CB C 38.652 0.172 1
317 31 31 ASP N N 121.067 0.125 1
318 32 32 TYR H H 8.582 0.007 1
319 32 32 TYR HA H 3.311 0.007 1
320 32 32 TYR HB2 H 2.704 0.007 2
321 32 32 TYR HB3 H 3.338 0.007 2
322 32 32 TYR HD1 H 6.781 0.007 1
323 32 32 TYR HD2 H 6.781 0.007 1
324 32 32 TYR HE1 H 6.016 0.007 1
325 32 32 TYR HE2 H 6.016 0.007 1
326 32 32 TYR CA C 57.951 0.172 1
327 32 32 TYR CB C 36.158 0.172 1
328 32 32 TYR CD1 C 130.680 0.172 3
329 32 32 TYR CD2 C 130.683 0.172 3
330 32 32 TYR CE1 C 115.120 0.172 3
331 32 32 TYR CE2 C 115.122 0.172 3
332 32 32 TYR N N 126.671 0.125 1
333 33 33 GLU H H 8.424 0.007 1
334 33 33 GLU HA H 3.442 0.007 1
335 33 33 GLU HB2 H 1.933 0.007 1
336 33 33 GLU HB3 H 1.933 0.007 1
337 33 33 GLU HG2 H 2.322 0.007 1
338 33 33 GLU HG3 H 2.322 0.007 1
339 33 33 GLU CA C 56.757 0.172 1
340 33 33 GLU CB C 26.095 0.172 1
341 33 33 GLU CG C 33.425 0.172 1
342 33 33 GLU N N 115.884 0.125 1
343 34 34 SER H H 7.657 0.007 1
344 34 34 SER HA H 4.026 0.007 1
345 34 34 SER HB2 H 3.656 0.007 1
346 34 34 SER HB3 H 3.656 0.007 1
347 34 34 SER CA C 58.953 0.172 1
348 34 34 SER CB C 59.683 0.172 1
349 34 34 SER N N 116.060 0.125 1
350 35 35 TRP H H 7.613 0.007 1
351 35 35 TRP HB2 H 2.849 0.007 2
352 35 35 TRP HB3 H 2.610 0.007 2
353 35 35 TRP HD1 H 6.405 0.007 1
354 35 35 TRP HE1 H 8.864 0.007 1
355 35 35 TRP HE3 H 6.944 0.007 1
356 35 35 TRP CA C 57.894 0.172 1
357 35 35 TRP CB C 25.531 0.172 1
358 35 35 TRP CD1 C 121.841 0.172 1
359 35 35 TRP CE3 C 118.363 0.172 1
360 35 35 TRP N N 123.977 0.125 1
361 35 35 TRP NE1 N 126.187 0.125 1
362 36 36 LYS H H 8.605 0.007 1
363 36 36 LYS HA H 3.128 0.007 1
364 36 36 LYS HB2 H 1.247 0.007 2
365 36 36 LYS HB3 H 0.906 0.007 2
366 36 36 LYS HG2 H 0.975 0.007 2
367 36 36 LYS HG3 H 0.890 0.007 2
368 36 36 LYS HD2 H 1.336 0.007 2
369 36 36 LYS HD3 H 1.458 0.007 2
370 36 36 LYS HE2 H 2.664 0.007 1
371 36 36 LYS HE3 H 2.664 0.007 1
372 36 36 LYS CA C 55.998 0.172 1
373 36 36 LYS CB C 29.304 0.172 1
374 36 36 LYS CG C 21.793 0.172 1
375 36 36 LYS CD C 26.902 0.172 1
376 36 36 LYS CE C 39.400 0.172 1
377 36 36 LYS N N 117.633 0.125 1
378 37 37 SER H H 7.281 0.007 1
379 37 37 SER HA H 3.989 0.007 1
380 37 37 SER HB2 H 3.886 0.007 2
381 37 37 SER HB3 H 3.849 0.007 2
382 37 37 SER CA C 57.765 0.172 1
383 37 37 SER CB C 60.606 0.172 1
384 37 37 SER N N 109.835 0.125 1
385 38 38 ARG H H 7.371 0.007 1
386 38 38 ARG HA H 4.144 0.007 1
387 38 38 ARG HB2 H 1.692 0.007 2
388 38 38 ARG HB3 H 1.620 0.007 2
389 38 38 ARG HG2 H 1.432 0.007 2
390 38 38 ARG HG3 H 1.622 0.007 2
391 38 38 ARG HD2 H 3.236 0.007 2
392 38 38 ARG HD3 H 3.043 0.007 2
393 38 38 ARG CA C 51.208 0.172 1
394 38 38 ARG CB C 25.717 0.172 1
395 38 38 ARG CG C 25.573 0.172 1
396 38 38 ARG CD C 37.597 0.172 1
397 38 38 ARG N N 119.946 0.125 1
398 39 39 PHE H H 7.458 0.007 1
399 39 39 PHE HA H 4.855 0.007 1
400 39 39 PHE HB2 H 2.821 0.007 2
401 39 39 PHE HB3 H 2.647 0.007 2
402 39 39 PHE HD1 H 6.673 0.007 3
403 39 39 PHE HD2 H 6.673 0.007 3
404 39 39 PHE HE1 H 5.520 0.007 3
405 39 39 PHE HE2 H 5.520 0.007 3
406 39 39 PHE HZ H 6.432 0.007 1
407 39 39 PHE CA C 54.234 0.172 1
408 39 39 PHE CB C 37.547 0.172 1
409 39 39 PHE CD1 C 129.666 0.172 3
410 39 39 PHE CD2 C 129.670 0.172 3
411 39 39 PHE CE1 C 127.280 0.172 3
412 39 39 PHE CE2 C 127.282 0.172 3
413 39 39 PHE CZ C 126.358 0.172 1
414 39 39 PHE N N 117.529 0.125 1
415 40 40 THR H H 8.234 0.007 1
416 40 40 THR HA H 3.991 0.007 1
417 40 40 THR HB H 4.282 0.007 1
418 40 40 THR HG2 H 1.324 0.007 1
419 40 40 THR CA C 59.704 0.172 1
420 40 40 THR CB C 66.175 0.172 1
421 40 40 THR CG2 C 20.655 0.172 1
422 40 40 THR N N 113.296 0.125 1
423 41 41 LYS H H 8.846 0.007 1
424 41 41 LYS HA H 3.713 0.007 1
425 41 41 LYS HB2 H 1.783 0.007 2
426 41 41 LYS HB3 H 1.831 0.007 2
427 41 41 LYS HG2 H 1.411 0.007 2
428 41 41 LYS HG3 H 1.451 0.007 2
429 41 41 LYS HD2 H 1.610 0.007 1
430 41 41 LYS HD3 H 1.610 0.007 1
431 41 41 LYS HE2 H 2.878 0.007 2
432 41 41 LYS HE3 H 2.942 0.007 2
433 41 41 LYS CA C 57.650 0.172 1
434 41 41 LYS CB C 29.363 0.172 1
435 41 41 LYS CG C 22.164 0.172 1
436 41 41 LYS CD C 26.233 0.172 1
437 41 41 LYS CE C 39.513 0.172 1
438 41 41 LYS N N 124.924 0.125 1
439 42 42 ASP H H 8.678 0.007 1
440 42 42 ASP HA H 4.343 0.007 1
441 42 42 ASP HB2 H 2.526 0.007 2
442 42 42 ASP HB3 H 2.605 0.007 2
443 42 42 ASP CA C 53.841 0.172 1
444 42 42 ASP CB C 37.703 0.172 1
445 42 42 ASP N N 116.255 0.125 1
446 43 43 LEU H H 7.514 0.007 1
447 43 43 LEU HA H 4.320 0.007 1
448 43 43 LEU HB2 H 1.863 0.007 2
449 43 43 LEU HB3 H 1.371 0.007 2
450 43 43 LEU HG H 1.610 0.007 1
451 43 43 LEU HD1 H 0.797 0.007 1
452 43 43 LEU HD2 H 1.025 0.007 2
453 43 43 LEU CA C 52.423 0.172 1
454 43 43 LEU CB C 40.023 0.172 1
455 43 43 LEU CG C 25.002 0.172 1
456 43 43 LEU CD1 C 20.224 0.172 2
457 43 43 LEU CD2 C 23.379 0.172 2
458 43 43 LEU N N 119.134 0.125 1
459 44 44 GLN H H 7.866 0.007 1
460 44 44 GLN HA H 3.466 0.007 1
461 44 44 GLN HB2 H 1.865 0.007 2
462 44 44 GLN HB3 H 1.919 0.007 2
463 44 44 GLN HG2 H 2.350 0.007 2
464 44 44 GLN HG3 H 2.550 0.007 2
465 44 44 GLN HE21 H 6.897 0.007 2
466 44 44 GLN HE22 H 7.471 0.007 2
467 44 44 GLN CA C 57.437 0.172 1
468 44 44 GLN CB C 25.394 0.172 1
469 44 44 GLN CG C 32.059 0.172 1
470 44 44 GLN N N 119.455 0.125 1
471 44 44 GLN NE2 N 112.566 0.125 1
472 45 45 SER H H 7.797 0.007 1
473 45 45 SER HA H 4.211 0.007 1
474 45 45 SER HB2 H 3.875 0.007 2
475 45 45 SER HB3 H 3.945 0.007 2
476 45 45 SER CA C 57.621 0.172 1
477 45 45 SER CB C 60.094 0.172 1
478 45 45 SER N N 110.605 0.125 1
479 46 46 SER H H 7.567 0.007 1
480 46 46 SER HA H 4.473 0.007 1
481 46 46 SER HB2 H 3.916 0.007 2
482 46 46 SER HB3 H 3.822 0.007 2
483 46 46 SER CA C 55.739 0.172 1
484 46 46 SER CB C 61.628 0.172 1
485 46 46 SER N N 115.075 0.125 1
486 47 47 LEU H H 7.074 0.007 1
487 47 47 LEU HA H 4.334 0.007 1
488 47 47 LEU HB2 H 1.405 0.007 1
489 47 47 LEU HB3 H 1.405 0.007 1
490 47 47 LEU HG H 1.278 0.007 1
491 47 47 LEU HD1 H 0.104 0.007 1
492 47 47 LEU HD2 H -0.231 0.007 2
493 47 47 LEU CA C 52.040 0.172 1
494 47 47 LEU CB C 39.810 0.172 1
495 47 47 LEU CG C 23.425 0.172 1
496 47 47 LEU CD1 C 20.166 0.172 1
497 47 47 LEU CD2 C 22.249 0.172 2
498 47 47 LEU N N 124.984 0.125 1
499 48 48 THR H H 7.807 0.007 1
500 48 48 THR HA H 4.665 0.007 1
501 48 48 THR HB H 4.601 0.007 1
502 48 48 THR HG2 H 1.213 0.007 1
503 48 48 THR CA C 56.718 0.172 1
504 48 48 THR CB C 69.103 0.172 1
505 48 48 THR CG2 C 19.235 0.172 1
506 48 48 THR N N 111.152 0.125 1
507 49 49 GLU H H 9.005 0.007 1
508 49 49 GLU HA H 3.194 0.007 1
509 49 49 GLU HB2 H 1.403 0.007 2
510 49 49 GLU HB3 H 1.612 0.007 2
511 49 49 GLU HG2 H 1.832 0.007 2
512 49 49 GLU HG3 H 1.567 0.007 2
513 49 49 GLU CA C 56.770 0.172 1
514 49 49 GLU CB C 26.148 0.172 1
515 49 49 GLU CG C 33.628 0.172 1
516 49 49 GLU N N 124.552 0.125 1
517 50 50 GLU H H 8.574 0.007 1
518 50 50 GLU HA H 4.000 0.007 1
519 50 50 GLU HB2 H 2.010 0.007 2
520 50 50 GLU HB3 H 1.885 0.007 2
521 50 50 GLU HG2 H 2.259 0.007 1
522 50 50 GLU HG3 H 2.259 0.007 1
523 50 50 GLU CA C 57.357 0.172 1
524 50 50 GLU CB C 26.511 0.172 1
525 50 50 GLU CG C 33.728 0.172 1
526 50 50 GLU N N 118.615 0.125 1
527 51 51 SER H H 7.981 0.007 1
528 51 51 SER HA H 4.256 0.007 1
529 51 51 SER HB2 H 4.065 0.007 1
530 51 51 SER HB3 H 4.065 0.007 1
531 51 51 SER CA C 58.825 0.172 1
532 51 51 SER CB C 59.884 0.172 1
533 51 51 SER N N 116.380 0.125 1
534 52 52 TYR H H 7.521 0.007 1
535 52 52 TYR HB2 H 2.962 0.007 2
536 52 52 TYR HB3 H 2.922 0.007 2
537 52 52 TYR HD1 H 6.782 0.007 3
538 52 52 TYR HD2 H 6.782 0.007 3
539 52 52 TYR HE1 H 6.584 0.007 3
540 52 52 TYR HE2 H 6.584 0.007 3
541 52 52 TYR CB C 36.647 0.172 1
542 52 52 TYR CD1 C 130.480 0.172 3
543 52 52 TYR CE1 C 114.863 0.172 3
544 52 52 TYR N N 125.611 0.125 1
545 53 53 ASP H H 8.900 0.007 1
546 53 53 ASP HA H 4.115 0.007 1
547 53 53 ASP HB2 H 2.662 0.007 2
548 53 53 ASP HB3 H 2.528 0.007 2
549 53 53 ASP CA C 54.553 0.172 1
550 53 53 ASP CB C 37.477 0.172 1
551 53 53 ASP N N 119.653 0.125 1
552 54 54 SER H H 7.946 0.007 1
553 54 54 SER HA H 3.946 0.007 1
554 54 54 SER HB2 H 3.911 0.007 2
555 54 54 SER HB3 H 4.063 0.007 2
556 54 54 SER CA C 59.741 0.172 1
557 54 54 SER CB C 59.750 0.172 1
558 54 54 SER N N 114.883 0.125 1
559 55 55 TYR H H 7.207 0.007 1
560 55 55 TYR HA H 4.361 0.007 1
561 55 55 TYR HB2 H 3.272 0.007 2
562 55 55 TYR HB3 H 3.088 0.007 2
563 55 55 TYR HD1 H 6.805 0.007 3
564 55 55 TYR HD2 H 6.805 0.007 3
565 55 55 TYR HE1 H 6.767 0.007 3
566 55 55 TYR HE2 H 6.767 0.007 3
567 55 55 TYR CA C 57.213 0.172 1
568 55 55 TYR CB C 34.024 0.172 1
569 55 55 TYR CD1 C 131.077 0.172 3
570 55 55 TYR CE1 C 115.366 0.172 3
571 55 55 TYR N N 123.933 0.125 1
572 56 56 LEU H H 8.163 0.007 1
573 56 56 LEU HA H 3.252 0.007 1
574 56 56 LEU HB2 H 1.721 0.007 2
575 56 56 LEU HB3 H 1.050 0.007 2
576 56 56 LEU HG H 0.981 0.007 1
577 56 56 LEU HD1 H 0.595 0.007 1
578 56 56 LEU HD2 H 0.422 0.007 2
579 56 56 LEU CA C 54.681 0.172 1
580 56 56 LEU CB C 38.151 0.172 1
581 56 56 LEU CG C 23.087 0.172 1
582 56 56 LEU CD1 C 23.384 0.172 1
583 56 56 LEU CD2 C 19.840 0.172 2
584 56 56 LEU N N 119.758 0.125 1
585 57 57 LYS H H 7.733 0.007 1
586 57 57 LYS HA H 3.852 0.007 1
587 57 57 LYS HB2 H 1.713 0.007 2
588 57 57 LYS HB3 H 1.794 0.007 2
589 57 57 LYS HG2 H 1.437 0.007 2
590 57 57 LYS HG3 H 1.355 0.007 2
591 57 57 LYS HD2 H 1.488 0.007 2
592 57 57 LYS HD3 H 1.552 0.007 2
593 57 57 LYS HE2 H 2.838 0.007 2
594 57 57 LYS CA C 56.090 0.172 1
595 57 57 LYS CB C 29.683 0.172 1
596 57 57 LYS CG C 22.748 0.172 1
597 57 57 LYS CD C 26.152 0.172 1
598 57 57 LYS CE C 39.574 0.172 1
599 57 57 LYS N N 118.487 0.125 1
600 58 58 ILE H H 7.189 0.007 1
601 58 58 ILE HA H 3.591 0.007 1
602 58 58 ILE HB H 1.908 0.007 1
603 58 58 ILE HG12 H 1.582 0.007 2
604 58 58 ILE HG13 H 1.063 0.007 2
605 58 58 ILE HG2 H 0.705 0.007 1
606 58 58 ILE HD1 H 0.779 0.007 1
607 58 58 ILE CA C 61.366 0.172 1
608 58 58 ILE CB C 35.144 0.172 1
609 58 58 ILE CG1 C 25.966 0.172 1
610 58 58 ILE CG2 C 14.808 0.172 1
611 58 58 ILE CD1 C 10.213 0.172 1
612 58 58 ILE N N 120.887 0.125 1
613 59 59 LEU H H 8.314 0.007 1
614 59 59 LEU HA H 3.437 0.007 1
615 59 59 LEU HB2 H 1.372 0.007 2
616 59 59 LEU HB3 H 0.894 0.007 2
617 59 59 LEU HG H 1.148 0.007 1
618 59 59 LEU HD1 H 0.715 0.007 2
619 59 59 LEU HD2 H 0.754 0.007 2
620 59 59 LEU CA C 54.847 0.172 1
621 59 59 LEU CB C 39.071 0.172 1
622 59 59 LEU CG C 24.076 0.172 1
623 59 59 LEU CD1 C 20.890 0.172 2
624 59 59 LEU CD2 C 22.284 0.172 2
625 59 59 LEU N N 122.273 0.125 1
626 60 60 GLU H H 8.004 0.007 1
627 60 60 GLU HA H 3.810 0.007 1
628 60 60 GLU HB2 H 2.025 0.007 2
629 60 60 GLU HB3 H 1.896 0.007 2
630 60 60 GLU HG2 H 2.233 0.007 2
631 60 60 GLU HG3 H 2.160 0.007 2
632 60 60 GLU CA C 56.156 0.172 1
633 60 60 GLU CB C 26.820 0.172 1
634 60 60 GLU CG C 33.484 0.172 1
635 60 60 GLU N N 118.591 0.125 1
636 61 61 LYS H H 6.940 0.007 1
637 61 61 LYS HA H 4.029 0.007 1
638 61 61 LYS HB2 H 1.745 0.007 2
639 61 61 LYS HB3 H 1.788 0.007 2
640 61 61 LYS HG2 H 1.484 0.007 2
641 61 61 LYS HG3 H 1.392 0.007 2
642 61 61 LYS HD2 H 1.554 0.007 1
643 61 61 LYS HD3 H 1.554 0.007 1
644 61 61 LYS HE2 H 2.884 0.007 1
645 61 61 LYS HE3 H 2.884 0.007 1
646 61 61 LYS CA C 54.164 0.172 1
647 61 61 LYS CB C 29.581 0.172 1
648 61 61 LYS CG C 22.239 0.172 1
649 61 61 LYS CD C 26.302 0.172 1
650 61 61 LYS CE C 39.800 0.172 1
651 61 61 LYS N N 115.698 0.125 1
652 62 62 GLN H H 7.512 0.007 1
653 62 62 GLN HA H 3.851 0.007 1
654 62 62 GLN HB2 H 1.792 0.007 2
655 62 62 GLN HB3 H 1.125 0.007 2
656 62 62 GLN HG2 H 1.387 0.007 2
657 62 62 GLN HG3 H 2.235 0.007 2
658 62 62 GLN HE21 H 6.439 0.007 2
659 62 62 GLN HE22 H 6.314 0.007 2
660 62 62 GLN CA C 52.258 0.172 1
661 62 62 GLN CB C 25.186 0.172 1
662 62 62 GLN CG C 29.706 0.172 1
663 62 62 GLN N N 114.863 0.125 1
664 62 62 GLN NE2 N 109.324 0.125 1
665 63 63 GLY H H 6.883 0.007 1
666 63 63 GLY HA2 H 4.175 0.007 2
667 63 63 GLY HA3 H 3.723 0.007 2
668 63 63 GLY CA C 41.815 0.172 1
669 63 63 GLY N N 101.724 0.125 1
670 64 64 GLU H H 8.598 0.007 1
671 64 64 GLU HA H 4.137 0.007 1
672 64 64 GLU HB2 H 1.890 0.007 2
673 64 64 GLU HB3 H 1.969 0.007 2
674 64 64 GLU HG2 H 2.344 0.007 2
675 64 64 GLU HG3 H 2.392 0.007 2
676 64 64 GLU CA C 54.598 0.172 1
677 64 64 GLU CB C 28.312 0.172 1
678 64 64 GLU CG C 33.658 0.172 1
679 64 64 GLU N N 118.731 0.125 1
680 65 65 PHE H H 8.877 0.007 1
681 65 65 PHE HA H 3.825 0.007 1
682 65 65 PHE HB2 H 2.728 0.007 2
683 65 65 PHE HB3 H 3.044 0.007 2
684 65 65 PHE HD1 H 6.609 0.007 3
685 65 65 PHE HD2 H 6.609 0.007 3
686 65 65 PHE HE1 H 6.314 0.007 3
687 65 65 PHE HE2 H 6.314 0.007 3
688 65 65 PHE CA C 57.419 0.172 1
689 65 65 PHE CB C 36.666 0.172 1
690 65 65 PHE CD1 C 129.090 0.172 3
691 65 65 PHE CD2 C 129.092 0.172 3
692 65 65 PHE CE1 C 128.420 0.172 3
693 65 65 PHE N N 123.366 0.125 1
694 66 66 LYS H H 8.112 0.007 1
695 66 66 LYS HA H 4.168 0.007 1
696 66 66 LYS HB2 H 1.090 0.007 2
697 66 66 LYS HB3 H 1.401 0.007 2
698 66 66 LYS HG2 H 1.100 0.007 1
699 66 66 LYS HG3 H 1.100 0.007 1
700 66 66 LYS HD2 H 1.371 0.007 1
701 66 66 LYS HD3 H 1.371 0.007 1
702 66 66 LYS HE2 H 2.674 0.007 2
703 66 66 LYS HE3 H 2.775 0.007 2
704 66 66 LYS CA C 53.226 0.172 1
705 66 66 LYS CB C 30.293 0.172 1
706 66 66 LYS CG C 20.469 0.172 1
707 66 66 LYS CD C 25.379 0.172 1
708 66 66 LYS CE C 39.206 0.172 1
709 66 66 LYS N N 125.336 0.125 1
710 67 67 GLU H H 6.744 0.007 1
711 67 67 GLU HA H 4.069 0.007 1
712 67 67 GLU HB2 H 2.010 0.007 1
713 67 67 GLU HB3 H 2.010 0.007 1
714 67 67 GLU HG2 H 1.691 0.007 2
715 67 67 GLU HG3 H 1.794 0.007 2
716 67 67 GLU CA C 52.907 0.172 1
717 67 67 GLU CB C 29.378 0.172 1
718 67 67 GLU CG C 32.467 0.172 1
719 67 67 GLU N N 112.076 0.125 1
720 68 68 PHE H H 8.730 0.007 1
721 68 68 PHE HB2 H 3.007 0.007 2
722 68 68 PHE HB3 H 3.074 0.007 2
723 68 68 PHE HD1 H 7.380 0.007 3
724 68 68 PHE HD2 H 7.380 0.007 3
725 68 68 PHE HE1 H 7.213 0.007 3
726 68 68 PHE HE2 H 7.213 0.007 3
727 68 68 PHE HZ H 7.141 0.007 1
728 68 68 PHE CB C 38.408 0.172 1
729 68 68 PHE CD1 C 130.100 0.172 3
730 68 68 PHE CD2 C 130.099 0.172 3
731 68 68 PHE CE1 C 129.219 0.172 3
732 68 68 PHE CE2 C 129.220 0.172 3
733 68 68 PHE CZ C 127.970 0.172 1
734 68 68 PHE N N 118.706 0.125 1
735 69 69 GLY H H 9.210 0.007 1
736 69 69 GLY HA2 H 4.430 0.007 2
737 69 69 GLY HA3 H 3.486 0.007 2
738 69 69 GLY CA C 41.353 0.172 1
739 69 69 GLY N N 112.889 0.125 1
740 70 70 LYS H H 8.197 0.007 1
741 70 70 LYS HA H 4.085 0.007 1
742 70 70 LYS HB2 H 1.725 0.007 1
743 70 70 LYS HB3 H 1.725 0.007 1
744 70 70 LYS HG2 H 1.367 0.007 1
745 70 70 LYS HG3 H 1.367 0.007 1
746 70 70 LYS HD2 H 1.589 0.007 1
747 70 70 LYS HD3 H 1.589 0.007 1
748 70 70 LYS HE2 H 2.876 0.007 1
749 70 70 LYS HE3 H 2.876 0.007 1
750 70 70 LYS CA C 54.418 0.172 1
751 70 70 LYS CB C 31.197 0.172 1
752 70 70 LYS CG C 22.250 0.172 1
753 70 70 LYS CD C 26.752 0.172 1
754 70 70 LYS CE C 39.570 0.172 1
755 70 70 LYS N N 122.409 0.125 1
756 71 71 CYS H H 8.197 0.007 1
757 71 71 CYS HA H 5.332 0.007 1
758 71 71 CYS HB2 H 2.573 0.007 2
759 71 71 CYS HB3 H 2.115 0.007 2
760 71 71 CYS CA C 54.655 0.172 1
761 71 71 CYS CB C 28.223 0.172 1
762 71 71 CYS N N 118.509 0.125 1
763 72 72 THR H H 8.719 0.007 1
764 72 72 THR HA H 4.272 0.007 1
765 72 72 THR HB H 3.920 0.007 1
766 72 72 THR HG2 H 1.124 0.007 1
767 72 72 THR CA C 58.652 0.172 1
768 72 72 THR CB C 68.199 0.172 1
769 72 72 THR CG2 C 18.529 0.172 1
770 72 72 THR N N 120.129 0.125 1
771 73 73 TYR H H 8.483 0.007 1
772 73 73 TYR HA H 5.034 0.007 1
773 73 73 TYR HB2 H 2.971 0.007 2
774 73 73 TYR HB3 H 2.750 0.007 2
775 73 73 TYR HD1 H 7.125 0.007 3
776 73 73 TYR HD2 H 7.125 0.007 3
777 73 73 TYR HE1 H 6.645 0.007 3
778 73 73 TYR HE2 H 6.645 0.007 3
779 73 73 TYR CA C 55.497 0.172 1
780 73 73 TYR CB C 38.271 0.172 1
781 73 73 TYR CD1 C 130.730 0.172 3
782 73 73 TYR CD2 C 130.730 0.172 3
783 73 73 TYR CE1 C 115.960 0.172 3
784 73 73 TYR CE2 C 115.959 0.172 3
785 73 73 TYR N N 122.772 0.125 1
786 74 74 LEU H H 8.277 0.007 1
787 74 74 LEU HA H 4.466 0.007 1
788 74 74 LEU HB2 H 1.648 0.007 2
789 74 74 LEU HB3 H 1.504 0.007 2
790 74 74 LEU HG H 1.168 0.007 1
791 74 74 LEU HD1 H 0.602 0.007 2
792 74 74 LEU HD2 H 0.640 0.007 1
793 74 74 LEU CA C 51.805 0.172 1
794 74 74 LEU CB C 42.030 0.172 1
795 74 74 LEU CG C 24.144 0.172 1
796 74 74 LEU CD1 C 22.934 0.172 2
797 74 74 LEU CD2 C 22.910 0.172 1
798 74 74 LEU N N 117.980 0.125 1
799 75 75 GLY H H 7.754 0.007 1
800 75 75 GLY HA2 H 4.798 0.007 2
801 75 75 GLY HA3 H 3.745 0.007 2
802 75 75 GLY CA C 42.799 0.172 1
803 75 75 GLY N N 105.257 0.125 1
804 76 76 GLN H H 8.764 0.007 1
805 76 76 GLN HA H 4.938 0.007 1
806 76 76 GLN HB2 H 1.858 0.007 2
807 76 76 GLN HB3 H 1.911 0.007 2
808 76 76 GLN HG2 H 2.101 0.007 1
809 76 76 GLN HG3 H 2.101 0.007 1
810 76 76 GLN HE21 H 7.093 0.007 2
811 76 76 GLN HE22 H 6.556 0.007 2
812 76 76 GLN CA C 52.495 0.172 1
813 76 76 GLN CB C 30.498 0.172 1
814 76 76 GLN CG C 31.479 0.172 1
815 76 76 GLN N N 119.071 0.125 1
816 76 76 GLN NE2 N 109.605 0.125 1
817 77 77 ILE H H 8.721 0.007 1
818 77 77 ILE HA H 4.992 0.007 1
819 77 77 ILE HB H 1.736 0.007 1
820 77 77 ILE HG12 H 1.022 0.007 2
821 77 77 ILE HG13 H 1.475 0.007 2
822 77 77 ILE HG2 H 0.767 0.007 1
823 77 77 ILE HD1 H 0.824 0.007 1
824 77 77 ILE CA C 57.239 0.172 1
825 77 77 ILE CB C 36.664 0.172 1
826 77 77 ILE CG1 C 24.993 0.172 1
827 77 77 ILE CG2 C 14.549 0.172 1
828 77 77 ILE CD1 C 10.245 0.172 1
829 77 77 ILE N N 123.550 0.125 1
830 78 78 LYS H H 8.911 0.007 1
831 78 78 LYS HA H 4.585 0.007 1
832 78 78 LYS HB2 H 1.757 0.007 2
833 78 78 LYS HB3 H 1.613 0.007 2
834 78 78 LYS HG2 H 1.288 0.007 1
835 78 78 LYS HG3 H 1.288 0.007 1
836 78 78 LYS HE2 H 2.890 0.007 1
837 78 78 LYS HE3 H 2.890 0.007 1
838 78 78 LYS CA C 52.768 0.172 1
839 78 78 LYS CB C 32.536 0.172 1
840 78 78 LYS CG C 22.221 0.172 1
841 78 78 LYS CE C 39.626 0.172 1
842 78 78 LYS N N 127.532 0.125 1
843 79 79 ASP H H 9.423 0.007 1
844 79 79 ASP HA H 4.168 0.007 1
845 79 79 ASP HB2 H 2.827 0.007 2
846 79 79 ASP HB3 H 2.670 0.007 2
847 79 79 ASP CA C 53.258 0.172 1
848 79 79 ASP CB C 36.826 0.172 1
849 79 79 ASP N N 128.019 0.125 1
850 80 80 ASN H H 8.604 0.007 1
851 80 80 ASN HA H 4.168 0.007 1
852 80 80 ASN HB2 H 2.914 0.007 2
853 80 80 ASN HB3 H 2.950 0.007 2
854 80 80 ASN HD21 H 6.855 0.007 2
855 80 80 ASN HD22 H 7.508 0.007 2
856 80 80 ASN CA C 51.912 0.172 1
857 80 80 ASN CB C 35.506 0.172 1
858 80 80 ASN N N 110.608 0.125 1
859 80 80 ASN ND2 N 113.268 0.125 1
860 81 81 LYS H H 7.985 0.007 1
861 81 81 LYS HA H 4.482 0.007 1
862 81 81 LYS HB2 H 1.849 0.007 2
863 81 81 LYS HB3 H 1.510 0.007 2
864 81 81 LYS HG2 H 1.346 0.007 2
865 81 81 LYS HG3 H 1.451 0.007 2
866 81 81 LYS HD2 H 1.736 0.007 2
867 81 81 LYS HD3 H 1.695 0.007 2
868 81 81 LYS CA C 52.353 0.172 1
869 81 81 LYS CB C 32.119 0.172 1
870 81 81 LYS CG C 22.224 0.172 1
871 81 81 LYS CD C 26.261 0.172 1
872 81 81 LYS CE C 39.776 0.172 1
873 81 81 LYS N N 121.116 0.125 1
874 82 82 LYS H H 8.011 0.007 1
875 82 82 LYS HA H 4.765 0.007 1
876 82 82 LYS HB2 H 1.716 0.007 2
877 82 82 LYS HB3 H 1.558 0.007 2
878 82 82 LYS HG2 H 1.290 0.007 2
879 82 82 LYS HG3 H 1.419 0.007 2
880 82 82 LYS HD2 H 1.684 0.007 2
881 82 82 LYS HD3 H 1.733 0.007 2
882 82 82 LYS HE2 H 2.886 0.007 1
883 82 82 LYS HE3 H 2.886 0.007 1
884 82 82 LYS CA C 52.722 0.172 1
885 82 82 LYS CB C 32.934 0.172 1
886 82 82 LYS CG C 22.498 0.172 1
887 82 82 LYS CD C 26.808 0.172 1
888 82 82 LYS CE C 39.596 0.172 1
889 82 82 LYS N N 119.259 0.125 1
890 83 83 TYR H H 8.735 0.007 1
891 83 83 TYR HA H 5.275 0.007 1
892 83 83 TYR HB2 H 2.463 0.007 2
893 83 83 TYR HB3 H 2.707 0.007 2
894 83 83 TYR HD1 H 6.879 0.007 3
895 83 83 TYR HD2 H 6.879 0.007 3
896 83 83 TYR HE1 H 6.717 0.007 3
897 83 83 TYR HE2 H 6.717 0.007 3
898 83 83 TYR CA C 53.383 0.172 1
899 83 83 TYR CB C 38.026 0.172 1
900 83 83 TYR CD1 C 130.858 0.172 3
901 83 83 TYR CD2 C 130.860 0.172 3
902 83 83 TYR CE1 C 115.331 0.172 3
903 83 83 TYR CE2 C 115.330 0.172 3
904 83 83 TYR N N 118.176 0.125 1
905 84 84 GLY H H 8.082 0.007 1
906 84 84 GLY HA2 H 4.163 0.007 2
907 84 84 GLY HA3 H 2.096 0.007 2
908 84 84 GLY CA C 41.219 0.172 1
909 84 84 GLY N N 111.686 0.125 1
910 85 85 GLY H H 8.518 0.007 1
911 85 85 GLY HA2 H 4.921 0.007 2
912 85 85 GLY HA3 H 3.726 0.007 2
913 85 85 GLY CA C 42.272 0.172 1
914 85 85 GLY N N 111.232 0.125 1
915 86 86 VAL H H 8.617 0.007 1
916 86 86 VAL HA H 5.127 0.007 1
917 86 86 VAL HB H 1.874 0.007 1
918 86 86 VAL HG1 H 0.723 0.007 1
919 86 86 VAL HG2 H 0.476 0.007 2
920 86 86 VAL CA C 55.741 0.172 1
921 86 86 VAL CB C 33.129 0.172 1
922 86 86 VAL CG1 C 18.978 0.172 2
923 86 86 VAL CG2 C 18.818 0.172 2
924 86 86 VAL N N 115.256 0.125 1
925 87 87 ILE H H 8.486 0.007 1
926 87 87 ILE HA H 5.206 0.007 1
927 87 87 ILE HB H 1.457 0.007 1
928 87 87 ILE HG12 H 1.331 0.007 2
929 87 87 ILE HG13 H 0.861 0.007 2
930 87 87 ILE HG2 H 0.566 0.007 1
931 87 87 ILE HD1 H 0.622 0.007 1
932 87 87 ILE CA C 57.168 0.172 1
933 87 87 ILE CB C 36.590 0.172 1
934 87 87 ILE CG1 C 24.227 0.172 1
935 87 87 ILE CG2 C 14.496 0.172 1
936 87 87 ILE CD1 C 11.055 0.172 1
937 87 87 ILE N N 125.124 0.125 1
938 88 88 ILE H H 9.414 0.007 1
939 88 88 ILE HA H 5.146 0.007 1
940 88 88 ILE HB H 1.462 0.007 1
941 88 88 ILE HG2 H 0.872 0.007 1
942 88 88 ILE HD1 H 0.597 0.007 1
943 88 88 ILE CA C 55.356 0.172 1
944 88 88 ILE CB C 39.847 0.172 1
945 88 88 ILE CG2 C 13.302 0.172 1
946 88 88 ILE CD1 C 12.011 0.172 1
947 88 88 ILE N N 128.056 0.125 1
948 89 89 VAL H H 7.949 0.007 1
949 89 89 VAL HA H 4.387 0.007 1
950 89 89 VAL HB H 1.979 0.007 1
951 89 89 VAL HG1 H 0.975 0.007 2
952 89 89 VAL HG2 H 0.780 0.007 1
953 89 89 VAL CA C 59.839 0.172 1
954 89 89 VAL CB C 30.295 0.172 1
955 89 89 VAL CG1 C 18.677 0.172 2
956 89 89 VAL CG2 C 18.397 0.172 2
957 89 89 VAL N N 128.326 0.125 1
958 90 90 VAL H H 9.325 0.007 1
959 90 90 VAL HA H 4.207 0.007 1
960 90 90 VAL HB H 2.211 0.007 1
961 90 90 VAL HG1 H 1.252 0.007 2
962 90 90 VAL HG2 H 0.413 0.007 2
963 90 90 VAL CA C 59.722 0.172 1
964 90 90 VAL CB C 31.537 0.172 1
965 90 90 VAL CG1 C 22.174 0.172 2
966 90 90 VAL CG2 C 19.246 0.172 2
967 90 90 VAL N N 128.738 0.125 1
968 91 91 LYS H H 8.401 0.007 1
969 91 91 LYS HA H 4.629 0.007 1
970 91 91 LYS HB2 H 1.484 0.007 1
971 91 91 LYS HB3 H 1.484 0.007 1
972 91 91 LYS HG2 H 1.137 0.007 2
973 91 91 LYS HG3 H 0.994 0.007 2
974 91 91 LYS HE2 H 2.662 0.007 2
975 91 91 LYS CA C 52.972 0.172 1
976 91 91 LYS CB C 30.789 0.172 1
977 91 91 LYS CG C 22.267 0.172 1
978 91 91 LYS CD C 25.159 0.172 1
979 91 91 LYS CE C 39.500 0.172 1
980 91 91 LYS N N 126.004 0.125 1
981 92 92 TYR H H 8.349 0.007 1
982 92 92 TYR HA H 4.940 0.007 1
983 92 92 TYR HB2 H 2.967 0.007 1
984 92 92 TYR HB3 H 2.967 0.007 1
985 92 92 TYR HD1 H 7.061 0.007 3
986 92 92 TYR HD2 H 7.061 0.007 3
987 92 92 TYR HE1 H 6.783 0.007 3
988 92 92 TYR HE2 H 6.783 0.007 3
989 92 92 TYR CA C 53.905 0.172 1
990 92 92 TYR CB C 39.331 0.172 1
991 92 92 TYR CD1 C 131.168 0.172 3
992 92 92 TYR CD2 C 131.170 0.172 3
993 92 92 TYR CE1 C 115.846 0.172 1
994 92 92 TYR CE2 C 115.850 0.172 3
995 92 92 TYR N N 123.932 0.125 1
996 93 93 GLU H H 8.825 0.007 1
997 93 93 GLU HA H 3.834 0.007 1
998 93 93 GLU HB2 H 2.242 0.007 2
999 93 93 GLU HB3 H 2.153 0.007 2
1000 93 93 GLU HG2 H 2.337 0.007 1
1001 93 93 GLU HG3 H 2.337 0.007 1
1002 93 93 GLU CA C 57.465 0.172 1
1003 93 93 GLU CB C 28.695 0.172 1
1004 93 93 GLU CG C 33.601 0.172 1
1005 93 93 GLU N N 122.195 0.125 1
1006 94 94 GLU H H 8.447 0.007 1
1007 94 94 GLU HA H 4.440 0.007 1
1008 94 94 GLU HB2 H 1.597 0.007 2
1009 94 94 GLU HB3 H 2.259 0.007 2
1010 94 94 GLU HG2 H 2.241 0.007 2
1011 94 94 GLU HG3 H 1.934 0.007 2
1012 94 94 GLU CA C 52.555 0.172 1
1013 94 94 GLU CB C 26.861 0.172 1
1014 94 94 GLU CG C 32.604 0.172 1
1015 94 94 GLU N N 110.219 0.125 1
1016 95 95 GLY H H 7.274 0.007 1
1017 95 95 GLY HA2 H 4.365 0.007 2
1018 95 95 GLY HA3 H 3.784 0.007 2
1019 95 95 GLY CA C 42.542 0.172 1
1020 95 95 GLY N N 106.566 0.125 1
1021 96 96 ASN H H 8.342 0.007 1
1022 96 96 ASN HA H 5.720 0.007 1
1023 96 96 ASN HB2 H 2.590 0.007 2
1024 96 96 ASN HB3 H 2.425 0.007 2
1025 96 96 ASN HD21 H 6.663 0.007 2
1026 96 96 ASN HD22 H 7.296 0.007 2
1027 96 96 ASN CA C 49.003 0.172 1
1028 96 96 ASN CB C 37.602 0.172 1
1029 96 96 ASN N N 116.707 0.125 1
1030 96 96 ASN ND2 N 110.649 0.125 1
1031 97 97 VAL H H 9.356 0.007 1
1032 97 97 VAL HA H 4.117 0.007 1
1033 97 97 VAL HB H 1.988 0.007 1
1034 97 97 VAL HG1 H 0.383 0.007 2
1035 97 97 VAL HG2 H 0.751 0.007 1
1036 97 97 VAL CA C 58.404 0.172 1
1037 97 97 VAL CB C 33.456 0.172 1
1038 97 97 VAL CG1 C 18.878 0.172 2
1039 97 97 VAL CG2 C 19.315 0.172 2
1040 97 97 VAL N N 122.002 0.125 1
1041 98 98 ASN H H 8.688 0.007 1
1042 98 98 ASN HA H 5.135 0.007 1
1043 98 98 ASN HB2 H 2.642 0.007 2
1044 98 98 ASN HB3 H 2.043 0.007 2
1045 98 98 ASN HD21 H 6.427 0.007 2
1046 98 98 ASN HD22 H 7.234 0.007 2
1047 98 98 ASN CA C 48.630 0.172 1
1048 98 98 ASN CB C 36.031 0.172 1
1049 98 98 ASN N N 124.376 0.125 1
1050 98 98 ASN ND2 N 111.506 0.125 1
1051 99 99 TYR H H 8.795 0.007 1
1052 99 99 TYR HA H 4.640 0.007 1
1053 99 99 TYR HB2 H 2.915 0.007 2
1054 99 99 TYR HB3 H 2.366 0.007 2
1055 99 99 TYR HD1 H 6.729 0.007 1
1056 99 99 TYR HD2 H 6.729 0.007 1
1057 99 99 TYR HE1 H 6.963 0.007 3
1058 99 99 TYR HE2 H 6.963 0.007 3
1059 99 99 TYR CA C 55.468 0.172 1
1060 99 99 TYR CB C 38.122 0.172 1
1061 99 99 TYR CD1 C 131.186 0.172 1
1062 99 99 TYR CD2 C 131.190 0.172 3
1063 99 99 TYR CE1 C 114.638 0.172 3
1064 99 99 TYR CE2 C 114.640 0.172 3
1065 99 99 TYR N N 123.932 0.125 1
1066 100 100 SER H H 8.757 0.007 1
1067 100 100 SER HA H 5.242 0.007 1
1068 100 100 SER HB2 H 3.533 0.007 2
1069 100 100 SER HB3 H 3.461 0.007 2
1070 100 100 SER CA C 53.767 0.172 1
1071 100 100 SER CB C 60.649 0.172 1
1072 100 100 SER N N 115.327 0.125 1
1073 101 101 LEU H H 8.876 0.007 1
1074 101 101 LEU HA H 4.978 0.007 1
1075 101 101 LEU HB2 H 1.284 0.007 2
1076 101 101 LEU HB3 H 1.401 0.007 2
1077 101 101 LEU HG H 1.662 0.007 1
1078 101 101 LEU HD1 H 1.022 0.007 2
1079 101 101 LEU HD2 H 0.655 0.007 2
1080 101 101 LEU CA C 51.756 0.172 1
1081 101 101 LEU CB C 42.765 0.172 1
1082 101 101 LEU CG C 27.589 0.172 1
1083 101 101 LEU CD1 C 25.045 0.172 2
1084 101 101 LEU CD2 C 22.992 0.172 2
1085 101 101 LEU N N 130.521 0.125 1
1086 102 102 ALA H H 7.673 0.007 1
1087 102 102 ALA HA H 4.994 0.007 1
1088 102 102 ALA HB H 0.956 0.007 1
1089 102 102 ALA CA C 48.505 0.172 1
1090 102 102 ALA CB C 19.355 0.172 1
1091 102 102 ALA N N 121.373 0.125 1
1092 103 103 TYR H H 9.142 0.007 1
1093 103 103 TYR HA H 5.311 0.007 1
1094 103 103 TYR HB2 H 3.645 0.007 2
1095 103 103 TYR HB3 H 2.724 0.007 2
1096 103 103 TYR HD1 H 7.061 0.007 3
1097 103 103 TYR HD2 H 7.061 0.007 3
1098 103 103 TYR HE1 H 6.340 0.007 1
1099 103 103 TYR HE2 H 6.340 0.007 1
1100 103 103 TYR CA C 55.519 0.172 1
1101 103 103 TYR CB C 42.037 0.172 1
1102 103 103 TYR CD1 C 127.951 0.172 3
1103 103 103 TYR CD2 C 127.946 0.172 3
1104 103 103 TYR CE1 C 114.840 0.172 3
1105 103 103 TYR CE2 C 114.843 0.172 1
1106 103 103 TYR N N 120.633 0.125 1
1107 104 104 ASP H H 8.803 0.007 1
1108 104 104 ASP HA H 5.163 0.007 1
1109 104 104 ASP HB2 H 2.736 0.007 2
1110 104 104 ASP HB3 H 3.496 0.007 2
1111 104 104 ASP CA C 49.372 0.172 1
1112 104 104 ASP CB C 39.054 0.172 1
1113 104 104 ASP N N 118.129 0.125 1
1114 105 105 GLU H H 8.568 0.007 1
1115 105 105 GLU HA H 3.624 0.007 1
1116 105 105 GLU HB2 H 1.792 0.007 2
1117 105 105 GLU HB3 H 1.937 0.007 2
1118 105 105 GLU HG2 H 2.021 0.007 2
1119 105 105 GLU HG3 H 2.297 0.007 2
1120 105 105 GLU CA C 55.976 0.172 1
1121 105 105 GLU CB C 27.111 0.172 1
1122 105 105 GLU CG C 34.669 0.172 1
1123 105 105 GLU N N 115.031 0.125 1
1124 106 106 ASP H H 7.718 0.007 1
1125 106 106 ASP N N 119.038 0.125 1
1126 107 107 MET H H 8.686 0.007 1
1127 107 107 MET HA H 4.343 0.007 1
1128 107 107 MET HB2 H 2.004 0.007 2
1129 107 107 MET HB3 H 2.228 0.007 2
1130 107 107 MET HG2 H 2.536 0.007 2
1131 107 107 MET HG3 H 2.147 0.007 2
1132 107 107 MET HE H 1.057 0.007 1
1133 107 107 MET CA C 51.671 0.172 1
1134 107 107 MET CB C 21.629 0.172 1
1135 107 107 MET CG C 28.404 0.172 1
1136 107 107 MET CE C 11.740 0.172 1
1137 107 107 MET N N 111.995 0.125 1
1138 108 108 ASN H H 8.420 0.007 1
1139 108 108 ASN HA H 5.111 0.007 1
1140 108 108 ASN HB2 H 2.793 0.007 2
1141 108 108 ASN HB3 H 2.291 0.007 2
1142 108 108 ASN HD21 H 6.951 0.007 2
1143 108 108 ASN HD22 H 8.550 0.007 2
1144 108 108 ASN CA C 49.519 0.172 1
1145 108 108 ASN CB C 37.221 0.172 1
1146 108 108 ASN N N 117.079 0.125 1
1147 108 108 ASN ND2 N 117.015 0.125 1
1148 109 109 LEU H H 8.760 0.007 1
1149 109 109 LEU HA H 4.020 0.007 1
1150 109 109 LEU HB2 H 0.244 0.007 2
1151 109 109 LEU HB3 H -0.003 0.007 2
1152 109 109 LEU HG H 1.135 0.007 1
1153 109 109 LEU HD1 H 0.342 0.007 1
1154 109 109 LEU HD2 H 0.018 0.007 2
1155 109 109 LEU CA C 52.898 0.172 1
1156 109 109 LEU CB C 40.774 0.172 1
1157 109 109 LEU CG C 23.850 0.172 1
1158 109 109 LEU CD1 C 21.307 0.172 1
1159 109 109 LEU CD2 C 23.639 0.172 1
1160 109 109 LEU N N 122.211 0.125 1
1161 110 110 VAL H H 8.609 0.007 1
1162 110 110 VAL HA H 4.551 0.007 1
1163 110 110 VAL HB H 1.918 0.007 1
1164 110 110 VAL HG1 H 0.343 0.007 2
1165 110 110 VAL HG2 H 0.900 0.007 2
1166 110 110 VAL CA C 57.276 0.172 1
1167 110 110 VAL CB C 30.242 0.172 1
1168 110 110 VAL CG1 C 16.584 0.172 2
1169 110 110 VAL CG2 C 19.388 0.172 2
1170 110 110 VAL N N 109.806 0.125 1
1171 111 111 SER H H 7.191 0.007 1
1172 111 111 SER HA H 4.476 0.007 1
1173 111 111 SER HB2 H 3.521 0.007 2
1174 111 111 SER HB3 H 3.588 0.007 2
1175 111 111 SER CA C 55.637 0.172 1
1176 111 111 SER CB C 61.288 0.172 1
1177 111 111 SER N N 113.487 0.125 1
1178 112 112 PHE H H 8.770 0.007 1
1179 112 112 PHE HA H 4.991 0.007 1
1180 112 112 PHE HB2 H 3.609 0.007 2
1181 112 112 PHE HB3 H 2.865 0.007 2
1182 112 112 PHE HD1 H 7.316 0.007 3
1183 112 112 PHE HD2 H 7.316 0.007 3
1184 112 112 PHE HE1 H 6.817 0.007 3
1185 112 112 PHE HE2 H 6.817 0.007 3
1186 112 112 PHE CA C 55.305 0.172 1
1187 112 112 PHE CB C 40.128 0.172 1
1188 112 112 PHE CD1 C 130.191 0.172 3
1189 112 112 PHE CD2 C 130.190 0.172 3
1190 112 112 PHE CE1 C 128.034 0.172 3
1191 112 112 PHE CE2 C 128.030 0.172 3
1192 112 112 PHE N N 126.988 0.125 1
1193 113 113 THR H H 8.675 0.007 1
1194 113 113 THR HA H 4.775 0.007 1
1195 113 113 THR HB H 4.294 0.007 1
1196 113 113 THR HG2 H 1.169 0.007 1
1197 113 113 THR CA C 57.888 0.172 1
1198 113 113 THR CB C 69.193 0.172 1
1199 113 113 THR CG2 C 18.478 0.172 1
1200 113 113 THR N N 120.333 0.125 1
1201 114 114 MET H H 7.847 0.007 1
1202 114 114 MET HA H 4.380 0.007 1
1203 114 114 MET HB2 H 1.560 0.007 2
1204 114 114 MET HB3 H 1.648 0.007 2
1205 114 114 MET HG2 H 2.040 0.007 2
1206 114 114 MET HG3 H 2.077 0.007 2
1207 114 114 MET HE H 1.819 0.007 1
1208 114 114 MET CA C 53.861 0.172 1
1209 114 114 MET CB C 30.728 0.172 1
1210 114 114 MET CG C 29.195 0.172 1
1211 114 114 MET CE C 14.755 0.172 1
1212 114 114 MET N N 124.535 0.125 1
stop_
save_