data_5937
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 13C and 15N Chemical Sift Assignments for PDZ2b domain of PTP-Bas (hPTP1E)
;
_BMRB_accession_number 5937
_BMRB_flat_file_name bmr5937.str
_Entry_type original
_Submission_date 2003-09-08
_Accession_date 2003-09-08
_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 Kachel Norman . .
2 Erdmann 'Kai Sven' . .
3 Kremer Werner . .
4 Wolff Peter . .
5 Gronwald Wolfram . .
6 Heumann Rolf . .
7 Kalbitzer 'Hans Robert' . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 514
"13C chemical shifts" 318
"15N chemical shifts" 104
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2003-12-19 original author .
stop_
_Original_release_date 2003-12-19
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structure determination and ligand interactions of the PDZ2b domain of PTP-Bas
(hPTP1E): Splicing-induced modulation of ligand specificity
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 14596806
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Kachel Norman . .
2 Erdmann 'Kai Sven' . .
3 Kremer Werner . .
4 Wolff Peter . .
5 Gronwald Wolfram . .
6 Heumann Rolf . .
7 Kalbitzer 'Hans Robert' . .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_volume 334
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 143
_Page_last 155
_Year 2003
_Details .
save_
##################################
# Molecular system description #
##################################
save_PDZ2b_of_hPTP1E
_Saveframe_category molecular_system
_Mol_system_name 'PDZ2b domain of PTP-Bas (hPTP1E)'
_Abbreviation_common 'PDZ2b of hPTP1E'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'PDZ2b of PTP-Bas, PDZ2b' $PDZ2b
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_PDZ2b
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'PDZ2b domain of PTP-Bas'
_Name_variant 'Splicing variant b of PDZ2'
_Abbreviation_common 'PDZ2b of PTP-Bas'
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 108
_Mol_residue_sequence
;
GSSPPKPGDIFEVELAKNDN
SLGISVTVLFDKGGVNTSVR
HGGIYVKAVIPQGAAESDGR
IHKGDRVLAVNGVSLEGATH
KQAVETLRNTGQVVHLLLEK
GQSPTSKE
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 SER 4 PRO 5 PRO
6 LYS 7 PRO 8 GLY 9 ASP 10 ILE
11 PHE 12 GLU 13 VAL 14 GLU 15 LEU
16 ALA 17 LYS 18 ASN 19 ASP 20 ASN
21 SER 22 LEU 23 GLY 24 ILE 25 SER
26 VAL 27 THR 28 VAL 29 LEU 30 PHE
31 ASP 32 LYS 33 GLY 34 GLY 35 VAL
36 ASN 37 THR 38 SER 39 VAL 40 ARG
41 HIS 42 GLY 43 GLY 44 ILE 45 TYR
46 VAL 47 LYS 48 ALA 49 VAL 50 ILE
51 PRO 52 GLN 53 GLY 54 ALA 55 ALA
56 GLU 57 SER 58 ASP 59 GLY 60 ARG
61 ILE 62 HIS 63 LYS 64 GLY 65 ASP
66 ARG 67 VAL 68 LEU 69 ALA 70 VAL
71 ASN 72 GLY 73 VAL 74 SER 75 LEU
76 GLU 77 GLY 78 ALA 79 THR 80 HIS
81 LYS 82 GLN 83 ALA 84 VAL 85 GLU
86 THR 87 LEU 88 ARG 89 ASN 90 THR
91 GLY 92 GLN 93 VAL 94 VAL 95 HIS
96 LEU 97 LEU 98 LEU 99 GLU 100 LYS
101 GLY 102 GLN 103 SER 104 PRO 105 THR
106 SER 107 LYS 108 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2008-08-19
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 1Q7X 'Solution Structure Of The Alternatively Spliced Pdz2 Domain (Pdz2b) Of Ptp-Bas (Hptp1e)' 100.00 108 100.00 100.00 7.26e-55
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$PDZ2b Human 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$PDZ2b 'recombinant technology' E.coli Escherichia coli C600 plasmid pGEX2T
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
$PDZ2b 2 mM '[U-13C; U-15N]'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$PDZ2b 2 mM [U-15N]
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$PDZ2b 2 mM .
stop_
save_
############################
# Computer software used #
############################
save_XWIN-NMR
_Saveframe_category software
_Name XWIN-NMR
_Version .
loop_
_Task
'data acquisition'
processing
stop_
_Details .
save_
save_Auremol
_Saveframe_category software
_Name AUREMOL
_Version .
loop_
_Task
'automated assignment of NOESYs'
'manual assignment'
stop_
_Details 'See http://www.biologie.uni-regensburg.de/Biophysik/Kalbitzer/software/'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 600
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_15N-HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-HSQC
_Sample_label .
save_
save_13C-HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name 13C-HSQC
_Sample_label .
save_
save_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_Sample_label .
save_
save_HNCO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label .
save_
save_CBCANH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCANH
_Sample_label .
save_
save_CBCA(CO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_Sample_label .
save_
save_HCCH-TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_Sample_label .
save_
save_15N-TOCSY-HSQC_8
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-TOCSY-HSQC
_Sample_label .
save_
save_15N-NOESY-HSQC_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-NOESY-HSQC
_Sample_label .
save_
save_13C-NOESY-HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name 13C-NOESY-HSQC
_Sample_label .
save_
save_1H-1H-NOESY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-1H-NOESY
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name 13C-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCANH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-TOCSY-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-NOESY-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name 13C-NOESY-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_11
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H-1H-NOESY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_Con_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.8 0.1 n/a
temperature 293 1 K
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
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
$sample_2
$sample_3
stop_
_Sample_conditions_label $Con_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'PDZ2b of PTP-Bas, PDZ2b'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 GLY CA C 44.958 . 1
2 . 1 GLY HA2 H 3.873 . 2
3 . 1 GLY HA3 H 4.145 . 2
4 . 1 GLY C C 176.494 . 1
5 . 2 SER H H 7.91 . 1
6 . 2 SER N N 118.885 . 1
7 . 2 SER CA C 57.745 . 1
8 . 2 SER HA H 4.466 . 1
9 . 2 SER C C 173.993 . 1
10 . 2 SER CB C 63.596 . 1
11 . 2 SER HB2 H 3.865 . 1
12 . 2 SER HB3 H 3.865 . 1
13 . 3 SER H H 8.464 . 1
14 . 3 SER N N 118.829 . 1
15 . 3 SER CA C 56.275 . 1
16 . 3 SER HA H 4.78 . 1
17 . 3 SER C C 174.63 . 1
18 . 3 SER CB C 62.47 . 1
19 . 3 SER HB2 H 3.77 . 2
20 . 3 SER HB3 H 3.789 . 2
21 . 5 PRO CA C 62.573 . 1
22 . 5 PRO C C 175.244 . 1
23 . 5 PRO CB C 30.921 . 1
24 . 6 LYS H H 9.081 . 1
25 . 6 LYS N N 124.198 . 1
26 . 6 LYS CA C 53.184 . 1
27 . 6 LYS HA H 5.181 . 1
28 . 6 LYS C C 176.55 . 1
29 . 6 LYS CB C 30.921 . 1
30 . 6 LYS HG2 H 1.483 . 1
31 . 6 LYS HG3 H 1.483 . 1
32 . 6 LYS HD2 H 1.715 . 1
33 . 6 LYS HD3 H 1.715 . 1
34 . 7 PRO CA C 64.049 . 1
35 . 7 PRO HA H 4.534 . 1
36 . 7 PRO C C 177.431 . 1
37 . 7 PRO CB C 31.422 . 1
38 . 7 PRO HB2 H 1.947 . 2
39 . 7 PRO HB3 H 2.446 . 2
40 . 7 PRO HG2 H 1.886 . 1
41 . 7 PRO HG3 H 1.886 . 1
42 . 7 PRO HD2 H 3.893 . 1
43 . 7 PRO HD3 H 3.893 . 1
44 . 8 GLY H H 9.054 . 1
45 . 8 GLY N N 113.884 . 1
46 . 8 GLY CA C 44.902 . 1
47 . 8 GLY HA2 H 4.363 . 2
48 . 8 GLY HA3 H 3.873 . 2
49 . 8 GLY C C 173.71 . 1
50 . 9 ASP H H 8.39 . 1
51 . 9 ASP N N 121.698 . 1
52 . 9 ASP CA C 53.735 . 1
53 . 9 ASP HA H 4.581 . 1
54 . 9 ASP C C 175.869 . 1
55 . 9 ASP CB C 41.288 . 1
56 . 9 ASP HB2 H 2.629 . 2
57 . 9 ASP HB3 H 2.947 . 2
58 . 10 ILE H H 8.475 . 1
59 . 10 ILE N N 122.01 . 1
60 . 10 ILE CA C 59.39 . 1
61 . 10 ILE HA H 4.254 . 1
62 . 10 ILE C C 176.494 . 1
63 . 10 ILE CB C 37.61 . 1
64 . 10 ILE HB H 1.693 . 1
65 . 10 ILE CG2 C 17.53 . 1
66 . 10 ILE HG2 H 1.366 . 1
67 . 10 ILE CG1 C 27.59 . 1
68 . 10 ILE HG12 H 1.128 . 1
69 . 10 ILE HG13 H 1.128 . 1
70 . 10 ILE CD1 C 14.18 . 1
71 . 10 ILE HD1 H 0.705 . 1
72 . 11 PHE H H 7.91 . 1
73 . 11 PHE N N 126.073 . 1
74 . 11 PHE CA C 54.81 . 1
75 . 11 PHE HA H 5.072 . 1
76 . 11 PHE C C 175.869 . 1
77 . 11 PHE CB C 41.248 . 1
78 . 11 PHE HB2 H 1.748 . 1
79 . 11 PHE HB3 H 1.748 . 1
80 . 11 PHE HD1 H 7.065 . 1
81 . 11 PHE HD2 H 7.065 . 1
82 . 11 PHE HE1 H 6.805 . 1
83 . 11 PHE HE2 H 6.805 . 1
84 . 11 PHE HZ H 7.367 . 1
85 . 12 GLU H H 8.563 . 1
86 . 12 GLU N N 118.885 . 1
87 . 12 GLU CA C 53.638 . 1
88 . 12 GLU HA H 5.072 . 1
89 . 12 GLU C C 175.869 . 1
90 . 12 GLU CB C 33.038 . 1
91 . 12 GLU HB2 H 3.764 . 1
92 . 12 GLU HB3 H 3.764 . 1
93 . 12 GLU HG2 H 4.69 . 1
94 . 12 GLU HG3 H 4.69 . 1
95 . 13 VAL H H 8.631 . 1
96 . 13 VAL N N 120.135 . 1
97 . 13 VAL CA C 60.914 . 1
98 . 13 VAL HA H 4.69 . 1
99 . 13 VAL C C 173.056 . 1
100 . 13 VAL CB C 36.086 . 1
101 . 13 VAL HB H 4.091 . 1
102 . 13 VAL CG1 C 21.14 . 1
103 . 13 VAL HG1 H 0.767 . 1
104 . 13 VAL HG2 H 1.802 . 1
105 . 14 GLU H H 7.869 . 1
106 . 14 GLU N N 126.073 . 1
107 . 14 GLU CA C 54.228 . 1
108 . 14 GLU HA H 4.908 . 1
109 . 14 GLU C C 176.33 . 1
110 . 14 GLU CB C 30.431 . 1
111 . 14 GLU HB2 H 1.802 . 1
112 . 14 GLU HB3 H 1.802 . 1
113 . 14 GLU HG2 H 2.038 . 1
114 . 14 GLU HG3 H 2.038 . 1
115 . 15 LEU H H 8.904 . 1
116 . 15 LEU N N 126.386 . 1
117 . 15 LEU CA C 52.719 . 1
118 . 15 LEU HA H 4.636 . 1
119 . 15 LEU C C 173.681 . 1
120 . 15 LEU CB C 45.443 . 1
121 . 15 LEU HB2 H 1.248 . 2
122 . 15 LEU HB3 H 1.388 . 2
123 . 15 LEU HD1 H 0.713 . 1
124 . 15 LEU HD2 H 0.713 . 1
125 . 16 ALA H H 8.543 . 1
126 . 16 ALA N N 126.699 . 1
127 . 16 ALA CA C 49.4 . 1
128 . 16 ALA HA H 5.072 . 1
129 . 16 ALA C C 177.12 . 1
130 . 16 ALA CB C 19.015 . 1
131 . 16 ALA HB H 1.312 . 1
132 . 17 LYS H H 8.536 . 1
133 . 17 LYS N N 120.135 . 1
134 . 17 LYS CA C 57.505 . 1
135 . 17 LYS HA H 4.581 . 1
136 . 17 LYS C C 176.181 . 1
137 . 17 LYS CB C 34.2 . 1
138 . 17 LYS HB2 H 1.748 . 1
139 . 17 LYS HB3 H 1.748 . 1
140 . 17 LYS HG2 H 1.421 . 1
141 . 17 LYS HG3 H 1.421 . 1
142 . 17 LYS HE2 H 3.764 . 1
143 . 17 LYS HE3 H 3.764 . 1
144 . 18 ASN H H 8.134 . 1
145 . 18 ASN N N 117.322 . 1
146 . 18 ASN CA C 52.26 . 1
147 . 18 ASN HA H 4.854 . 1
148 . 18 ASN C C 174.931 . 1
149 . 18 ASN CB C 40.2 . 1
150 . 18 ASN HB2 H 2.783 . 1
151 . 18 ASN HB3 H 2.783 . 1
152 . 18 ASN CG C 175.96 . 1
153 . 18 ASN ND2 N 113.09 . 1
154 . 19 ASP H H 9.299 . 1
155 . 19 ASP N N 125.761 . 1
156 . 19 ASP CA C 55.32 . 1
157 . 19 ASP HA H 4.63 . 1
158 . 19 ASP C C 175.244 . 1
159 . 19 ASP CB C 38.661 . 1
160 . 19 ASP HB2 H 2.783 . 1
161 . 19 ASP HB3 H 2.783 . 1
162 . 20 ASN H H 8.952 . 1
163 . 20 ASN N N 110.446 . 1
164 . 20 ASN CA C 53.726 . 1
165 . 20 ASN HA H 4.254 . 1
166 . 20 ASN C C 174.306 . 1
167 . 20 ASN CB C 38.183 . 1
168 . 20 ASN HB2 H 2.776 . 2
169 . 20 ASN HB3 H 3.1 . 2
170 . 21 SER H H 7.95 . 1
171 . 21 SER N N 112.009 . 1
172 . 21 SER CA C 55.856 . 1
173 . 21 SER HA H 4.854 . 1
174 . 21 SER C C 176.494 . 1
175 . 21 SER CB C 64.588 . 1
176 . 21 SER HB2 H 3.764 . 1
177 . 21 SER HB3 H 3.764 . 1
178 . 22 LEU H H 9.43 . 1
179 . 22 LEU N N 127.8 . 1
180 . 22 LEU CA C 55.76 . 1
181 . 22 LEU HA H 4.35 . 1
182 . 22 LEU C C 176.806 . 1
183 . 22 LEU CB C 42.846 . 1
184 . 22 LEU HB2 H 1.748 . 1
185 . 22 LEU HB3 H 1.748 . 1
186 . 22 LEU CG C 26.77 . 1
187 . 22 LEU CD1 C 24.63 . 1
188 . 22 LEU HD1 H 0.88 . 1
189 . 22 LEU CD2 C 24.2 . 1
190 . 22 LEU HD2 H 0.71 . 1
191 . 22 LEU HG H 1.475 . 1
192 . 23 GLY H H 8.795 . 1
193 . 23 GLY N N 105.133 . 1
194 . 23 GLY CA C 46.478 . 1
195 . 23 GLY HA2 H 4.145 . 2
196 . 23 GLY HA3 H 3.818 . 2
197 . 23 GLY C C 175.869 . 1
198 . 24 ILE H H 7.705 . 1
199 . 24 ILE N N 114.822 . 1
200 . 24 ILE CA C 59.3 . 1
201 . 24 ILE HA H 5.017 . 1
202 . 24 ILE C C 173.681 . 1
203 . 24 ILE CB C 41.976 . 1
204 . 24 ILE HB H 1.7 . 1
205 . 24 ILE CG2 C 17.53 . 1
206 . 24 ILE HG2 H 0.705 . 1
207 . 24 ILE HD1 H 0.657 . 1
208 . 25 SER H H 8.638 . 1
209 . 25 SER N N 119.51 . 1
210 . 25 SER CA C 55.72 . 1
211 . 25 SER HA H 5.017 . 1
212 . 25 SER C C 174.931 . 1
213 . 25 SER CB C 64.65 . 1
214 . 25 SER HB2 H 3.818 . 1
215 . 25 SER HB3 H 3.818 . 1
216 . 26 VAL H H 9.197 . 1
217 . 26 VAL N N 117.009 . 1
218 . 26 VAL CA C 58.842 . 1
219 . 26 VAL HA H 5.558 . 1
220 . 26 VAL C C 177.119 . 1
221 . 26 VAL CB C 35.031 . 1
222 . 26 VAL HB H 2.06 . 1
223 . 26 VAL HG1 H 0.604 . 1
224 . 26 VAL HG2 H 0.589 . 1
225 . 27 THR H H 9.054 . 1
226 . 27 THR N N 114.197 . 1
227 . 27 THR CA C 59.518 . 1
228 . 27 THR HA H 4.418 . 1
229 . 27 THR C C 170.868 . 1
230 . 27 THR CB C 70.343 . 1
231 . 27 THR HB H 3.927 . 1
232 . 27 THR HG2 H 1.046 . 1
233 . 28 VAL H H 8.066 . 1
234 . 28 VAL N N 123.573 . 1
235 . 28 VAL CA C 60.49 . 1
236 . 28 VAL HA H 3.927 . 1
237 . 28 VAL C C 175.244 . 1
238 . 28 VAL CB C 32.63 . 1
239 . 28 VAL HB H 2.184 . 1
240 . 28 VAL HG1 H 0.876 . 1
241 . 28 VAL HG2 H 1.421 . 1
242 . 29 LEU H H 8.809 . 1
243 . 29 LEU N N 123.573 . 1
244 . 29 LEU CA C 53.23 . 1
245 . 29 LEU HA H 4.363 . 1
246 . 29 LEU C C 175.869 . 1
247 . 29 LEU CB C 43.3 . 1
248 . 29 LEU HB2 H 1.645 . 1
249 . 29 LEU HB3 H 1.645 . 1
250 . 29 LEU CD1 C 24.63 . 1
251 . 29 LEU HD1 H 1.098 . 1
252 . 29 LEU CD2 C 24.2 . 1
253 . 29 LEU HD2 H 0.824 . 1
254 . 29 LEU HG H 1.415 . 1
255 . 30 PHE H H 8.611 . 1
256 . 30 PHE N N 121.073 . 1
257 . 30 PHE CA C 56.82 . 1
258 . 30 PHE HA H 4.581 . 1
259 . 30 PHE C C 174.931 . 1
260 . 30 PHE CB C 39.879 . 1
261 . 30 PHE HB2 H 3.056 . 2
262 . 30 PHE HB3 H 2.783 . 2
263 . 30 PHE HD1 H 7.95 . 1
264 . 30 PHE HD2 H 7.95 . 1
265 . 30 PHE HE1 H 7.127 . 1
266 . 30 PHE HE2 H 7.127 . 1
267 . 30 PHE HZ H 7.279 . 1
268 . 31 ASP H H 8.911 . 1
269 . 31 ASP N N 122.01 . 1
270 . 31 ASP CA C 53.7 . 1
271 . 31 ASP HA H 4.745 . 1
272 . 31 ASP C C 176.86 . 1
273 . 31 ASP CB C 41.258 . 1
274 . 31 ASP HB2 H 2.62 . 1
275 . 31 ASP HB3 H 2.62 . 1
276 . 32 LYS H H 7.962 . 1
277 . 32 LYS N N 112.135 . 1
278 . 32 LYS CA C 55.828 . 1
279 . 32 LYS HA H 4.636 . 1
280 . 32 LYS C C 175.244 . 1
281 . 32 LYS CB C 30.444 . 1
282 . 32 LYS HB2 H 1.77 . 1
283 . 32 LYS HB3 H 1.77 . 1
284 . 32 LYS HD2 H 1.654 . 1
285 . 32 LYS HD3 H 1.654 . 1
286 . 32 LYS HE2 H 3.156 . 1
287 . 32 LYS HE3 H 3.156 . 1
288 . 33 GLY H H 8.727 . 1
289 . 33 GLY N N 112.009 . 1
290 . 33 GLY CA C 44.905 . 1
291 . 33 GLY HA2 H 3.927 . 2
292 . 33 GLY HA3 H 3.709 . 2
293 . 33 GLY C C 174.306 . 1
294 . 34 GLY H H 8.209 . 1
295 . 34 GLY N N 108.883 . 1
296 . 34 GLY CA C 44.918 . 1
297 . 34 GLY HA2 H 3.927 . 1
298 . 34 GLY HA3 H 3.927 . 1
299 . 34 GLY C C 173.993 . 1
300 . 35 VAL H H 8.196 . 1
301 . 35 VAL N N 118.572 . 1
302 . 35 VAL CA C 62.536 . 1
303 . 35 VAL HA H 4.12 . 1
304 . 35 VAL C C 176.181 . 1
305 . 35 VAL CB C 31.986 . 1
306 . 35 VAL HB H 2.02 . 1
307 . 35 VAL HG1 H 0.876 . 1
308 . 35 VAL HG2 H 0.876 . 1
309 . 36 ASN H H 8.645 . 1
310 . 36 ASN N N 120.448 . 1
311 . 36 ASN CA C 52.697 . 1
312 . 36 ASN HA H 4.745 . 1
313 . 36 ASN C C 174.931 . 1
314 . 36 ASN CB C 38.177 . 1
315 . 36 ASN HB2 H 2.764 . 2
316 . 36 ASN HB3 H 2.891 . 2
317 . 37 THR H H 8.039 . 1
318 . 37 THR N N 113.259 . 1
319 . 37 THR CA C 61.515 . 1
320 . 37 THR HA H 3.873 . 1
321 . 37 THR C C 174.306 . 1
322 . 37 THR CB C 69.212 . 1
323 . 37 THR HB H 3.873 . 1
324 . 37 THR HG2 H 1.148 . 1
325 . 38 SER H H 8.386 . 1
326 . 38 SER N N 117.322 . 1
327 . 38 SER CA C 58.42 . 1
328 . 38 SER HA H 4.309 . 1
329 . 38 SER C C 174.306 . 1
330 . 38 SER CB C 63.495 . 1
331 . 38 SER HB2 H 3.873 . 1
332 . 38 SER HB3 H 3.873 . 1
333 . 39 VAL H H 7.971 . 1
334 . 39 VAL N N 120.448 . 1
335 . 39 VAL CA C 61.875 . 1
336 . 39 VAL HA H 4.091 . 1
337 . 39 VAL C C 175.244 . 1
338 . 39 VAL CB C 32.37 . 1
339 . 39 VAL HB H 1.966 . 1
340 . 39 VAL HG1 H 0.822 . 1
341 . 39 VAL HG2 H 0.822 . 1
342 . 40 ARG H H 8.366 . 1
343 . 40 ARG N N 123.884 . 1
344 . 40 ARG CA C 55.278 . 1
345 . 40 ARG HA H 4.309 . 1
346 . 40 ARG C C 175.556 . 1
347 . 40 ARG CB C 30.408 . 1
348 . 40 ARG HB2 H 1.639 . 1
349 . 40 ARG HB3 H 1.639 . 1
350 . 41 HIS H H 8.564 . 1
351 . 41 HIS N N 121.3 . 1
352 . 41 HIS CA C 56.192 . 1
353 . 41 HIS HA H 4.254 . 1
354 . 41 HIS C C 176.806 . 1
355 . 41 HIS CB C 32.426 . 1
356 . 41 HIS HB2 H 1.366 . 2
357 . 41 HIS HB3 H 1.748 . 2
358 . 41 HIS HD2 H 7.13 . 1
359 . 41 HIS HE1 H 7.95 . 1
360 . 42 GLY H H 8.563 . 1
361 . 42 GLY N N 109.508 . 1
362 . 42 GLY CA C 44.835 . 1
363 . 42 GLY HA2 H 3.715 . 1
364 . 42 GLY HA3 H 3.715 . 1
365 . 42 GLY C C 173.056 . 1
366 . 43 GLY H H 8.427 . 1
367 . 43 GLY N N 108.258 . 1
368 . 43 GLY CA C 43.994 . 1
369 . 43 GLY HA2 H 3.929 . 1
370 . 43 GLY HA3 H 3.929 . 1
371 . 43 GLY C C 170.243 . 1
372 . 44 ILE H H 8.502 . 1
373 . 44 ILE N N 120.76 . 1
374 . 44 ILE CA C 57.3 . 1
375 . 44 ILE HA H 4.636 . 1
376 . 44 ILE C C 176.84 . 1
377 . 44 ILE CB C 35.181 . 1
378 . 44 ILE HB H 2.129 . 1
379 . 44 ILE HG2 H 0.604 . 1
380 . 45 TYR H H 9.081 . 1
381 . 45 TYR N N 124.198 . 1
382 . 45 TYR CA C 55.727 . 1
383 . 45 TYR HA H 5.181 . 1
384 . 45 TYR C C 175.869 . 1
385 . 45 TYR CB C 42.37 . 1
386 . 45 TYR HB2 H 2.403 . 2
387 . 45 TYR HB3 H 3.149 . 2
388 . 45 TYR HD1 H 6.98 . 1
389 . 45 TYR HD2 H 6.98 . 1
390 . 45 TYR HE1 H 6.772 . 1
391 . 45 TYR HE2 H 6.772 . 1
392 . 45 TYR HH H 9.95 . 1
393 . 46 VAL H H 9.224 . 1
394 . 46 VAL N N 119.51 . 1
395 . 46 VAL CA C 63.552 . 1
396 . 46 VAL HA H 3.818 . 1
397 . 46 VAL C C 175.556 . 1
398 . 46 VAL CB C 30.954 . 1
399 . 46 VAL HB H 2.06 . 1
400 . 46 VAL HG1 H 0.604 . 1
401 . 46 VAL HG2 H 0.604 . 1
402 . 47 LYS H H 9.544 . 1
403 . 47 LYS N N 134.825 . 1
404 . 47 LYS CA C 56.872 . 1
405 . 47 LYS HA H 4.23 . 1
406 . 47 LYS C C 174.618 . 1
407 . 47 LYS CB C 33.5 . 1
408 . 47 LYS HG2 H 1.53 . 1
409 . 47 LYS HG3 H 1.53 . 1
410 . 48 ALA H H 7.508 . 1
411 . 48 ALA N N 117.009 . 1
412 . 48 ALA CA C 51.14 . 1
413 . 48 ALA HA H 4.19 . 1
414 . 48 ALA C C 175.244 . 1
415 . 48 ALA CB C 21.792 . 1
416 . 48 ALA HB H 1.257 . 1
417 . 49 VAL H H 8.727 . 1
418 . 49 VAL N N 121.073 . 1
419 . 49 VAL CA C 61.431 . 1
420 . 49 VAL HA H 4.2 . 1
421 . 49 VAL C C 175.556 . 1
422 . 49 VAL CB C 31.388 . 1
423 . 49 VAL HB H 1.966 . 1
424 . 49 VAL HG1 H 0.658 . 1
425 . 49 VAL HG2 H 0.658 . 1
426 . 50 ILE H H 7.882 . 1
427 . 50 ILE N N 128.886 . 1
428 . 50 ILE CA C 58.338 . 1
429 . 50 ILE HA H 4.2 . 1
430 . 50 ILE C C 176.84 . 1
431 . 50 ILE CB C 37.397 . 1
432 . 50 ILE HB H 1.584 . 1
433 . 50 ILE CG2 C 17.53 . 1
434 . 50 ILE HG2 H 0.849 . 1
435 . 50 ILE CG1 C 27.59 . 1
436 . 50 ILE CD1 C 14.18 . 1
437 . 50 ILE HD1 H 0.801 . 1
438 . 51 PRO CA C 63.975 . 1
439 . 51 PRO HA H 4.472 . 1
440 . 51 PRO C C 177.119 . 1
441 . 51 PRO CB C 31.4 . 1
442 . 51 PRO HB2 H 2.347 . 1
443 . 51 PRO HB3 H 2.347 . 1
444 . 51 PRO HG2 H 1.857 . 1
445 . 51 PRO HG3 H 1.857 . 1
446 . 52 GLN H H 9.408 . 1
447 . 52 GLN N N 116.697 . 1
448 . 52 GLN CA C 57.79 . 1
449 . 52 GLN HA H 3.818 . 1
450 . 52 GLN C C 175.244 . 1
451 . 52 GLN CB C 26.309 . 1
452 . 52 GLN CG C 33.63 . 1
453 . 52 GLN HG2 H 2.347 . 1
454 . 52 GLN HG3 H 2.347 . 1
455 . 52 GLN CD C 177.66 . 1
456 . 52 GLN NE2 N 111.61 . 1
457 . 53 GLY H H 7.855 . 1
458 . 53 GLY N N 106.07 . 1
459 . 53 GLY CA C 44.39 . 1
460 . 53 GLY HA2 H 4.309 . 1
461 . 53 GLY HA3 H 4.309 . 1
462 . 53 GLY C C 174.306 . 1
463 . 54 ALA H H 8.973 . 1
464 . 54 ALA N N 120.114 . 1
465 . 54 ALA CA C 54.517 . 1
466 . 54 ALA HA H 4.036 . 1
467 . 54 ALA C C 174.306 . 1
468 . 54 ALA CB C 18.265 . 1
469 . 54 ALA HB H 1.496 . 1
470 . 55 ALA H H 7.848 . 1
471 . 55 ALA N N 119.197 . 1
472 . 55 ALA CA C 54.367 . 1
473 . 55 ALA HA H 4.036 . 1
474 . 55 ALA C C 180.557 . 1
475 . 55 ALA CB C 18.265 . 1
476 . 55 ALA HB H 1.257 . 1
477 . 56 GLU H H 9.401 . 1
478 . 56 GLU N N 124.511 . 1
479 . 56 GLU CA C 59.389 . 1
480 . 56 GLU HA H 3.764 . 1
481 . 56 GLU C C 180.557 . 1
482 . 56 GLU CB C 29.372 . 1
483 . 56 GLU HB2 H 2.057 . 1
484 . 56 GLU HB3 H 2.057 . 1
485 . 57 SER H H 7.99 . 1
486 . 57 SER N N 113.048 . 1
487 . 57 SER CA C 60.941 . 1
488 . 57 SER HA H 4.036 . 1
489 . 57 SER C C 177.744 . 1
490 . 57 SER CB C 62.519 . 1
491 . 57 SER HB2 H 3.873 . 1
492 . 57 SER HB3 H 3.873 . 1
493 . 58 ASP H H 7.664 . 1
494 . 58 ASP N N 119.822 . 1
495 . 58 ASP CA C 56.77 . 1
496 . 58 ASP HA H 4.363 . 1
497 . 58 ASP C C 175.556 . 1
498 . 58 ASP CB C 43.934 . 1
499 . 58 ASP HB2 H 2.685 . 1
500 . 58 ASP HB3 H 2.565 . 1
501 . 59 GLY H H 7.392 . 1
502 . 59 GLY N N 102.632 . 1
503 . 59 GLY CA C 45.901 . 1
504 . 59 GLY HA2 H 4.036 . 2
505 . 59 GLY HA3 H 3.873 . 2
506 . 59 GLY C C 177.431 . 1
507 . 60 ARG H H 7.957 . 1
508 . 60 ARG N N 117.322 . 1
509 . 60 ARG CA C 57.4 . 1
510 . 60 ARG HA H 4.309 . 1
511 . 60 ARG C C 174.618 . 1
512 . 60 ARG CB C 32.47 . 1
513 . 60 ARG HB2 H 1.966 . 1
514 . 60 ARG HB3 H 1.966 . 1
515 . 60 ARG HG2 H 1.312 . 1
516 . 60 ARG HG3 H 1.312 . 1
517 . 61 ILE H H 8.318 . 1
518 . 61 ILE N N 120.135 . 1
519 . 61 ILE CA C 60.966 . 1
520 . 61 ILE HA H 4.2 . 1
521 . 61 ILE C C 175.556 . 1
522 . 61 ILE CB C 39.128 . 1
523 . 61 ILE HB H 1.756 . 1
524 . 61 ILE HG2 H 0.896 . 1
525 . 61 ILE HG12 H 1.429 . 2
526 . 61 ILE HG13 H 1.366 . 2
527 . 61 ILE HD1 H 0.767 . 1
528 . 62 HIS H H 8.996 . 1
529 . 62 HIS N N 122.684 . 1
530 . 62 HIS CA C 54.785 . 1
531 . 62 HIS HA H 4.821 . 1
532 . 62 HIS C C 174.306 . 1
533 . 62 HIS CB C 33.457 . 1
534 . 62 HIS HB2 H 2.855 . 2
535 . 62 HIS HB3 H 3.251 . 2
536 . 63 LYS H H 8.71 . 1
537 . 63 LYS N N 120.114 . 1
538 . 63 LYS CA C 57.896 . 1
539 . 63 LYS HA H 4.364 . 1
540 . 63 LYS C C 174.306 . 1
541 . 63 LYS CB C 31.924 . 1
542 . 63 LYS HB2 H 1.756 . 2
543 . 63 LYS HB3 H 1.879 . 2
544 . 63 LYS HG2 H 1.442 . 1
545 . 63 LYS HG3 H 1.442 . 1
546 . 63 LYS HD2 H 1.661 . 1
547 . 63 LYS HD3 H 1.661 . 1
548 . 64 GLY H H 9.124 . 1
549 . 64 GLY N N 114.333 . 1
550 . 64 GLY CA C 44.43 . 1
551 . 64 GLY HA2 H 4.671 . 2
552 . 64 GLY HA3 H 3.849 . 2
553 . 64 GLY C C 176.806 . 1
554 . 65 ASP H H 7.98 . 1
555 . 65 ASP N N 121.39 . 1
556 . 65 ASP CA C 55.24 . 1
557 . 65 ASP HA H 4.951 . 1
558 . 65 ASP C C 173.993 . 1
559 . 65 ASP CB C 40.69 . 1
560 . 65 ASP HB2 H 2.61 . 2
561 . 65 ASP HB3 H 2.719 . 2
562 . 66 ARG H H 8.989 . 1
563 . 66 ARG N N 122.684 . 1
564 . 66 ARG CA C 54.36 . 1
565 . 66 ARG HA H 4.381 . 1
566 . 66 ARG C C 174.306 . 1
567 . 66 ARG CB C 33.48 . 1
568 . 66 ARG HB2 H 1.684 . 1
569 . 66 ARG HB3 H 1.684 . 1
570 . 66 ARG HG2 H 1.422 . 1
571 . 66 ARG HG3 H 1.422 . 1
572 . 66 ARG HD2 H 2.58 . 1
573 . 66 ARG HD3 H 2.58 . 1
574 . 67 VAL H H 8.98 . 1
575 . 67 VAL N N 126.073 . 1
576 . 67 VAL CA C 61.73 . 1
577 . 67 VAL HA H 3.873 . 1
578 . 67 VAL C C 175.244 . 1
579 . 67 VAL CB C 30.4 . 1
580 . 67 VAL HB H 1.748 . 1
581 . 67 VAL HG1 H 0.594 . 1
582 . 67 VAL HG2 H 0.594 . 1
583 . 68 LEU H H 9.17 . 1
584 . 68 LEU N N 127.011 . 1
585 . 68 LEU CA C 56.342 . 1
586 . 68 LEU HA H 4.2 . 1
587 . 68 LEU C C 173.993 . 1
588 . 68 LEU CB C 41.794 . 1
589 . 68 LEU HG H 1.312 . 1
590 . 69 ALA H H 7.787 . 1
591 . 69 ALA N N 118.572 . 1
592 . 69 ALA CA C 51.59 . 1
593 . 69 ALA HA H 4.963 . 1
594 . 69 ALA C C 178.369 . 1
595 . 69 ALA CB C 21.72 . 1
596 . 69 ALA HB H 1.04 . 1
597 . 70 VAL H H 8.202 . 1
598 . 70 VAL N N 120.76 . 1
599 . 70 VAL CA C 60.02 . 1
600 . 70 VAL HA H 4.472 . 1
601 . 70 VAL C C 178.369 . 1
602 . 70 VAL CB C 33.453 . 1
603 . 70 VAL HB H 1.693 . 1
604 . 70 VAL HG1 H 0.658 . 1
605 . 70 VAL HG2 H 0.604 . 1
606 . 71 ASN H H 10.45 . 1
607 . 71 ASN N N 128.886 . 1
608 . 71 ASN CA C 53.663 . 1
609 . 71 ASN C C 175.244 . 1
610 . 71 ASN CB C 36.541 . 1
611 . 71 ASN HB2 H 3.11 . 1
612 . 71 ASN HB3 H 3.11 . 1
613 . 72 GLY H H 9.108 . 1
614 . 72 GLY N N 102.945 . 1
615 . 72 GLY CA C 44.9 . 1
616 . 72 GLY HA2 H 4.036 . 2
617 . 72 GLY HA3 H 3.491 . 2
618 . 72 GLY C C 174.931 . 1
619 . 73 VAL H H 8.066 . 1
620 . 73 VAL N N 123.886 . 1
621 . 73 VAL CA C 61.978 . 1
622 . 73 VAL HA H 3.982 . 1
623 . 73 VAL C C 173.681 . 1
624 . 73 VAL CB C 31.484 . 1
625 . 73 VAL HB H 2.184 . 1
626 . 73 VAL HG1 H 0.931 . 1
627 . 73 VAL HG2 H 0.931 . 1
628 . 74 SER H H 8.661 . 1
629 . 74 SER N N 120.114 . 1
630 . 74 SER CA C 57.83 . 1
631 . 74 SER HA H 4.569 . 1
632 . 74 SER C C 173.368 . 1
633 . 74 SER CB C 63.06 . 1
634 . 74 SER HB2 H 3.879 . 1
635 . 74 SER HB3 H 3.879 . 1
636 . 75 LEU H H 8.243 . 1
637 . 75 LEU N N 125.448 . 1
638 . 75 LEU CA C 53.28 . 1
639 . 75 LEU HA H 4.363 . 1
640 . 75 LEU C C 176.181 . 1
641 . 75 LEU CB C 40.788 . 1
642 . 75 LEU HB2 H 1.911 . 2
643 . 75 LEU HB3 H 1.693 . 2
644 . 75 LEU HG H 1.421 . 1
645 . 76 GLU H H 8.284 . 1
646 . 76 GLU N N 123.261 . 1
647 . 76 GLU CA C 58.2 . 1
648 . 76 GLU HA H 4.036 . 1
649 . 76 GLU C C 176.494 . 1
650 . 76 GLU CB C 28.791 . 1
651 . 76 GLU HB2 H 1.911 . 1
652 . 76 GLU HB3 H 1.911 . 1
653 . 77 GLY H H 8.829 . 1
654 . 77 GLY N N 115.134 . 1
655 . 77 GLY CA C 44.96 . 1
656 . 77 GLY HA2 H 4.036 . 2
657 . 77 GLY HA3 H 3.655 . 2
658 . 77 GLY C C 177.431 . 1
659 . 78 ALA H H 7.726 . 1
660 . 78 ALA N N 122.948 . 1
661 . 78 ALA CA C 51.965 . 1
662 . 78 ALA HA H 4.418 . 1
663 . 78 ALA C C 173.368 . 1
664 . 78 ALA CB C 19.39 . 1
665 . 78 ALA HB H 1.312 . 1
666 . 79 THR H H 8.032 . 1
667 . 79 THR N N 109.508 . 1
668 . 79 THR CA C 59.9 . 1
669 . 79 THR HA H 4.745 . 1
670 . 79 THR C C 178.057 . 1
671 . 79 THR CB C 70.7 . 1
672 . 79 THR HB H 4.473 . 1
673 . 79 THR HG2 H 1.312 . 1
674 . 80 HIS H H 9.204 . 1
675 . 80 HIS N N 120.76 . 1
676 . 80 HIS CA C 61.18 . 1
677 . 80 HIS HA H 3.818 . 1
678 . 80 HIS C C 174.618 . 1
679 . 80 HIS CB C 30.9 . 1
680 . 80 HIS HB2 H 3.164 . 1
681 . 80 HIS HB3 H 3.164 . 1
682 . 80 HIS HD2 H 6.728 . 1
683 . 80 HIS HE1 H 7.804 . 1
684 . 81 LYS H H 8.448 . 1
685 . 81 LYS N N 116.697 . 1
686 . 81 LYS CA C 59.4 . 1
687 . 81 LYS HA H 3.818 . 1
688 . 81 LYS C C 176.494 . 1
689 . 81 LYS CB C 32.5 . 1
690 . 81 LYS HB2 H 1.913 . 2
691 . 81 LYS HB3 H 1.722 . 2
692 . 81 LYS HG2 H 1.367 . 1
693 . 81 LYS HG3 H 1.367 . 1
694 . 82 GLN H H 7.705 . 1
695 . 82 GLN N N 117.322 . 1
696 . 82 GLN CA C 57.845 . 1
697 . 82 GLN HA H 4.036 . 1
698 . 82 GLN C C 178.369 . 1
699 . 82 GLN CB C 28.396 . 1
700 . 82 GLN HB2 H 1.911 . 2
701 . 82 GLN HB3 H 1.966 . 2
702 . 82 GLN HG2 H 2.238 . 1
703 . 82 GLN HG3 H 2.238 . 1
704 . 83 ALA H H 8.72 . 1
705 . 83 ALA N N 124.198 . 1
706 . 83 ALA CA C 55.343 . 1
707 . 83 ALA HA H 3.818 . 1
708 . 83 ALA C C 179.307 . 1
709 . 83 ALA CB C 18.42 . 1
710 . 83 ALA HB H 1.312 . 1
711 . 84 VAL H H 8.325 . 1
712 . 84 VAL N N 116.697 . 1
713 . 84 VAL CA C 66.7 . 1
714 . 84 VAL HA H 3.382 . 1
715 . 84 VAL C C 178.057 . 1
716 . 84 VAL CB C 31.3 . 1
717 . 84 VAL HB H 1.966 . 1
718 . 84 VAL HG1 H 0.713 . 1
719 . 84 VAL HG2 H 0.767 . 1
720 . 85 GLU H H 8.134 . 1
721 . 85 GLU N N 120.135 . 1
722 . 85 GLU CA C 58.91 . 1
723 . 85 GLU HA H 3.982 . 1
724 . 85 GLU C C 178.994 . 1
725 . 85 GLU CB C 28.7 . 1
726 . 85 GLU HB2 H 2.02 . 2
727 . 85 GLU HB3 H 2.075 . 2
728 . 85 GLU HG2 H 2.302 . 2
729 . 85 GLU HG3 H 2.371 . 2
730 . 86 THR H H 8.248 . 1
731 . 86 THR N N 117.009 . 1
732 . 86 THR CA C 67.802 . 1
733 . 86 THR HA H 4.145 . 1
734 . 86 THR C C 174.931 . 1
735 . 86 THR CB C 66.677 . 1
736 . 86 THR HB H 3.824 . 1
737 . 86 THR HG2 H 1.04 . 1
738 . 87 LEU H H 7.903 . 1
739 . 87 LEU N N 119.51 . 1
740 . 87 LEU CA C 57.7 . 1
741 . 87 LEU HA H 3.818 . 1
742 . 87 LEU C C 176.494 . 1
743 . 87 LEU CB C 41.247 . 1
744 . 87 LEU HB2 H 1.857 . 1
745 . 87 LEU HB3 H 1.857 . 1
746 . 87 LEU HG H 1.366 . 1
747 . 88 ARG H H 8.202 . 1
748 . 88 ARG N N 120.76 . 1
749 . 88 ARG CA C 58.27 . 1
750 . 88 ARG HA H 4.036 . 1
751 . 88 ARG C C 178.369 . 1
752 . 88 ARG CB C 30.274 . 1
753 . 88 ARG HB2 H 1.857 . 1
754 . 88 ARG HB3 H 1.857 . 1
755 . 89 ASN H H 7.814 . 1
756 . 89 ASN N N 119.197 . 1
757 . 89 ASN CA C 52.29 . 1
758 . 89 ASN HA H 4.908 . 1
759 . 89 ASN C C 177.744 . 1
760 . 89 ASN CB C 36.654 . 1
761 . 89 ASN HB2 H 2.729 . 2
762 . 89 ASN HB3 H 2.947 . 2
763 . 90 THR H H 7.685 . 1
764 . 90 THR N N 109.821 . 1
765 . 90 THR CA C 59.471 . 1
766 . 90 THR HA H 4.363 . 1
767 . 90 THR C C 174.618 . 1
768 . 90 THR CB C 72.3 . 1
769 . 90 THR HB H 4.282 . 1
770 . 90 THR CG2 C 21.7 . 1
771 . 90 THR HG2 H 1.203 . 1
772 . 91 GLY H H 8.495 . 1
773 . 91 GLY N N 109.508 . 1
774 . 91 GLY CA C 43.559 . 1
775 . 91 GLY HA2 H 4.363 . 2
776 . 91 GLY HA3 H 3.709 . 2
777 . 91 GLY C C 174.931 . 1
778 . 92 GLN H H 8.264 . 1
779 . 92 GLN N N 117.322 . 1
780 . 92 GLN CA C 57.8 . 1
781 . 92 GLN HA H 3.927 . 1
782 . 92 GLN C C 173.494 . 1
783 . 92 GLN CB C 28.47 . 1
784 . 92 GLN HB2 H 2.075 . 1
785 . 92 GLN HB3 H 2.075 . 1
786 . 92 GLN HG2 H 2.402 . 1
787 . 92 GLN HG3 H 2.402 . 1
788 . 93 VAL H H 7.78 . 1
789 . 93 VAL N N 116.196 . 1
790 . 93 VAL CA C 61.047 . 1
791 . 93 VAL HA H 4.636 . 1
792 . 93 VAL C C 174.931 . 1
793 . 93 VAL CB C 32.676 . 1
794 . 93 VAL HB H 1.802 . 1
795 . 93 VAL HG1 H 0.822 . 1
796 . 93 VAL HG2 H 0.658 . 1
797 . 94 VAL H H 9.061 . 1
798 . 94 VAL N N 128.574 . 1
799 . 94 VAL CA C 60.75 . 1
800 . 94 VAL HA H 4.363 . 1
801 . 94 VAL C C 173.056 . 1
802 . 94 VAL CB C 34.4 . 1
803 . 94 VAL HB H 1.802 . 1
804 . 94 VAL HG1 H 0.822 . 1
805 . 94 VAL HG2 H 0.93 . 1
806 . 95 HIS H H 8.788 . 1
807 . 95 HIS N N 126.073 . 1
808 . 95 HIS CA C 55.643 . 1
809 . 95 HIS HA H 4.963 . 1
810 . 95 HIS CB C 31.249 . 1
811 . 95 HIS HB2 H 3.11 . 1
812 . 95 HIS HB3 H 3.11 . 1
813 . 95 HIS HD2 H 7.028 . 1
814 . 95 HIS HE1 H 7.613 . 1
815 . 96 LEU H H 9.054 . 1
816 . 96 LEU N N 126.699 . 1
817 . 96 LEU CA C 53.091 . 1
818 . 96 LEU HA H 4.963 . 1
819 . 96 LEU C C 173.993 . 1
820 . 96 LEU CB C 44.6 . 1
821 . 96 LEU HB2 H 1.606 . 2
822 . 96 LEU HB3 H 1.53 . 2
823 . 96 LEU HD1 H 0.719 . 1
824 . 96 LEU HD2 H 0.651 . 1
825 . 96 LEU HG H 1.019 . 1
826 . 97 LEU H H 8.053 . 1
827 . 97 LEU N N 124.511 . 1
828 . 97 LEU CA C 53.16 . 1
829 . 97 LEU HA H 4.69 . 1
830 . 97 LEU C C 173.056 . 1
831 . 97 LEU CB C 44.985 . 1
832 . 97 LEU HB2 H 1.388 . 2
833 . 97 LEU HB3 H 1.748 . 2
834 . 97 LEU HD1 H 0.76 . 1
835 . 97 LEU HD2 H 0.76 . 1
836 . 97 LEU HG H 1.279 . 1
837 . 98 LEU H H 8.924 . 1
838 . 98 LEU N N 127.324 . 1
839 . 98 LEU CA C 53.8 . 1
840 . 98 LEU HA H 5.235 . 1
841 . 98 LEU C C 174.306 . 1
842 . 98 LEU CB C 45.6 . 1
843 . 98 LEU HD1 H 0.931 . 1
844 . 98 LEU HD2 H 0.168 . 1
845 . 98 LEU HG H 1.203 . 1
846 . 99 GLU H H 8.815 . 1
847 . 99 GLU N N 118.885 . 1
848 . 99 GLU CA C 53.24 . 1
849 . 99 GLU HA H 5.072 . 1
850 . 99 GLU C C 173.368 . 1
851 . 99 GLU CB C 33.5 . 1
852 . 99 GLU HB2 H 1.911 . 1
853 . 99 GLU HB3 H 1.911 . 1
854 . 100 LYS H H 9.376 . 1
855 . 100 LYS N N 128.886 . 1
856 . 100 LYS CA C 55.57 . 1
857 . 100 LYS HA H 4.363 . 1
858 . 100 LYS CB C 31.4 . 1
859 . 100 LYS HB2 H 1.75 . 2
860 . 100 LYS HB3 H 2.293 . 2
861 . 100 LYS HG2 H 1.436 . 1
862 . 100 LYS HG3 H 1.436 . 1
863 . 100 LYS HD2 H 1.584 . 1
864 . 100 LYS HD3 H 1.584 . 1
865 . 100 LYS HE2 H 1.985 . 1
866 . 100 LYS HE3 H 1.985 . 1
867 . 101 GLY H H 9.742 . 1
868 . 101 GLY N N 117.947 . 1
869 . 101 GLY CA C 44.835 . 1
870 . 101 GLY HA2 H 4.254 . 2
871 . 101 GLY HA3 H 3.818 . 2
872 . 101 GLY C C 177.744 . 1
873 . 102 GLN H H 8.291 . 1
874 . 102 GLN N N 116.697 . 1
875 . 102 GLN CA C 54.73 . 1
876 . 102 GLN HA H 4.254 . 1
877 . 102 GLN C C 172.868 . 1
878 . 102 GLN CB C 29.39 . 1
879 . 102 GLN HB2 H 1.857 . 1
880 . 102 GLN HB3 H 1.857 . 1
881 . 102 GLN HG2 H 2.347 . 1
882 . 102 GLN HG3 H 2.347 . 1
883 . 103 SER H H 8.535 . 1
884 . 103 SER N N 118.19 . 1
885 . 103 SER CA C 56.331 . 1
886 . 103 SER HA H 4.671 . 1
887 . 103 SER CB C 62.532 . 1
888 . 103 SER HB2 H 3.804 . 1
889 . 103 SER HB3 H 3.804 . 1
890 . 104 PRO CA C 63.019 . 1
891 . 104 PRO HA H 4.472 . 1
892 . 104 PRO CB C 31.439 . 1
893 . 104 PRO HB2 H 1.941 . 2
894 . 104 PRO HB3 H 2.238 . 2
895 . 104 PRO HG2 H 1.911 . 1
896 . 104 PRO HG3 H 1.911 . 1
897 . 104 PRO HD2 H 3.764 . 1
898 . 104 PRO HD3 H 3.764 . 1
899 . 105 THR H H 8.277 . 1
900 . 105 THR N N 113.571 . 1
901 . 105 THR CA C 61.423 . 1
902 . 105 THR HA H 4.241 . 1
903 . 105 THR C C 176.806 . 1
904 . 105 THR CB C 69.304 . 1
905 . 105 THR HB H 4.2 . 1
906 . 105 THR HG2 H 1.148 . 1
907 . 106 SER H H 8.257 . 1
908 . 106 SER N N 118.26 . 1
909 . 106 SER CA C 57.85 . 1
910 . 106 SER HA H 4.254 . 1
911 . 106 SER C C 174.306 . 1
912 . 106 SER CB C 63.524 . 1
913 . 106 SER HB2 H 3.818 . 1
914 . 106 SER HB3 H 3.818 . 1
915 . 107 LYS H H 8.427 . 1
916 . 107 LYS N N 123.573 . 1
917 . 107 LYS CA C 55.868 . 1
918 . 107 LYS HA H 4.418 . 1
919 . 107 LYS C C 173.993 . 1
920 . 107 LYS CB C 32.525 . 1
921 . 107 LYS HB2 H 1.879 . 2
922 . 107 LYS HB3 H 1.693 . 2
923 . 107 LYS HG2 H 1.421 . 1
924 . 107 LYS HG3 H 1.421 . 1
925 . 107 LYS HD2 H 1.674 . 1
926 . 107 LYS HD3 H 1.674 . 1
927 . 107 LYS HE2 H 2.978 . 1
928 . 107 LYS HE3 H 2.978 . 1
929 . 108 GLU H H 8.046 . 1
930 . 108 GLU N N 127.011 . 1
931 . 108 GLU HA H 4.309 . 1
932 . 108 GLU C C 175.244 . 1
933 . 108 GLU HB2 H 1.748 . 1
934 . 108 GLU HB3 H 1.748 . 1
935 . 108 GLU HG2 H 2.184 . 1
936 . 108 GLU HG3 H 2.184 . 1
stop_
save_