data_6553
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Specific non-native hydrophobic interactions in a hidden folding intermediate:
implication for protein folding
;
_BMRB_accession_number 6553
_BMRB_flat_file_name bmr6553.str
_Entry_type original
_Submission_date 2005-03-18
_Accession_date 2005-03-31
_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 Feng H. . .
2 Takei T. . .
3 Lipsitz R. . .
4 Tjandra N. . .
5 Bai Y. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
coupling_constants 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 566
"13C chemical shifts" 315
"15N chemical shifts" 113
"coupling constants" 76
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2005-08-30 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
6552 'Multiple Folding Protein'
stop_
_Original_release_date 2005-08-30
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Specific non-native hydrophobic interactions in a hidden folding intermediate:
implications for protein folding
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 14580191
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Feng H. . .
2 Takei J. . .
3 Lipsitz R. . .
4 Tjandra N. . .
5 Bai Y. . .
stop_
_Journal_abbreviation Biochemistry
_Journal_volume 42
_Journal_issue 43
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 12461
_Page_last 12465
_Year 2003
_Details .
loop_
_Keyword
'Berkeley Structural Genomics Center'
BSGC
'Hidden folding Intermediate'
hydrophobic-interactions
non-native
'protein folding'
'Protein Structure Initiative'
PSI
'Rd-apocyt b562'
'Structural Genomics'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_b562
_Saveframe_category molecular_system
_Mol_system_name 'Redesigned apo-cytochrome b562'
_Abbreviation_common 'Redesigned apo-cytochrome b562'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Redesigned apo-cytochrome b562' $b562
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_b562
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'redesigned apo-cytochrome b562'
_Abbreviation_common 'redesigned apo-cytochrome b562'
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 106
_Mol_residue_sequence
;
ADLEDNDETGNDNGKGGEKA
DNAAQVKDALTKMRAAALDA
QKATPPKLEDKSPDSPEMKD
FRHGFDILVGQIDDALKLAN
EGKVKEAQAAAEQLKTTIRA
YNQKYG
;
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 ASP 3 LEU 4 GLU 5 ASP
6 ASN 7 ASP 8 GLU 9 THR 10 GLY
11 ASN 12 ASP 13 ASN 14 GLY 15 LYS
16 GLY 17 GLY 18 GLU 19 LYS 20 ALA
21 ASP 22 ASN 23 ALA 24 ALA 25 GLN
26 VAL 27 LYS 28 ASP 29 ALA 30 LEU
31 THR 32 LYS 33 MET 34 ARG 35 ALA
36 ALA 37 ALA 38 LEU 39 ASP 40 ALA
41 GLN 42 LYS 43 ALA 44 THR 45 PRO
46 PRO 47 LYS 48 LEU 49 GLU 50 ASP
51 LYS 52 SER 53 PRO 54 ASP 55 SER
56 PRO 57 GLU 58 MET 59 LYS 60 ASP
61 PHE 62 ARG 63 HIS 64 GLY 65 PHE
66 ASP 67 ILE 68 LEU 69 VAL 70 GLY
71 GLN 72 ILE 73 ASP 74 ASP 75 ALA
76 LEU 77 LYS 78 LEU 79 ALA 80 ASN
81 GLU 82 GLY 83 LYS 84 VAL 85 LYS
86 GLU 87 ALA 88 GLN 89 ALA 90 ALA
91 ALA 92 GLU 93 GLN 94 LEU 95 LYS
96 THR 97 THR 98 ILE 99 ARG 100 ALA
101 TYR 102 ASN 103 GLN 104 LYS 105 TYR
106 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 6552 b562 100.00 106 97.17 97.17 1.96e-63
PDB 1YZA "The Solution Structure Of A Redesigned Apocytochrome B562 (Rd-Apocyt B562) With The N-Terminal Helix Unfolded" 100.00 106 100.00 100.00 6.50e-68
PDB 1YZC "The Solution Structure Of A Redesigned Apocytochrome B562 (Rd-Apocyt B562) With The N- And A Part Of The C-Terminal Helices Unf" 100.00 106 97.17 97.17 1.96e-63
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$b562 Human 9606 Eukaryota Metazoa Homon 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_name
$b562 'recombinant technology' . . . . .
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
$b562 . mM .
'sodium acetate' . mM .
H2O 92.5 % .
D2O 7.5 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$b562 . mM .
D2O 99 % .
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR
_Saveframe_category software
_Name X-PLOR
_Version XPLOR-NIH-2.9
loop_
_Task
refinement
'structure solution'
stop_
_Details 'Schwieters, C.'
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version 5.0.4
loop_
_Task
processing
stop_
_Details 'Delaglio, F.'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 750
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HSQC'
_Sample_label .
save_
save_3D_15N-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label .
save_
save_3D_13C-separated_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label .
save_
save_HNHA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_3D_HNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label .
save_
save_3D_CBCACONH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCACONH'
_Sample_label .
save_
save_D_HAHBCONH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 'D HAHBCONH'
_Sample_label .
save_
save_3D_HNCO_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label .
save_
save_2D_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_2D_residual_dipolar_expts_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D residual dipolar expts'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCACONH'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 'D HAHBCONH'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D residual dipolar expts'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 4.84 . pH
pressure 1 . atm
temperature 298 . 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
. C 13 . ppm . . . . . .
. H 1 . ppm . . . . . .
. N 15 . ppm . . . . . .
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Redesigned apo-cytochrome b562'
_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 ALA HA H 4.0000 . .
2 . 1 ALA HB H 1.4000 . .
3 . 1 ALA CA C 49.1610 . .
4 . 1 ALA CB C 17.1360 . .
5 . 2 ASP H H 8.6290 . .
6 . 2 ASP HA H 4.6800 . .
7 . 2 ASP HB2 H 2.8100 . .
8 . 2 ASP HB3 H 2.7600 . .
9 . 2 ASP CA C 52.1620 . .
10 . 2 ASP CB C 38.9450 . .
11 . 2 ASP N N 120.4780 . .
12 . 3 LEU H H 8.3110 . .
13 . 3 LEU HA H 4.2400 . .
14 . 3 LEU HB2 H 1.5500 . .
15 . 3 LEU HB3 H 1.5500 . .
16 . 3 LEU HG H 1.3700 . .
17 . 3 LEU HD1 H 0.8700 . .
18 . 3 LEU HD2 H 0.8100 . .
19 . 3 LEU CA C 53.1980 . .
20 . 3 LEU CB C 39.9770 . .
21 . 3 LEU CG C 23.5300 . .
22 . 3 LEU CD1 C 22.5900 . .
23 . 3 LEU CD2 C 22.5900 . .
24 . 3 LEU N N 122.1780 . .
25 . 4 GLU H H 8.3260 . .
26 . 4 GLU HA H 4.2400 . .
27 . 4 GLU HB2 H 1.9400 . .
28 . 4 GLU HB3 H 1.9400 . .
29 . 4 GLU HG2 H 2.2600 . .
30 . 4 GLU HG3 H 2.2600 . .
31 . 4 GLU CA C 54.0210 . .
32 . 4 GLU CB C 27.6890 . .
33 . 4 GLU CG C 35.1000 . .
34 . 4 GLU N N 120.4900 . .
35 . 5 ASP H H 8.2360 . .
36 . 5 ASP HA H 4.5800 . .
37 . 5 ASP HB2 H 2.5700 . .
38 . 5 ASP HB3 H 2.5700 . .
39 . 5 ASP CA C 51.6460 . .
40 . 5 ASP CB C 38.5320 . .
41 . 5 ASP N N 120.6490 . .
42 . 6 ASN H H 8.3030 . .
43 . 6 ASN HA H 4.5800 . .
44 . 6 ASN HB2 H 2.7700 . .
45 . 6 ASN HB3 H 2.6900 . .
46 . 6 ASN HD21 H 7.5240 . .
47 . 6 ASN HD22 H 6.8340 . .
48 . 6 ASN CA C 50.9230 . .
49 . 6 ASN CB C 36.9830 . .
50 . 6 ASN N N 119.0140 . .
51 . 6 ASN ND2 N 113.7010 . .
52 . 7 ASP H H 8.3650 . .
53 . 7 ASP HA H 4.6600 . .
54 . 7 ASP HB2 H 2.6500 . .
55 . 7 ASP HB3 H 2.6500 . .
56 . 7 ASP CA C 52.1620 . .
57 . 7 ASP CB C 38.5320 . .
58 . 7 ASP N N 120.1990 . .
59 . 8 GLU H H 8.3820 . .
60 . 8 GLU HA H 4.3200 . .
61 . 8 GLU HB2 H 1.9400 . .
62 . 8 GLU HB3 H 1.9400 . .
63 . 8 GLU HG2 H 2.2600 . .
64 . 8 GLU HG3 H 2.2600 . .
65 . 8 GLU CA C 54.4340 . .
66 . 8 GLU CB C 27.3790 . .
67 . 8 GLU CG C 33.7500 . .
68 . 8 GLU N N 121.0460 . .
69 . 9 THR H H 8.1690 . .
70 . 9 THR HA H 4.2500 . .
71 . 9 THR HB H 4.2600 . .
72 . 9 THR HG2 H 1.1600 . .
73 . 9 THR CA C 60.1140 . .
74 . 9 THR CB C 67.5490 . .
75 . 9 THR CG2 C 19.5500 . .
76 . 9 THR N N 113.5290 . .
77 . 10 GLY H H 8.3190 . .
78 . 10 GLY HA2 H 3.9100 . .
79 . 10 GLY HA3 H 3.9100 . .
80 . 10 GLY CA C 43.3850 . .
81 . 10 GLY N N 110.5670 . .
82 . 11 ASN H H 8.1840 . .
83 . 11 ASN HA H 4.6800 . .
84 . 11 ASN HB2 H 2.7100 . .
85 . 11 ASN HB3 H 2.7100 . .
86 . 11 ASN HD21 H 7.5230 . .
87 . 11 ASN HD22 H 6.8330 . .
88 . 11 ASN CA C 50.9230 . .
89 . 11 ASN CB C 36.8810 . .
90 . 11 ASN N N 118.2700 . .
91 . 11 ASN ND2 N 112.5560 . .
92 . 12 ASP H H 8.3640 . .
93 . 12 ASP HA H 4.6900 . .
94 . 12 ASP HB2 H 2.6800 . .
95 . 12 ASP HB3 H 2.6800 . .
96 . 12 ASP CA C 52.0590 . .
97 . 12 ASP CB C 38.7380 . .
98 . 12 ASP N N 120.3340 . .
99 . 13 ASN H H 8.3780 . .
100 . 13 ASN HA H 4.6100 . .
101 . 13 ASN HB2 H 2.7800 . .
102 . 13 ASN HB3 H 2.7800 . .
103 . 13 ASN HD21 H 7.5200 . .
104 . 13 ASN HD22 H 6.8560 . .
105 . 13 ASN CA C 51.2230 . .
106 . 13 ASN CB C 36.4660 . .
107 . 13 ASN N N 118.8900 . .
108 . 13 ASN ND2 N 112.3300 . .
109 . 14 GLY H H 8.3900 . .
110 . 14 GLY HA2 H 3.8900 . .
111 . 14 GLY HA3 H 3.8900 . .
112 . 14 GLY CA C 43.5920 . .
113 . 14 GLY N N 108.4350 . .
114 . 15 LYS H H 8.0180 . .
115 . 15 LYS HA H 4.2700 . .
116 . 15 LYS HB2 H 1.7600 . .
117 . 15 LYS HB3 H 1.7600 . .
118 . 15 LYS HG2 H 1.3700 . .
119 . 15 LYS HG3 H 1.3700 . .
120 . 15 LYS HD2 H 1.5200 . .
121 . 15 LYS HD3 H 1.5200 . .
122 . 15 LYS HE2 H 2.9400 . .
123 . 15 LYS CA C 54.1240 . .
124 . 15 LYS CB C 30.5800 . .
125 . 15 LYS CG C 23.1000 . .
126 . 15 LYS CD C 27.5000 . .
127 . 15 LYS CE C 40.4100 . .
128 . 15 LYS N N 120.1620 . .
129 . 16 GLY H H 8.4730 . .
130 . 16 GLY HA2 H 3.9100 . .
131 . 16 GLY HA3 H 3.9100 . .
132 . 16 GLY CA C 43.3850 . .
133 . 16 GLY N N 109.4820 . .
134 . 17 GLY H H 8.2130 . .
135 . 17 GLY HA2 H 3.9200 . .
136 . 17 GLY HA3 H 3.9200 . .
137 . 17 GLY CA C 43.0750 . .
138 . 17 GLY N N 108.5570 . .
139 . 18 GLU H H 8.3090 . .
140 . 18 GLU HA H 4.6300 . .
141 . 18 GLU HB2 H 1.9200 . .
142 . 18 GLU HB3 H 1.9200 . .
143 . 18 GLU HG2 H 2.2400 . .
144 . 18 GLU HG3 H 2.2400 . .
145 . 18 GLU CA C 54.5380 . .
146 . 18 GLU CB C 27.7920 . .
147 . 18 GLU CG C 33.8400 . .
148 . 18 GLU N N 120.2790 . .
149 . 19 LYS H H 8.3280 . .
150 . 19 LYS HA H 4.2400 . .
151 . 19 LYS HB2 H 1.7100 . .
152 . 19 LYS HG2 H 1.3500 . .
153 . 19 LYS HD2 H 1.5400 . .
154 . 19 LYS HE2 H 2.9300 . .
155 . 19 LYS CA C 54.0210 . .
156 . 19 LYS CB C 30.6840 . .
157 . 19 LYS CG C 23.0600 . .
158 . 19 LYS CD C 27.5200 . .
159 . 19 LYS CE C 40.4100 . .
160 . 19 LYS N N 121.9420 . .
161 . 20 ALA H H 8.2090 . .
162 . 20 ALA HA H 4.2500 . .
163 . 20 ALA HB H 1.3100 . .
164 . 20 ALA CA C 50.4070 . .
165 . 20 ALA CB C 17.1560 . .
166 . 20 ALA N N 124.6170 . .
167 . 21 ASP H H 8.2460 . .
168 . 21 ASP HA H 4.5660 . .
169 . 21 ASP HB2 H 2.6530 . .
170 . 21 ASP HB3 H 2.6530 . .
171 . 21 ASP CA C 51.5430 . .
172 . 21 ASP CB C 38.8420 . .
173 . 21 ASP N N 119.7280 . .
174 . 22 ASN H H 8.4190 . .
175 . 22 ASN HA H 4.5600 . .
176 . 22 ASN HB2 H 2.6500 . .
177 . 22 ASN HB3 H 2.7800 . .
178 . 22 ASN HD21 H 7.5520 . .
179 . 22 ASN HD22 H 6.8970 . .
180 . 22 ASN CA C 52.2660 . .
181 . 22 ASN CB C 36.4660 . .
182 . 22 ASN N N 119.7710 . .
183 . 22 ASN ND2 N 111.8370 . .
184 . 23 ALA H H 8.4470 . .
185 . 23 ALA HA H 4.0100 . .
186 . 23 ALA HB H 1.4000 . .
187 . 23 ALA CA C 52.2260 . .
188 . 23 ALA CB C 16.5370 . .
189 . 23 ALA N N 122.5270 . .
190 . 24 ALA H H 7.9520 . .
191 . 24 ALA HA H 3.9200 . .
192 . 24 ALA HB H 1.4800 . .
193 . 24 ALA CA C 53.1950 . .
194 . 24 ALA CB C 16.0210 . .
195 . 24 ALA N N 120.2180 . .
196 . 25 GLN H H 8.0850 . .
197 . 25 GLN HA H 4.0400 . .
198 . 25 GLN HB2 H 2.1200 . .
199 . 25 GLN HB3 H 2.1200 . .
200 . 25 GLN HG2 H 2.4400 . .
201 . 25 GLN HG3 H 2.4400 . .
202 . 25 GLN HE21 H 7.4070 . .
203 . 25 GLN HE22 H 6.8130 . .
204 . 25 GLN CA C 56.9130 . .
205 . 25 GLN CB C 26.1450 . .
206 . 25 GLN CG C 32.4400 . .
207 . 25 GLN N N 117.2660 . .
208 . 25 GLN NE2 N 111.6720 . .
209 . 26 VAL H H 8.0610 . .
210 . 26 VAL HA H 3.9400 . .
211 . 26 VAL HB H 2.0600 . .
212 . 26 VAL HG1 H 0.9200 . .
213 . 26 VAL HG2 H 0.8400 . .
214 . 26 VAL CA C 62.9020 . .
215 . 26 VAL CB C 29.3410 . .
216 . 26 VAL CG1 C 20.2500 . .
217 . 26 VAL CG2 C 20.2500 . .
218 . 26 VAL N N 121.2760 . .
219 . 27 LYS H H 8.1030 . .
220 . 27 LYS HA H 3.7500 . .
221 . 27 LYS HB2 H 1.7500 . .
222 . 27 LYS HB3 H 1.7500 . .
223 . 27 LYS HG2 H 1.5500 . .
224 . 27 LYS HG3 H 1.5500 . .
225 . 27 LYS HD2 H 1.6910 . .
226 . 27 LYS HD3 H 1.6910 . .
227 . 27 LYS HE2 H 2.7600 . .
228 . 27 LYS CA C 58.3580 . .
229 . 27 LYS CB C 29.8580 . .
230 . 27 LYS CG C 26.8150 . .
231 . 27 LYS CD C 28.6900 . .
232 . 27 LYS CE C 39.7300 . .
233 . 27 LYS N N 120.7300 . .
234 . 28 ASP H H 8.1330 . .
235 . 28 ASP HA H 4.3300 . .
236 . 28 ASP HB2 H 2.7200 . .
237 . 28 ASP HB3 H 2.7200 . .
238 . 28 ASP CA C 55.3640 . .
239 . 28 ASP CB C 39.3580 . .
240 . 28 ASP N N 120.8540 . .
241 . 29 ALA H H 7.9500 . .
242 . 29 ALA HA H 4.0200 . .
243 . 29 ALA HB H 1.4600 . .
244 . 29 ALA CA C 52.9890 . .
245 . 29 ALA CB C 15.6070 . .
246 . 29 ALA N N 120.9340 . .
247 . 30 LEU H H 8.3730 . .
248 . 30 LEU HA H 4.0900 . .
249 . 30 LEU HB2 H 2.0300 . .
250 . 30 LEU HB3 H 2.0300 . .
251 . 30 LEU HG H 1.4600 . .
252 . 30 LEU HD1 H 0.8900 . .
253 . 30 LEU HD2 H 0.8100 . .
254 . 30 LEU CA C 55.5700 . .
255 . 30 LEU CB C 40.4940 . .
256 . 30 LEU CG C 25.8000 . .
257 . 30 LEU CD1 C 21.6600 . .
258 . 30 LEU CD2 C 20.7200 . .
259 . 30 LEU N N 118.5070 . .
260 . 31 THR H H 8.5120 . .
261 . 31 THR HA H 3.7300 . .
262 . 31 THR HB H 4.3530 . .
263 . 31 THR HG2 H 1.2300 . .
264 . 31 THR CA C 65.8350 . .
265 . 31 THR CB C 66.7230 . .
266 . 31 THR CG2 C 19.7820 . .
267 . 31 THR N N 116.8770 . .
268 . 32 LYS H H 8.1250 . .
269 . 32 LYS HA H 4.0600 . .
270 . 32 LYS HB2 H 1.8200 . .
271 . 32 LYS HB3 H 1.7800 . .
272 . 32 LYS HG2 H 1.3600 . .
273 . 32 LYS HD2 H 1.5500 . .
274 . 32 LYS HE2 H 2.9300 . .
275 . 32 LYS HZ H 6.9500 . .
276 . 32 LYS CA C 57.6350 . .
277 . 32 LYS CB C 30.2710 . .
278 . 32 LYS CG C 23.5400 . .
279 . 32 LYS CD C 29.1600 . .
280 . 32 LYS CE C 40.1200 . .
281 . 32 LYS N N 123.1180 . .
282 . 33 MET H H 8.0730 . .
283 . 33 MET HA H 4.0400 . .
284 . 33 MET HB2 H 2.0200 . .
285 . 33 MET HB3 H 2.0200 . .
286 . 33 MET HG2 H 2.6700 . .
287 . 33 MET HE H 2.2200 . .
288 . 33 MET CA C 57.1190 . .
289 . 33 MET CB C 32.2330 . .
290 . 33 MET CG C 30.5600 . .
291 . 33 MET N N 120.4470 . .
292 . 34 ARG H H 8.4440 . .
293 . 34 ARG HA H 3.6400 . .
294 . 34 ARG HB2 H 1.9800 . .
295 . 34 ARG HG2 H 1.7600 . .
296 . 34 ARG HD2 H 3.1600 . .
297 . 34 ARG HE H 9.5800 . .
298 . 34 ARG CA C 57.6350 . .
299 . 34 ARG CB C 28.6180 . .
300 . 34 ARG CG C 24.9400 . .
301 . 34 ARG CD C 40.8800 . .
302 . 34 ARG N N 121.3830 . .
303 . 35 ALA H H 7.5280 . .
304 . 35 ALA HA H 4.0100 . .
305 . 35 ALA HB H 1.4400 . .
306 . 35 ALA CA C 52.7820 . .
307 . 35 ALA CB C 15.7110 . .
308 . 35 ALA N N 118.9710 . .
309 . 36 ALA H H 7.8330 . .
310 . 36 ALA HA H 4.1200 . .
311 . 36 ALA HB H 1.4200 . .
312 . 36 ALA CA C 52.3690 . .
313 . 36 ALA CB C 15.7110 . .
314 . 36 ALA N N 119.0850 . .
315 . 37 ALA H H 8.2360 . .
316 . 37 ALA HA H 3.8500 . .
317 . 37 ALA HB H 1.3600 . .
318 . 37 ALA CA C 52.5760 . .
319 . 37 ALA CB C 15.4010 . .
320 . 37 ALA N N 123.7610 . .
321 . 38 LEU H H 7.7690 . .
322 . 38 LEU HA H 3.7600 . .
323 . 38 LEU HB2 H 1.7100 . .
324 . 38 LEU HB3 H 1.7100 . .
325 . 38 LEU HG H 1.3300 . .
326 . 38 LEU HD1 H 0.7600 . .
327 . 38 LEU HD2 H 0.7600 . .
328 . 38 LEU CA C 55.3640 . .
329 . 38 LEU CB C 39.2550 . .
330 . 38 LEU CG C 23.0600 . .
331 . 38 LEU CD1 C 22.0000 . .
332 . 38 LEU CD2 C 20.5000 . .
333 . 38 LEU N N 116.9240 . .
334 . 39 ASP H H 7.7090 . .
335 . 39 ASP HA H 4.3100 . .
336 . 39 ASP HB2 H 2.6100 . .
337 . 39 ASP HB3 H 2.5100 . .
338 . 39 ASP CA C 54.8470 . .
339 . 39 ASP CB C 38.1190 . .
340 . 39 ASP N N 118.6880 . .
341 . 40 ALA H H 7.6780 . .
342 . 40 ALA HA H 3.9800 . .
343 . 40 ALA HB H 1.2400 . .
344 . 40 ALA CA C 52.4720 . .
345 . 40 ALA CB C 16.7430 . .
346 . 40 ALA N N 123.5670 . .
347 . 41 GLN H H 7.4300 . .
348 . 41 GLN HA H 3.5100 . .
349 . 41 GLN HB2 H 1.9700 . .
350 . 41 GLN HB3 H 1.3900 . .
351 . 41 GLN HG2 H 2.2800 . .
352 . 41 GLN HG3 H 2.1400 . .
353 . 41 GLN HE21 H 7.3420 . .
354 . 41 GLN HE22 H 6.7700 . .
355 . 41 GLN CA C 55.3640 . .
356 . 41 GLN CB C 26.8630 . .
357 . 41 GLN CG C 32.4400 . .
358 . 41 GLN N N 115.3570 . .
359 . 41 GLN NE2 N 111.6120 . .
360 . 42 LYS H H 6.9850 . .
361 . 42 LYS HA H 4.2100 . .
362 . 42 LYS HB2 H 1.8700 . .
363 . 42 LYS HB3 H 1.7200 . .
364 . 42 LYS HG2 H 1.3500 . .
365 . 42 LYS HD2 H 1.5100 . .
366 . 42 LYS HE2 H 2.9400 . .
367 . 42 LYS CA C 53.5750 . .
368 . 42 LYS CB C 30.9940 . .
369 . 42 LYS CG C 22.2500 . .
370 . 42 LYS CD C 27.7500 . .
371 . 42 LYS CE C 40.5200 . .
372 . 42 LYS N N 113.5750 . .
373 . 43 ALA H H 7.2920 . .
374 . 43 ALA HA H 4.4300 . .
375 . 43 ALA HB H 1.3600 . .
376 . 43 ALA CA C 48.6520 . .
377 . 43 ALA CB C 18.0860 . .
378 . 43 ALA N N 123.9350 . .
379 . 44 THR H H 8.1430 . .
380 . 44 THR HA H 3.8800 . .
381 . 44 THR HB H 4.3700 . .
382 . 44 THR HG2 H 1.0100 . .
383 . 44 THR CA C 57.6370 . .
384 . 44 THR CB C 67.4450 . .
385 . 44 THR CG2 C 18.8400 . .
386 . 44 THR N N 115.5940 . .
387 . 45 PRO HA H 4.3400 . .
388 . 45 PRO HB2 H 2.2600 . .
389 . 45 PRO HB3 H 1.8100 . .
390 . 45 PRO HG2 H 2.0400 . .
391 . 45 PRO HG3 H 1.9500 . .
392 . 45 PRO HD2 H 3.7800 . .
393 . 45 PRO HD3 H 3.6600 . .
394 . 45 PRO CA C 63.2000 . .
395 . 45 PRO CB C 30.1000 . .
396 . 45 PRO CG C 26.4000 . .
397 . 45 PRO CD C 48.1000 . .
398 . 46 PRO HA H 4.1800 . .
399 . 46 PRO HB2 H 2.3500 . .
400 . 46 PRO HB3 H 2.3500 . .
401 . 46 PRO HG2 H 2.0400 . .
402 . 46 PRO HG3 H 1.9100 . .
403 . 46 PRO HD2 H 3.8700 . .
404 . 46 PRO CA C 63.7280 . .
405 . 46 PRO CB C 30.4770 . .
406 . 46 PRO CG C 26.3400 . .
407 . 46 PRO CD C 48.8400 . .
408 . 47 LYS H H 8.2250 . .
409 . 47 LYS HA H 4.0800 . .
410 . 47 LYS HB2 H 1.7200 . .
411 . 47 LYS HG2 H 1.2900 . .
412 . 47 LYS HD2 H 1.7610 . .
413 . 47 LYS HE2 H 2.9100 . .
414 . 47 LYS CA C 57.0300 . .
415 . 47 LYS CB C 30.7870 . .
416 . 47 LYS CG C 22.2500 . .
417 . 47 LYS CD C 26.3400 . .
418 . 47 LYS CE C 40.5200 . .
419 . 47 LYS N N 113.0190 . .
420 . 48 LEU H H 7.7900 . .
421 . 48 LEU HA H 4.5100 . .
422 . 48 LEU HB2 H 1.6100 . .
423 . 48 LEU HG H 1.2500 . .
424 . 48 LEU HD1 H 0.7500 . .
425 . 48 LEU HD2 H 0.5200 . .
426 . 48 LEU CA C 50.7170 . .
427 . 48 LEU CB C 39.6680 . .
428 . 48 LEU CD1 C 21.2000 . .
429 . 48 LEU CD2 C 20.9200 . .
430 . 48 LEU N N 115.8140 . .
431 . 49 GLU H H 7.1010 . .
432 . 49 GLU HA H 3.7700 . .
433 . 49 GLU HB2 H 1.9900 . .
434 . 49 GLU HB3 H 1.9900 . .
435 . 49 GLU HG2 H 2.3200 . .
436 . 49 GLU HG3 H 2.3200 . .
437 . 49 GLU CA C 56.6030 . .
438 . 49 GLU CB C 26.9660 . .
439 . 49 GLU CG C 31.9700 . .
440 . 49 GLU N N 118.3660 . .
441 . 50 ASP H H 8.4220 . .
442 . 50 ASP HA H 4.5500 . .
443 . 50 ASP HB2 H 2.6900 . .
444 . 50 ASP HB3 H 2.6900 . .
445 . 50 ASP CA C 51.1330 . .
446 . 50 ASP CB C 37.7060 . .
447 . 50 ASP N N 115.4600 . .
448 . 51 LYS H H 7.6680 . .
449 . 51 LYS HA H 4.5300 . .
450 . 51 LYS HB2 H 1.9200 . .
451 . 51 LYS HB3 H 1.9200 . .
452 . 51 LYS HG2 H 1.3400 . .
453 . 51 LYS HG3 H 1.2900 . .
454 . 51 LYS HD2 H 1.5800 . .
455 . 51 LYS HD3 H 1.5800 . .
456 . 51 LYS HE2 H 2.9100 . .
457 . 51 LYS CA C 51.1300 . .
458 . 51 LYS CB C 30.6840 . .
459 . 51 LYS CG C 22.5900 . .
460 . 51 LYS CD C 28.2200 . .
461 . 51 LYS CE C 40.2200 . .
462 . 51 LYS N N 119.2590 . .
463 . 52 SER H H 8.7440 . .
464 . 52 SER HA H 4.7100 . .
465 . 52 SER HB2 H 4.1300 . .
466 . 52 SER HB3 H 3.9100 . .
467 . 52 SER CA C 54.5380 . .
468 . 52 SER CB C 60.5270 . .
469 . 52 SER N N 117.0320 . .
470 . 53 PRO HA H 4.1800 . .
471 . 53 PRO HB2 H 2.3500 . .
472 . 53 PRO HB3 H 2.1900 . .
473 . 53 PRO HG2 H 2.0200 . .
474 . 53 PRO HG3 H 1.9100 . .
475 . 53 PRO HD2 H 3.8200 . .
476 . 53 PRO CA C 63.3150 . .
477 . 53 PRO CB C 29.6510 . .
478 . 53 PRO CG C 26.8100 . .
479 . 53 PRO CD C 49.0100 . .
480 . 54 ASP H H 7.8900 . .
481 . 54 ASP HA H 4.6900 . .
482 . 54 ASP HB2 H 2.6500 . .
483 . 54 ASP HB3 H 2.5700 . .
484 . 54 ASP CA C 50.7170 . .
485 . 54 ASP CB C 38.5320 . .
486 . 54 ASP N N 113.1850 . .
487 . 55 SER H H 7.7480 . .
488 . 55 SER HA H 4.5100 . .
489 . 55 SER HB2 H 4.2500 . .
490 . 55 SER HB3 H 3.8800 . .
491 . 55 SER CA C 54.9510 . .
492 . 55 SER CB C 61.1460 . .
493 . 55 SER N N 116.3260 . .
494 . 56 PRO HA H 4.1900 . .
495 . 56 PRO HB2 H 2.3500 . .
496 . 56 PRO HB3 H 2.1900 . .
497 . 56 PRO HG2 H 2.0200 . .
498 . 56 PRO HG3 H 1.9100 . .
499 . 56 PRO HD2 H 3.8200 . .
500 . 56 PRO CA C 63.1080 . .
501 . 56 PRO CB C 29.4500 . .
502 . 56 PRO CG C 26.9900 . .
503 . 56 PRO CD C 48.9000 . .
504 . 57 GLU H H 9.6520 . .
505 . 57 GLU HA H 4.1200 . .
506 . 57 GLU HB2 H 2.1300 . .
507 . 57 GLU HB3 H 1.9500 . .
508 . 57 GLU HG2 H 2.3600 . .
509 . 57 GLU HG3 H 2.3600 . .
510 . 57 GLU CA C 58.6680 . .
511 . 57 GLU CB C 26.8630 . .
512 . 57 GLU CG C 32.8000 . .
513 . 57 GLU N N 116.1330 . .
514 . 58 MET H H 7.7450 . .
515 . 58 MET HA H 4.6300 . .
516 . 58 MET HB2 H 2.1200 . .
517 . 58 MET HB3 H 1.9100 . .
518 . 58 MET HG2 H 2.7400 . .
519 . 58 MET HG3 H 2.5400 . .
520 . 58 MET HE H 2.1700 . .
521 . 58 MET CA C 54.2280 . .
522 . 58 MET CB C 28.6180 . .
523 . 58 MET CG C 30.5000 . .
524 . 58 MET N N 120.2260 . .
525 . 59 LYS H H 8.4590 . .
526 . 59 LYS HA H 3.9500 . .
527 . 59 LYS HB2 H 1.8300 . .
528 . 59 LYS HB3 H 1.7800 . .
529 . 59 LYS HG2 H 1.3800 . .
530 . 59 LYS HD2 H 1.5400 . .
531 . 59 LYS HD3 H 1.5000 . .
532 . 59 LYS HE2 H 2.9300 . .
533 . 59 LYS CA C 58.1520 . .
534 . 59 LYS CB C 29.8580 . .
535 . 59 LYS CG C 23.5300 . .
536 . 59 LYS CD C 27.2700 . .
537 . 59 LYS CE C 40.1200 . .
538 . 59 LYS N N 120.9520 . .
539 . 60 ASP H H 8.5020 . .
540 . 60 ASP HA H 4.5100 . .
541 . 60 ASP HB2 H 2.7900 . .
542 . 60 ASP HB3 H 2.6700 . .
543 . 60 ASP CA C 55.2600 . .
544 . 60 ASP CB C 38.6340 . .
545 . 60 ASP N N 120.6210 . .
546 . 61 PHE H H 7.9700 . .
547 . 61 PHE HA H 4.2500 . .
548 . 61 PHE HB2 H 3.1600 . .
549 . 61 PHE HB3 H 3.0700 . .
550 . 61 PHE HD1 H 6.2800 . .
551 . 61 PHE HE1 H 7.3600 . .
552 . 61 PHE HZ H 6.1800 . .
553 . 61 PHE CA C 57.5390 . .
554 . 61 PHE CB C 37.0860 . .
555 . 61 PHE N N 121.3320 . .
556 . 62 ARG H H 8.5800 . .
557 . 62 ARG HA H 3.7500 . .
558 . 62 ARG HB2 H 1.9600 . .
559 . 62 ARG HB3 H 1.9600 . .
560 . 62 ARG HG2 H 1.8300 . .
561 . 62 ARG HG3 H 1.8300 . .
562 . 62 ARG HD2 H 3.3700 . .
563 . 62 ARG HD3 H 3.2070 . .
564 . 62 ARG CA C 59.0810 . .
565 . 62 ARG CB C 27.9990 . .
566 . 62 ARG CG C 26.9800 . .
567 . 62 ARG CD C 42.2800 . .
568 . 62 ARG N N 118.3850 . .
569 . 63 HIS H H 8.7490 . .
570 . 63 HIS HA H 4.5500 . .
571 . 63 HIS HB2 H 3.4300 . .
572 . 63 HIS HB3 H 3.3900 . .
573 . 63 HIS CA C 56.1900 . .
574 . 63 HIS CB C 25.9340 . .
575 . 63 HIS N N 119.5200 . .
576 . 64 GLY H H 8.2110 . .
577 . 64 GLY HA2 H 4.0100 . .
578 . 64 GLY HA3 H 3.4800 . .
579 . 64 GLY CA C 44.8310 . .
580 . 64 GLY N N 105.9150 . .
581 . 65 PHE H H 6.8780 . .
582 . 65 PHE HA H 4.0500 . .
583 . 65 PHE HB2 H 2.7700 . .
584 . 65 PHE HB3 H 2.5400 . .
585 . 65 PHE HD1 H 6.7700 . .
586 . 65 PHE HE1 H 7.0900 . .
587 . 65 PHE HZ H 6.5340 . .
588 . 65 PHE CA C 60.0110 . .
589 . 65 PHE CB C 37.4990 . .
590 . 65 PHE N N 117.8250 . .
591 . 66 ASP H H 7.5500 . .
592 . 66 ASP HA H 4.3700 . .
593 . 66 ASP HB2 H 2.8100 . .
594 . 66 ASP HB3 H 2.5700 . .
595 . 66 ASP CA C 55.6730 . .
596 . 66 ASP CB C 37.4990 . .
597 . 66 ASP N N 120.8930 . .
598 . 67 ILE H H 7.3070 . .
599 . 67 ILE HA H 3.5700 . .
600 . 67 ILE HB H 1.7500 . .
601 . 67 ILE HG12 H 1.1300 . .
602 . 67 ILE HG13 H 0.9000 . .
603 . 67 ILE HG2 H 0.6900 . .
604 . 67 ILE HD1 H 0.6000 . .
605 . 67 ILE CA C 61.2500 . .
606 . 67 ILE CB C 34.8140 . .
607 . 67 ILE CG1 C 25.1000 . .
608 . 67 ILE CG2 C 14.6200 . .
609 . 67 ILE CD1 C 9.2700 . .
610 . 67 ILE N N 119.9050 . .
611 . 68 LEU H H 7.1390 . .
612 . 68 LEU HA H 3.9800 . .
613 . 68 LEU HB2 H 1.7500 . .
614 . 68 LEU HB3 H 1.7500 . .
615 . 68 LEU HG H 1.3300 . .
616 . 68 LEU HD1 H 0.6100 . .
617 . 68 LEU HD2 H 0.1200 . .
618 . 68 LEU CA C 55.7770 . .
619 . 68 LEU CB C 39.5640 . .
620 . 68 LEU CG C 23.5300 . .
621 . 68 LEU CD1 C 20.7200 . .
622 . 68 LEU CD2 C 22.5900 . .
623 . 68 LEU N N 120.9810 . .
624 . 69 VAL H H 8.7900 . .
625 . 69 VAL HA H 3.4300 . .
626 . 69 VAL HB H 2.0900 . .
627 . 69 VAL HG1 H 0.9200 . .
628 . 69 VAL HG2 H 0.8400 . .
629 . 69 VAL CA C 65.2770 . .
630 . 69 VAL CB C 29.0320 . .
631 . 69 VAL CG1 C 22.1200 . .
632 . 69 VAL CG2 C 18.7100 . .
633 . 69 VAL N N 119.5790 . .
634 . 70 GLY H H 7.7860 . .
635 . 70 GLY HA2 H 3.8500 . .
636 . 70 GLY HA3 H 3.8500 . .
637 . 70 GLY CA C 45.2440 . .
638 . 70 GLY N N 106.0400 . .
639 . 71 GLN H H 7.6140 . .
640 . 71 GLN HA H 4.1700 . .
641 . 71 GLN HB2 H 2.0300 . .
642 . 71 GLN HB3 H 2.0300 . .
643 . 71 GLN HG2 H 2.4600 . .
644 . 71 GLN HG3 H 2.3600 . .
645 . 71 GLN HE21 H 7.0280 . .
646 . 71 GLN HE22 H 6.3760 . .
647 . 71 GLN CA C 56.7060 . .
648 . 71 GLN CB C 26.6560 . .
649 . 71 GLN CG C 32.2000 . .
650 . 71 GLN N N 120.5840 . .
651 . 71 GLN NE2 N 108.3020 . .
652 . 72 ILE H H 8.5470 . .
653 . 72 ILE HA H 3.5100 . .
654 . 72 ILE HB H 2.0700 . .
655 . 72 ILE HG12 H 0.9100 . .
656 . 72 ILE HG2 H 0.8300 . .
657 . 72 ILE HD1 H 0.6700 . .
658 . 72 ILE CA C 63.8310 . .
659 . 72 ILE CB C 35.7440 . .
660 . 72 ILE CG2 C 20.7200 . .
661 . 72 ILE CD1 C 11.8800 . .
662 . 72 ILE N N 124.9370 . .
663 . 73 ASP H H 8.6980 . .
664 . 73 ASP HA H 4.5100 . .
665 . 73 ASP HB2 H 2.8600 . .
666 . 73 ASP HB3 H 2.5800 . .
667 . 73 ASP CA C 55.4620 . .
668 . 73 ASP CB C 37.0860 . .
669 . 73 ASP N N 121.5910 . .
670 . 74 ASP H H 8.1890 . .
671 . 74 ASP HA H 4.3800 . .
672 . 74 ASP HB2 H 2.7840 . .
673 . 74 ASP HB3 H 2.5800 . .
674 . 74 ASP CA C 55.1540 . .
675 . 74 ASP CB C 38.0150 . .
676 . 74 ASP N N 122.4160 . .
677 . 75 ALA H H 7.7770 . .
678 . 75 ALA HA H 4.0800 . .
679 . 75 ALA HB H 1.4700 . .
680 . 75 ALA CA C 52.7840 . .
681 . 75 ALA CB C 16.1270 . .
682 . 75 ALA N N 124.5960 . .
683 . 76 LEU H H 8.7500 . .
684 . 76 LEU HA H 3.8600 . .
685 . 76 LEU HB2 H 1.9900 . .
686 . 76 LEU HG H 1.4200 . .
687 . 76 LEU HD1 H 0.8900 . .
688 . 76 LEU HD2 H 0.6900 . .
689 . 76 LEU CA C 55.6730 . .
690 . 76 LEU CB C 39.7700 . .
691 . 76 LEU CG C 29.4900 . .
692 . 76 LEU CD1 C 23.2500 . .
693 . 76 LEU CD2 C 23.0500 . .
694 . 76 LEU N N 120.5490 . .
695 . 77 LYS H H 7.8370 . .
696 . 77 LYS HA H 4.0100 . .
697 . 77 LYS HB2 H 1.9000 . .
698 . 77 LYS HG2 H 1.4200 . .
699 . 77 LYS HD2 H 1.6500 . .
700 . 77 LYS HD3 H 1.5700 . .
701 . 77 LYS HE2 H 2.9000 . .
702 . 77 LYS CA C 57.8430 . .
703 . 77 LYS CB C 29.7550 . .
704 . 77 LYS CG C 23.5600 . .
705 . 77 LYS CD C 29.0100 . .
706 . 77 LYS CE C 39.9400 . .
707 . 77 LYS N N 120.5390 . .
708 . 78 LEU H H 7.3650 . .
709 . 78 LEU HA H 4.0100 . .
710 . 78 LEU HB2 H 2.1600 . .
711 . 78 LEU HB3 H 1.8300 . .
712 . 78 LEU HG H 1.4600 . .
713 . 78 LEU HD1 H 0.7900 . .
714 . 78 LEU HD2 H 0.7500 . .
715 . 78 LEU CA C 55.6730 . .
716 . 78 LEU CB C 39.1500 . .
717 . 78 LEU CG C 29.1050 . .
718 . 78 LEU CD1 C 25.2000 . .
719 . 78 LEU CD2 C 19.8700 . .
720 . 78 LEU N N 117.5410 . .
721 . 79 ALA H H 7.9700 . .
722 . 79 ALA HA H 3.5200 . .
723 . 79 ALA HB H 1.2800 . .
724 . 79 ALA CA C 53.1980 . .
725 . 79 ALA CB C 15.2930 . .
726 . 79 ALA N N 120.3060 . .
727 . 80 ASN H H 8.5260 . .
728 . 80 ASN HA H 4.4300 . .
729 . 80 ASN HB2 H 2.8200 . .
730 . 80 ASN HB3 H 2.7600 . .
731 . 80 ASN HD21 H 7.4130 . .
732 . 80 ASN HD22 H 6.7410 . .
733 . 80 ASN CA C 53.4040 . .
734 . 80 ASN CB C 36.3610 . .
735 . 80 ASN N N 117.6860 . .
736 . 80 ASN ND2 N 111.2720 . .
737 . 81 GLU H H 7.7580 . .
738 . 81 GLU HA H 4.3700 . .
739 . 81 GLU HB2 H 2.1200 . .
740 . 81 GLU HB3 H 2.0600 . .
741 . 81 GLU HG2 H 2.4900 . .
742 . 81 GLU HG3 H 2.3100 . .
743 . 81 GLU CA C 53.5100 . .
744 . 81 GLU CB C 27.2750 . .
745 . 81 GLU CG C 32.3000 . .
746 . 81 GLU N N 117.8000 . .
747 . 82 GLY H H 7.7190 . .
748 . 82 GLY HA2 H 4.3300 . .
749 . 82 GLY HA3 H 3.5900 . .
750 . 82 GLY CA C 43.3850 . .
751 . 82 GLY N N 106.4120 . .
752 . 83 LYS H H 8.1250 . .
753 . 83 LYS HA H 4.5900 . .
754 . 83 LYS HB2 H 1.9000 . .
755 . 83 LYS HB3 H 1.7200 . .
756 . 83 LYS HG2 H 1.3000 . .
757 . 83 LYS HG3 H 1.2300 . .
758 . 83 LYS HD2 H 1.5900 . .
759 . 83 LYS HE2 H 2.9000 . .
760 . 83 LYS CA C 52.3680 . .
761 . 83 LYS CB C 27.5860 . .
762 . 83 LYS CG C 22.8900 . .
763 . 83 LYS CD C 26.8800 . .
764 . 83 LYS CE C 40.5200 . .
765 . 83 LYS N N 125.7940 . .
766 . 84 VAL H H 7.4230 . .
767 . 84 VAL HA H 3.2500 . .
768 . 84 VAL HB H 2.0200 . .
769 . 84 VAL HG1 H 0.9300 . .
770 . 84 VAL HG2 H 0.8300 . .
771 . 84 VAL CA C 65.1750 . .
772 . 84 VAL CB C 29.5480 . .
773 . 84 VAL CG1 C 20.5000 . .
774 . 84 VAL CG2 C 18.8900 . .
775 . 84 VAL N N 120.2100 . .
776 . 85 LYS H H 8.5970 . .
777 . 85 LYS HA H 4.0800 . .
778 . 85 LYS HB2 H 1.9900 . .
779 . 85 LYS HB3 H 1.8900 . .
780 . 85 LYS HG2 H 1.6000 . .
781 . 85 LYS HG3 H 1.6000 . .
782 . 85 LYS HD2 H 1.6000 . .
783 . 85 LYS HD3 H 1.6000 . .
784 . 85 LYS HE2 H 3.2200 . .
785 . 85 LYS CA C 57.5350 . .
786 . 85 LYS CB C 29.3410 . .
787 . 85 LYS CG C 24.4700 . .
788 . 85 LYS CD C 26.8200 . .
789 . 85 LYS CE C 40.5200 . .
790 . 85 LYS N N 120.9520 . .
791 . 86 GLU H H 9.3100 . .
792 . 86 GLU HA H 3.9700 . .
793 . 86 GLU HB2 H 1.8700 . .
794 . 86 GLU HB3 H 1.7200 . .
795 . 86 GLU HG2 H 2.2400 . .
796 . 86 GLU HG3 H 2.2400 . .
797 . 86 GLU CA C 58.0500 . .
798 . 86 GLU CB C 26.5530 . .
799 . 86 GLU CG C 34.3000 . .
800 . 86 GLU N N 121.3900 . .
801 . 87 ALA H H 8.4480 . .
802 . 87 ALA HA H 3.9800 . .
803 . 87 ALA HB H 1.4200 . .
804 . 87 ALA CA C 53.1960 . .
805 . 87 ALA CB C 16.7410 . .
806 . 87 ALA N N 123.8600 . .
807 . 88 GLN H H 8.8500 . .
808 . 88 GLN HA H 4.0400 . .
809 . 88 GLN HB2 H 2.0800 . .
810 . 88 GLN HB3 H 2.0800 . .
811 . 88 GLN HG2 H 2.4100 . .
812 . 88 GLN HG3 H 2.2600 . .
813 . 88 GLN HE21 H 7.4160 . .
814 . 88 GLN HE22 H 6.6640 . .
815 . 88 GLN CA C 56.8090 . .
816 . 88 GLN CB C 26.1420 . .
817 . 88 GLN CG C 32.2000 . .
818 . 88 GLN N N 118.2000 . .
819 . 88 GLN NE2 N 110.7510 . .
820 . 89 ALA H H 7.8600 . .
821 . 89 ALA HA H 4.1300 . .
822 . 89 ALA HB H 1.4200 . .
823 . 89 ALA CA C 52.7840 . .
824 . 89 ALA CB C 15.5040 . .
825 . 89 ALA N N 121.9880 . .
826 . 90 ALA H H 7.8900 . .
827 . 90 ALA HA H 4.1200 . .
828 . 90 ALA HB H 1.4200 . .
829 . 90 ALA CA C 52.7800 . .
830 . 90 ALA CB C 16.1210 . .
831 . 90 ALA N N 121.1750 . .
832 . 91 ALA H H 8.7460 . .
833 . 91 ALA HA H 3.8500 . .
834 . 91 ALA HB H 1.4000 . .
835 . 91 ALA CA C 53.1970 . .
836 . 91 ALA CB C 15.6070 . .
837 . 91 ALA N N 120.5490 . .
838 . 92 GLU H H 7.9470 . .
839 . 92 GLU HA H 3.9300 . .
840 . 92 GLU HB2 H 2.0700 . .
841 . 92 GLU HB3 H 2.0700 . .
842 . 92 GLU HG2 H 2.3600 . .
843 . 92 GLU HG3 H 2.3600 . .
844 . 92 GLU CA C 57.0130 . .
845 . 92 GLU CB C 26.9680 . .
846 . 92 GLU CG C 34.3000 . .
847 . 92 GLU N N 116.7450 . .
848 . 93 GLN H H 7.5540 . .
849 . 93 GLN HA H 4.1300 . .
850 . 93 GLN HB2 H 2.1200 . .
851 . 93 GLN HB3 H 2.1200 . .
852 . 93 GLN HG2 H 2.3600 . .
853 . 93 GLN HE21 H 7.4090 . .
854 . 93 GLN HE22 H 6.7710 . .
855 . 93 GLN CA C 56.2950 . .
856 . 93 GLN CB C 26.1400 . .
857 . 93 GLN CG C 32.5500 . .
858 . 93 GLN N N 118.9820 . .
859 . 93 GLN NE2 N 111.4650 . .
860 . 94 LEU H H 8.7230 . .
861 . 94 LEU HA H 3.9800 . .
862 . 94 LEU HB2 H 1.8700 . .
863 . 94 LEU HB3 H 1.8100 . .
864 . 94 LEU HG H 1.6600 . .
865 . 94 LEU HD1 H 0.8000 . .
866 . 94 LEU HD2 H 0.6000 . .
867 . 94 LEU CA C 55.5700 . .
868 . 94 LEU CB C 40.1840 . .
869 . 94 LEU CG C 26.8000 . .
870 . 94 LEU CD1 C 21.6000 . .
871 . 94 LEU CD2 C 21.1200 . .
872 . 94 LEU N N 121.7210 . .
873 . 95 LYS H H 8.0450 . .
874 . 95 LYS HA H 3.9400 . .
875 . 95 LYS HB2 H 1.8900 . .
876 . 95 LYS HB3 H 1.8200 . .
877 . 95 LYS HG2 H 1.3600 . .
878 . 95 LYS HG3 H 1.2900 . .
879 . 95 LYS HD2 H 1.6200 . .
880 . 95 LYS HE2 H 2.9200 . .
881 . 95 LYS CA C 58.2550 . .
882 . 95 LYS CB C 30.3730 . .
883 . 95 LYS CG C 23.8000 . .
884 . 95 LYS CD C 28.6000 . .
885 . 95 LYS CE C 40.5200 . .
886 . 95 LYS N N 118.9990 . .
887 . 96 THR H H 7.3460 . .
888 . 96 THR HA H 3.9300 . .
889 . 96 THR HB H 4.3500 . .
890 . 96 THR HG2 H 1.1900 . .
891 . 96 THR CA C 63.8370 . .
892 . 96 THR CB C 66.4170 . .
893 . 96 THR CG2 C 20.7200 . .
894 . 96 THR N N 114.3830 . .
895 . 97 THR H H 8.4900 . .
896 . 97 THR HA H 3.9300 . .
897 . 97 THR HB H 4.1400 . .
898 . 97 THR HG2 H 1.1700 . .
899 . 97 THR CA C 64.3490 . .
900 . 97 THR CB C 66.3100 . .
901 . 97 THR CG2 C 20.7200 . .
902 . 97 THR N N 120.9670 . .
903 . 98 ILE H H 9.2460 . .
904 . 98 ILE HA H 3.5900 . .
905 . 98 ILE HB H 1.8300 . .
906 . 98 ILE HG12 H 1.0100 . .
907 . 98 ILE HG2 H 0.8800 . .
908 . 98 ILE HD1 H 0.8600 . .
909 . 98 ILE CA C 63.8310 . .
910 . 98 ILE CB C 35.9500 . .
911 . 98 ILE CG1 C 26.1000 . .
912 . 98 ILE CG2 C 19.6200 . .
913 . 98 ILE CD1 C 11.8100 . .
914 . 98 ILE N N 124.0080 . .
915 . 99 ARG H H 7.4600 . .
916 . 99 ARG HA H 4.1700 . .
917 . 99 ARG HB2 H 1.9500 . .
918 . 99 ARG HB3 H 1.9500 . .
919 . 99 ARG HG2 H 1.5400 . .
920 . 99 ARG HG3 H 1.5400 . .
921 . 99 ARG HD2 H 3.2100 . .
922 . 99 ARG HD3 H 3.1700 . .
923 . 99 ARG CA C 57.5350 . .
924 . 99 ARG CB C 27.5860 . .
925 . 99 ARG CG C 24.6700 . .
926 . 99 ARG CD C 42.5000 . .
927 . 99 ARG N N 120.1180 . .
928 . 100 ALA H H 7.9380 . .
929 . 100 ALA HA H 3.9200 . .
930 . 100 ALA HB H 1.4600 . .
931 . 100 ALA CA C 52.7840 . .
932 . 100 ALA CB C 15.7110 . .
933 . 100 ALA N N 120.4320 . .
934 . 101 TYR H H 8.2110 . .
935 . 101 TYR HA H 4.0700 . .
936 . 101 TYR HB2 H 2.9400 . .
937 . 101 TYR HB3 H 2.8100 . .
938 . 101 TYR HD1 H 6.5400 . .
939 . 101 TYR HE1 H 6.1900 . .
940 . 101 TYR CA C 59.9070 . .
941 . 101 TYR CB C 36.7760 . .
942 . 101 TYR N N 122.6180 . .
943 . 102 ASN H H 8.3330 . .
944 . 102 ASN HA H 4.5800 . .
945 . 102 ASN HB2 H 2.9400 . .
946 . 102 ASN HB3 H 2.8100 . .
947 . 102 ASN HD21 H 7.2500 . .
948 . 102 ASN HD22 H 6.7410 . .
949 . 102 ASN CA C 54.2280 . .
950 . 102 ASN CB C 36.6770 . .
951 . 102 ASN N N 114.8970 . .
952 . 102 ASN ND2 N 111.2390 . .
953 . 103 GLN H H 8.3040 . .
954 . 103 GLN HA H 4.0600 . .
955 . 103 GLN HB2 H 2.1600 . .
956 . 103 GLN HB3 H 2.0200 . .
957 . 103 GLN HG2 H 2.4500 . .
958 . 103 GLN HG3 H 2.3900 . .
959 . 103 GLN HE21 H 7.4090 . .
960 . 103 GLN HE22 H 6.7660 . .
961 . 103 GLN CA C 56.1900 . .
962 . 103 GLN CB C 26.3460 . .
963 . 103 GLN CG C 32.4500 . .
964 . 103 GLN N N 118.6250 . .
965 . 103 GLN NE2 N 111.4340 . .
966 . 104 LYS H H 7.7020 . .
967 . 104 LYS HA H 3.8400 . .
968 . 104 LYS HB2 H 1.5800 . .
969 . 104 LYS HB3 H 1.5200 . .
970 . 104 LYS HG2 H 1.0100 . .
971 . 104 LYS HG3 H 0.5700 . .
972 . 104 LYS HD2 H 1.4000 . .
973 . 104 LYS HD3 H 1.3600 . .
974 . 104 LYS HE2 H 2.7000 . .
975 . 104 LYS CA C 56.6030 . .
976 . 104 LYS CB C 29.7540 . .
977 . 104 LYS CG C 22.5900 . .
978 . 104 LYS CD C 27.7400 . .
979 . 104 LYS CE C 40.5200 . .
980 . 104 LYS N N 120.1690 . .
981 . 105 TYR H H 7.1350 . .
982 . 105 TYR HA H 4.2900 . .
983 . 105 TYR HB2 H 3.1000 . .
984 . 105 TYR HB3 H 2.5300 . .
985 . 105 TYR HD1 H 6.8300 . .
986 . 105 TYR HE1 H 6.4600 . .
987 . 105 TYR CA C 57.0160 . .
988 . 105 TYR CB C 37.1890 . .
989 . 105 TYR N N 115.3780 . .
990 . 106 GLY H H 7.3060 . .
991 . 106 GLY HA2 H 3.9400 . .
992 . 106 GLY HA3 H 3.5900 . .
993 . 106 GLY CA C 44.2210 . .
994 . 106 GLY N N 113.2800 . .
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constants_set_1
_Saveframe_category coupling_constants
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Spectrometer_frequency_1H 750
_Mol_system_component_name ?
_Text_data_format .
_Text_data .
loop_
_Coupling_constant_ID
_Coupling_constant_code
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_name
_Coupling_constant_value
_Coupling_constant_min_value
_Coupling_constant_max_value
_Coupling_constant_value_error
1 3JHNHA 2 ASP H 2 ASP HA 7.348 . . 0.5
2 3JHNHA 4 GLU H 4 GLU HA 7.682 . . 0.5
3 3JHNHA 5 ASP H 5 ASP HA 8.529 . . 0.5
4 3JHNHA 6 ASN H 6 ASN HA 6.472 . . 0.5
5 3JHNHA 9 THR H 9 THR HA 7.910 . . 0.5
6 3JHNHA 10 GLY H 10 GLY HA 7.364 . . 0.5
7 3JHNHA 11 ASN H 11 ASN HA 8.335 . . 0.5
8 3JHNHA 13 ASN H 13 ASN HA 7.698 . . 0.5
9 3JHNHA 14 GLY H 14 GLY HA 7.664 . . 0.5
10 3JHNHA 15 LYS H 15 LYS HA 8.536 . . 0.5
11 3JHNHA 16 GLY H 16 GLY HA 7.717 . . 0.5
12 3JHNHA 17 GLY H 17 GLY HA 7.743 . . 0.5
13 3JHNHA 20 ALA H 20 ALA HA 7.831 . . 0.5
14 3JHNHA 21 ASP H 21 ASP HA 7.658 . . 0.5
15 3JHNHA 22 ASN H 22 ASN HA 6.380 . . 0.5
16 3JHNHA 24 ALA H 24 ALA HA 2.798 . . 0.5
17 3JHNHA 25 GLN H 25 GLN HA 4.703 . . 0.5
18 3JHNHA 27 LYS H 27 LYS HA 3.556 . . 0.5
19 3JHNHA 28 ASP H 28 ASP HA 4.041 . . 0.5
20 3JHNHA 30 LEU H 30 LEU HA 6.998 . . 0.5
21 3JHNHA 31 THR H 31 THR HA 3.782 . . 0.5
22 3JHNHA 34 ARG H 34 ARG HA 3.684 . . 0.5
23 3JHNHA 35 ALA H 35 ALA HA 3.550 . . 0.5
24 3JHNHA 36 ALA H 36 ALA HA 4.291 . . 0.5
25 3JHNHA 38 LEU H 38 LEU HA 5.102 . . 0.5
26 3JHNHA 39 ASP H 39 ASP HA 4.856 . . 0.5
27 3JHNHA 40 ALA H 40 ALA HA 5.321 . . 0.5
28 3JHNHA 41 GLN H 41 GLN HA 3.490 . . 0.5
29 3JHNHA 43 ALA H 43 ALA HA 9.116 . . 0.5
30 3JHNHA 44 THR H 44 THR HA 0.023 . . 0.5
31 3JHNHA 47 LYS H 47 LYS HA 4.355 . . 0.5
32 3JHNHA 48 LEU H 48 LEU HA 7.491 . . 0.5
33 3JHNHA 50 ASP H 50 ASP HA 8.382 . . 0.5
34 3JHNHA 51 LYS H 51 LYS HA 7.963 . . 0.5
35 3JHNHA 52 SER H 52 SER HA 3.799 . . 0.5
36 3JHNHA 54 ASP H 54 ASP HA 9.579 . . 0.5
37 3JHNHA 55 SER H 55 SER HA 5.655 . . 0.5
38 3JHNHA 57 GLU H 57 GLU HA 3.425 . . 0.5
39 3JHNHA 58 MET H 58 MET HA 3.624 . . 0.5
40 3JHNHA 59 LYS H 59 LYS HA 4.378 . . 0.5
41 3JHNHA 60 ASP H 60 ASP HA 3.938 . . 0.5
42 3JHNHA 61 PHE H 61 PHE HA 4.676 . . 0.5
43 3JHNHA 62 ARG H 62 ARG HA 4.082 . . 0.5
44 3JHNHA 63 HIS H 63 HIS HA 2.766 . . 0.5
45 3JHNHA 65 PHE H 65 PHE HA 6.878 . . 0.5
46 3JHNHA 67 ILE H 67 ILE HA 4.844 . . 0.5
47 3JHNHA 68 LEU H 68 LEU HA 4.626 . . 0.5
48 3JHNHA 69 VAL H 69 VAL HA 4.037 . . 0.5
49 3JHNHA 70 GLY H 70 GLY HA 6.392 . . 0.5
50 3JHNHA 72 ILE H 72 ILE HA 5.310 . . 0.5
51 3JHNHA 74 ASP H 74 ASP HA 4.344 . . 0.5
52 3JHNHA 75 ALA H 75 ALA HA 5.645 . . 0.5
53 3JHNHA 77 LYS H 77 LYS HA 3.867 . . 0.5
54 3JHNHA 78 LEU H 78 LEU HA 3.120 . . 0.5
55 3JHNHA 79 ALA H 79 ALA HA 6.774 . . 0.5
56 3JHNHA 81 GLU H 81 GLU HA 7.015 . . 0.5
57 3JHNHA 82 GLY H 82 GLY HA 6.158 . . 0.5
58 3JHNHA 83 LYS H 83 LYS HA 4.961 . . 0.5
59 3JHNHA 84 VAL H 84 VAL HA 4.367 . . 0.5
60 3JHNHA 85 LYS H 85 LYS HA 4.303 . . 0.5
61 3JHNHA 87 ALA H 87 ALA HA 4.460 . . 0.5
62 3JHNHA 90 ALA H 90 ALA HA 4.565 . . 0.5
63 3JHNHA 91 ALA H 91 ALA HA 4.306 . . 0.5
64 3JHNHA 92 GLU H 92 GLU HA 4.920 . . 0.5
65 3JHNHA 94 LEU H 94 LEU HA 3.359 . . 0.5
66 3JHNHA 95 LYS H 95 LYS HA 6.426 . . 0.5
67 3JHNHA 96 THR H 96 THR HA 4.199 . . 0.5
68 3JHNHA 96 THR H 96 THR HA 3.523 . . 0.5
69 3JHNHA 97 THR H 97 THR HA 4.630 . . 0.5
70 3JHNHA 98 ILE H 98 ILE HA 4.047 . . 0.5
71 3JHNHA 99 ARG H 99 ARG HA 3.093 . . 0.5
72 3JHNHA 101 TYR H 101 TYR HA 5.870 . . 0.5
73 3JHNHA 102 ASN H 102 ASN HA 5.655 . . 0.5
74 3JHNHA 104 LYS H 104 LYS HA 9.594 . . 0.5
75 3JHNHA 105 TYR H 105 TYR HA 5.830 . . 0.5
76 3JHNHA 105 TYR H 105 TYR HA 4.997 . . 0.5
stop_
save_