data_7078
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H Chemical Shift Assigments for a Potent Bowman-Birk Inhibitor from Lentil seeds
;
_BMRB_accession_number 7078
_BMRB_flat_file_name bmr7078.str
_Entry_type original
_Submission_date 2006-04-19
_Accession_date 2006-04-19
_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 Ragg Enzio M. .
2 Galbusera Valerio . .
3 Scarafoni Alessio . .
4 Negri Armando . .
5 Tedeschi Gabriella . .
6 Consonni Alessandro . .
7 Sessa Fabio . .
8 Duranti Marcello . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 371
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-07-08 update BMRB 'complete entry citation'
2006-09-08 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Inhibitory Properties and Solution Structure of a Potent Bowman-Birk Protease
Inhibitor from Lentil (Lens culinaris, L.) Seeds
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16889634
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ragg Enzio M. .
2 Galbusera Valerio . .
3 Scarafoni Alessio . .
4 Negri Armando . .
5 Tedeschi Gabriella . .
6 Consonni Alessandro . .
7 Sessa Fabio . .
8 Duranti Marcello . .
stop_
_Journal_abbreviation 'FEBS J.'
_Journal_volume 273
_Journal_issue 17
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 4024
_Page_last 4039
_Year 2006
_Details .
loop_
_Keyword
'anti-tryptic activity'
'Bowman-Birk inhibitor'
'Lens culinaris'
stop_
save_
#######################################
# Cited references within the entry #
#######################################
save_citation_1
_Saveframe_category citation
_Citation_full 'Goddard TD & Kneller DG (2004) SPARKY 3, University of California, San Francisco (USA).'
_Citation_title 'SPARKY 3'
_Citation_status published
_Citation_type Internet
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 GODDARD THOMAS D. .
2 KNELLER DONALD G. .
stop_
_Journal_abbreviation .
_Journal_name_full .
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'LCTI monomer'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'LCTI monomer' $LCTI
stop_
_System_molecular_weight 7448
_System_physical_state native
_System_oligomer_state protein
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_LCTI
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Bowman-Birk Inhibitor'
_Molecular_mass 7448
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 67
_Mol_residue_sequence
;
GDDVKSACCDTCLCTRSQPP
TCRCVDVRESCHSACDKCVC
AYSNPPQCQCYDTHKFCYKA
CHNSEIE
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 ASP 3 ASP 4 VAL 5 LYS
6 SER 7 ALA 8 CYS 9 CYS 10 ASP
11 THR 12 CYS 13 LEU 14 CYS 15 THR
16 ARG 17 SER 18 GLN 19 PRO 20 PRO
21 THR 22 CYS 23 ARG 24 CYS 25 VAL
26 ASP 27 VAL 28 ARG 29 GLU 30 SER
31 CYS 32 HIS 33 SER 34 ALA 35 CYS
36 ASP 37 LYS 38 CYS 39 VAL 40 CYS
41 ALA 42 TYR 43 SER 44 ASN 45 PRO
46 PRO 47 GLN 48 CYS 49 GLN 50 CYS
51 TYR 52 ASP 53 THR 54 HIS 55 LYS
56 PHE 57 CYS 58 TYR 59 LYS 60 ALA
61 CYS 62 HIS 63 ASN 64 SER 65 GLU
66 ILE 67 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 2AIH "1h-Nmr Solution Structure Of A TrypsinCHYMOTRYPSIN BOWMAN- Birk Inhibitor From Lens Culinaris" 100.00 67 100.00 100.00 1.32e-38
EMBL CAR47883 "Bowman-Birk inhibitor [Lens culinaris]" 100.00 114 100.00 100.00 1.44e-40
GB AFN85540 "trypsin/chymotrypsin inhibitor, partial [Olea europaea]" 97.01 68 98.46 98.46 3.73e-36
SP Q8W4Y8 "RecName: Full=Bowman-Birk type proteinase inhibitor; AltName: Full=LCTI; AltName: Full=Trypsin/chymotrypsin inhibitor; Flags: P" 100.00 110 100.00 100.00 1.94e-40
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
_Tissue
$LCTI lentil 3864 Eukaryota Viridiplantae Lens culinaris 'Macrosperma group' seed
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
$LCTI 'Purified from the natural source' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$LCTI 1 mM 0.5 2 .
D2O 10 % . . .
H2O 90 % . . .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$LCTI 1 mM 0.5 2 .
D2O 100 % . . .
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name xwinnmr
_Version 2.6
loop_
_Vendor
_Address
_Electronic_address
'Bruker Spectrospin' . nmr@bruker.de
stop_
loop_
_Task
'acquisition and processing'
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name SPARKY
_Version 3.106
loop_
_Vendor
_Address
_Electronic_address
UCSF . sparky@cgl.ucsf.edu
stop_
loop_
_Task
'assignment and cross-peak integration'
stop_
_Details .
_Citation_label $citation_1
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_600MHz_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer 'Bruker Spectrospin'
_Model AMX-600
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_Sample_label $sample_1
save_
save_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name TOCSY
_Sample_label $sample_1
save_
save_COSY-DQF_3
_Saveframe_category NMR_applied_experiment
_Experiment_name COSY-DQF
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Saveframe_category sample_conditions
_Details 'LCTI dissolved in H2O/D2O 9:1'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 3 0.3 mM
pH 3.1 0.1 pH
temperature 298 0.5 K
stop_
save_
save_conditions_2
_Saveframe_category sample_conditions
_Details 'LCTI dissolved in D2O'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 3.0 0.3 mM
pH* 3.1 0.2 pH
temperature 298 0.5 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_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
TSP H 1 'methyl protons' ppm 0 external direct cylindrical . parallel 1.0
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$software_1
stop_
loop_
_Experiment_label
NOESY
TOCSY
COSY-DQF
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_referencing
_Mol_system_component_name 'LCTI monomer'
_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 ASP H H 8.682 0.003 1
2 2 2 ASP HA H 4.700 0.003 1
3 2 2 ASP HB2 H 2.783 0.003 2
4 2 2 ASP HB3 H 2.691 0.005 2
5 3 3 ASP H H 8.549 0.003 1
6 3 3 ASP HA H 4.643 0.003 1
7 3 3 ASP HB2 H 2.769 0.004 2
8 3 3 ASP HB3 H 2.694 0.003 2
9 4 4 VAL H H 8.113 0.003 1
10 4 4 VAL HA H 3.982 0.003 1
11 4 4 VAL HB H 2.082 0.003 1
12 4 4 VAL HG1 H 0.887 0.005 1
13 4 4 VAL HG2 H 0.887 0.005 1
14 5 5 LYS H H 8.307 0.003 1
15 5 5 LYS HA H 4.267 0.003 1
16 5 5 LYS HB2 H 1.801 0.006 2
17 5 5 LYS HB3 H 1.743 0.003 2
18 5 5 LYS HG2 H 1.431 0.004 2
19 5 5 LYS HG3 H 1.367 0.003 2
20 5 5 LYS HD2 H 1.624 0.003 1
21 5 5 LYS HD3 H 1.624 0.003 1
22 6 6 SER H H 7.890 0.003 1
23 6 6 SER HA H 4.274 0.004 1
24 6 6 SER HB2 H 3.751 0.003 1
25 6 6 SER HB3 H 3.751 0.003 1
26 7 7 ALA H H 7.834 0.005 1
27 7 7 ALA HA H 3.891 0.005 1
28 7 7 ALA HB H 0.516 0.004 1
29 8 8 CYS H H 7.577 0.003 1
30 8 8 CYS HA H 5.028 0.003 1
31 8 8 CYS HB2 H 3.026 0.003 2
32 8 8 CYS HB3 H 2.946 0.003 2
33 9 9 CYS H H 9.130 0.003 1
34 9 9 CYS HA H 4.641 0.003 1
35 9 9 CYS HB2 H 2.994 0.007 1
36 9 9 CYS HB3 H 2.994 0.007 1
37 10 10 ASP H H 11.48 0.003 1
38 10 10 ASP HA H 4.872 0.003 1
39 10 10 ASP HB2 H 2.996 0.005 2
40 10 10 ASP HB3 H 2.751 0.003 2
41 11 11 THR H H 9.369 0.003 1
42 11 11 THR HA H 4.392 0.003 1
43 11 11 THR HB H 3.927 0.003 1
44 11 11 THR HG2 H 1.045 0.003 1
45 12 12 CYS H H 9.001 0.005 1
46 12 12 CYS HA H 5.080 0.004 1
47 12 12 CYS HB2 H 3.516 0.003 2
48 12 12 CYS HB3 H 3.048 0.004 2
49 13 13 LEU H H 8.853 0.004 1
50 13 13 LEU HA H 4.850 0.003 1
51 13 13 LEU HB2 H 1.586 0.006 2
52 13 13 LEU HB3 H 1.461 0.004 2
53 13 13 LEU HD1 H 0.898 0.003 2
54 13 13 LEU HD2 H 0.842 0.003 2
55 14 14 CYS H H 9.031 0.005 1
56 14 14 CYS HA H 5.737 0.003 1
57 14 14 CYS HB2 H 2.961 0.004 2
58 14 14 CYS HB3 H 2.944 0.004 2
59 15 15 THR H H 8.582 0.003 1
60 15 15 THR HA H 4.543 0.003 1
61 15 15 THR HB H 4.392 0.003 1
62 15 15 THR HG2 H 1.344 0.003 1
63 16 16 ARG H H 8.551 0.003 1
64 16 16 ARG HA H 4.455 0.005 1
65 16 16 ARG HB2 H 2.033 0.004 2
66 16 16 ARG HB3 H 1.685 0.003 2
67 16 16 ARG HG2 H 1.677 0.003 2
68 16 16 ARG HG3 H 1.611 0.003 2
69 16 16 ARG HD2 H 3.204 0.005 1
70 16 16 ARG HD3 H 3.204 0.005 1
71 16 16 ARG HH11 H 7.155 0.003 1
72 16 16 ARG HH12 H 7.155 0.003 1
73 17 17 SER H H 7.325 0.003 1
74 17 17 SER HA H 4.359 0.003 1
75 17 17 SER HB2 H 3.873 0.003 2
76 17 17 SER HB3 H 3.767 0.003 2
77 18 18 GLN H H 8.307 0.004 1
78 18 18 GLN HA H 4.604 0.004 1
79 18 18 GLN HB2 H 1.974 0.003 2
80 18 18 GLN HB3 H 1.883 0.003 2
81 18 18 GLN HG2 H 2.263 0.005 1
82 18 18 GLN HG3 H 2.263 0.005 1
83 18 18 GLN HE21 H 7.467 0.003 2
84 18 18 GLN HE22 H 6.824 0.003 2
85 19 19 PRO HA H 5.061 0.003 1
86 19 19 PRO HB2 H 2.492 0.003 2
87 19 19 PRO HB3 H 1.969 0.005 2
88 19 19 PRO HG2 H 1.835 0.003 1
89 19 19 PRO HG3 H 1.835 0.003 1
90 19 19 PRO HD2 H 3.554 0.004 2
91 19 19 PRO HD3 H 3.513 0.003 2
92 20 20 PRO HA H 4.242 0.004 1
93 20 20 PRO HB2 H 2.369 0.007 2
94 20 20 PRO HB3 H 2.088 0.003 2
95 20 20 PRO HG2 H 1.870 0.004 1
96 20 20 PRO HG3 H 1.870 0.004 1
97 20 20 PRO HD2 H 3.802 0.003 2
98 20 20 PRO HD3 H 3.659 0.003 2
99 21 21 THR H H 7.577 0.004 1
100 21 21 THR HA H 4.292 0.004 1
101 21 21 THR HB H 3.995 0.005 1
102 21 21 THR HG2 H 1.085 0.003 1
103 22 22 CYS H H 9.201 0.003 1
104 22 22 CYS HA H 5.641 0.003 1
105 22 22 CYS HB2 H 2.589 0.003 2
106 22 22 CYS HB3 H 2.558 0.003 2
107 23 23 ARG H H 9.013 0.005 1
108 23 23 ARG HA H 4.710 0.005 1
109 23 23 ARG HB2 H 1.668 0.004 2
110 23 23 ARG HB3 H 1.568 0.003 2
111 23 23 ARG HG2 H 1.554 0.003 2
112 23 23 ARG HG3 H 1.372 0.008 2
113 23 23 ARG HD2 H 2.972 0.003 1
114 23 23 ARG HD3 H 2.972 0.003 1
115 23 23 ARG HH11 H 7.067 0.003 1
116 23 23 ARG HH12 H 7.067 0.003 1
117 23 23 ARG HH21 H 6.501 0.004 1
118 23 23 ARG HH22 H 6.501 0.004 1
119 24 24 CYS H H 9.443 0.003 1
120 24 24 CYS HA H 5.021 0.003 1
121 24 24 CYS HB2 H 3.222 0.003 1
122 24 24 CYS HB3 H 3.222 0.003 1
123 25 25 VAL H H 8.734 0.003 1
124 25 25 VAL HA H 4.581 0.003 1
125 25 25 VAL HB H 2.439 0.003 1
126 25 25 VAL HG1 H 0.792 0.003 2
127 25 25 VAL HG2 H 0.775 0.003 2
128 26 26 ASP H H 7.368 0.003 1
129 26 26 ASP HA H 4.323 0.003 1
130 26 26 ASP HB2 H 2.621 0.005 1
131 26 26 ASP HB3 H 2.621 0.005 1
132 27 27 VAL H H 8.720 0.005 1
133 27 27 VAL HA H 4.608 0.003 1
134 27 27 VAL HB H 1.956 0.004 1
135 27 27 VAL HG1 H 0.970 0.003 2
136 27 27 VAL HG2 H 0.877 0.003 2
137 28 28 ARG H H 8.685 0.003 1
138 28 28 ARG HA H 4.937 0.003 1
139 28 28 ARG HB2 H 2.155 0.003 2
140 28 28 ARG HB3 H 1.902 0.003 2
141 28 28 ARG HG2 H 1.575 0.003 1
142 28 28 ARG HG3 H 1.575 0.003 1
143 28 28 ARG HD2 H 3.331 0.003 2
144 28 28 ARG HD3 H 3.236 0.003 2
145 28 28 ARG HH11 H 7.364 0.003 1
146 28 28 ARG HH12 H 7.364 0.003 1
147 29 29 GLU H H 8.771 0.004 1
148 29 29 GLU HA H 4.409 0.003 1
149 29 29 GLU HB2 H 2.029 0.003 2
150 29 29 GLU HB3 H 1.907 0.003 2
151 29 29 GLU HG2 H 2.539 0.003 1
152 29 29 GLU HG3 H 2.539 0.003 1
153 30 30 SER H H 7.279 0.003 1
154 30 30 SER HA H 4.536 0.007 1
155 30 30 SER HB2 H 3.803 0.003 1
156 30 30 SER HB3 H 3.803 0.003 1
157 31 31 CYS H H 8.819 0.003 1
158 31 31 CYS HA H 4.540 0.003 1
159 31 31 CYS HB2 H 3.537 0.003 2
160 31 31 CYS HB3 H 2.881 0.003 2
161 32 32 HIS H H 8.821 0.004 1
162 32 32 HIS HA H 4.662 0.004 1
163 32 32 HIS HB2 H 3.422 0.003 2
164 32 32 HIS HB3 H 3.240 0.003 2
165 32 32 HIS HD2 H 7.398 0.003 1
166 32 32 HIS HE1 H 8.378 0.003 1
167 33 33 SER H H 8.588 0.004 1
168 33 33 SER HA H 4.204 0.003 1
169 33 33 SER HB2 H 3.880 0.003 1
170 33 33 SER HB3 H 3.880 0.003 1
171 34 34 ALA H H 8.376 0.003 1
172 34 34 ALA HA H 4.190 0.003 1
173 34 34 ALA HB H 1.365 0.003 1
174 35 35 CYS H H 7.713 0.003 1
175 35 35 CYS HA H 4.672 0.003 1
176 35 35 CYS HB2 H 3.284 0.003 2
177 35 35 CYS HB3 H 2.890 0.003 2
178 36 36 ASP H H 11.49 0.003 1
179 36 36 ASP HA H 4.704 0.003 1
180 36 36 ASP HB2 H 3.015 0.006 2
181 36 36 ASP HB3 H 2.909 0.008 2
182 37 37 LYS H H 9.004 0.004 1
183 37 37 LYS HA H 4.501 0.003 1
184 37 37 LYS HB2 H 1.851 0.006 2
185 37 37 LYS HB3 H 1.602 0.004 2
186 37 37 LYS HG2 H 1.270 0.005 2
187 37 37 LYS HG3 H 1.219 0.007 2
188 37 37 LYS HD2 H 1.596 0.003 1
189 37 37 LYS HD3 H 1.596 0.003 1
190 37 37 LYS HE2 H 2.818 0.005 1
191 37 37 LYS HE3 H 2.818 0.005 1
192 37 37 LYS HZ H 7.503 0.003 1
193 38 38 CYS H H 8.817 0.004 1
194 38 38 CYS HA H 5.263 0.003 1
195 38 38 CYS HB2 H 3.088 0.004 2
196 38 38 CYS HB3 H 2.873 0.004 2
197 39 39 VAL H H 8.990 0.003 1
198 39 39 VAL HA H 4.279 0.003 1
199 39 39 VAL HB H 1.895 0.003 1
200 39 39 VAL HG1 H 0.789 0.003 2
201 39 39 VAL HG2 H 0.542 0.003 2
202 40 40 CYS H H 8.993 0.003 1
203 40 40 CYS HA H 5.486 0.004 1
204 40 40 CYS HB2 H 2.832 0.003 2
205 40 40 CYS HB3 H 2.503 0.004 2
206 41 41 ALA H H 8.532 0.004 1
207 41 41 ALA HA H 4.358 0.003 1
208 41 41 ALA HB H 1.273 0.003 1
209 42 42 TYR H H 8.458 0.003 1
210 42 42 TYR HA H 4.494 0.003 1
211 42 42 TYR HB2 H 3.220 0.003 2
212 42 42 TYR HB3 H 2.960 0.003 2
213 42 42 TYR HD1 H 7.103 0.003 1
214 42 42 TYR HD2 H 7.103 0.003 1
215 42 42 TYR HE1 H 6.803 0.005 1
216 42 42 TYR HE2 H 6.803 0.005 1
217 43 43 SER H H 7.582 0.003 1
218 43 43 SER HA H 4.351 0.003 1
219 43 43 SER HB2 H 3.850 0.009 2
220 43 43 SER HB3 H 3.686 0.004 2
221 44 44 ASN H H 8.381 0.003 1
222 44 44 ASN HA H 4.945 0.003 1
223 44 44 ASN HB2 H 2.851 0.003 2
224 44 44 ASN HB3 H 2.597 0.004 2
225 44 44 ASN HD21 H 7.565 0.003 2
226 44 44 ASN HD22 H 6.843 0.003 2
227 45 45 PRO HA H 5.043 0.004 1
228 45 45 PRO HB2 H 2.386 0.003 2
229 45 45 PRO HB3 H 2.019 0.003 2
230 45 45 PRO HG2 H 1.931 0.005 2
231 45 45 PRO HG3 H 1.771 0.003 2
232 45 45 PRO HD2 H 3.539 0.004 2
233 45 45 PRO HD3 H 3.497 0.003 2
234 46 46 PRO HA H 4.403 0.003 1
235 46 46 PRO HB2 H 2.244 0.003 2
236 46 46 PRO HB3 H 2.022 0.003 2
237 46 46 PRO HG2 H 2.245 0.003 2
238 46 46 PRO HG3 H 2.095 0.003 2
239 46 46 PRO HD2 H 3.891 0.003 2
240 46 46 PRO HD3 H 3.599 0.003 2
241 47 47 GLN H H 7.841 0.004 1
242 47 47 GLN HA H 4.396 0.003 1
243 47 47 GLN HB2 H 2.284 0.003 2
244 47 47 GLN HB3 H 2.133 0.005 2
245 47 47 GLN HG2 H 1.942 0.003 1
246 47 47 GLN HG3 H 1.942 0.003 1
247 47 47 GLN HE21 H 7.581 0.003 2
248 47 47 GLN HE22 H 6.707 0.003 2
249 48 48 CYS H H 9.592 0.003 1
250 48 48 CYS HA H 5.529 0.003 1
251 48 48 CYS HB2 H 2.809 0.005 2
252 48 48 CYS HB3 H 2.524 0.004 2
253 49 49 GLN H H 8.756 0.004 1
254 49 49 GLN HA H 4.763 0.004 1
255 49 49 GLN HB2 H 2.211 0.006 2
256 49 49 GLN HB3 H 2.175 0.007 2
257 49 49 GLN HG2 H 1.870 0.005 1
258 49 49 GLN HG3 H 1.870 0.005 1
259 49 49 GLN HE21 H 7.231 0.003 2
260 49 49 GLN HE22 H 6.748 0.003 2
261 50 50 CYS H H 9.537 0.003 1
262 50 50 CYS HA H 5.273 0.003 1
263 50 50 CYS HB2 H 3.207 0.003 2
264 50 50 CYS HB3 H 3.171 0.003 2
265 51 51 TYR H H 9.718 0.003 1
266 51 51 TYR HA H 4.497 0.003 1
267 51 51 TYR HB2 H 3.333 0.004 2
268 51 51 TYR HB3 H 2.786 0.008 2
269 51 51 TYR HD1 H 7.052 0.003 1
270 51 51 TYR HD2 H 7.052 0.003 1
271 51 51 TYR HE1 H 6.714 0.004 1
272 51 51 TYR HE2 H 6.714 0.004 1
273 52 52 ASP H H 7.629 0.003 1
274 52 52 ASP HA H 4.416 0.003 1
275 52 52 ASP HB2 H 2.706 0.003 2
276 52 52 ASP HB3 H 2.571 0.005 2
277 53 53 THR H H 8.363 0.003 1
278 53 53 THR HA H 5.077 0.003 1
279 53 53 THR HB H 3.985 0.003 1
280 53 53 THR HG2 H 1.033 0.003 1
281 54 54 HIS H H 8.503 0.003 1
282 54 54 HIS HA H 4.763 0.005 1
283 54 54 HIS HB2 H 2.348 0.005 1
284 54 54 HIS HB3 H 2.348 0.005 1
285 54 54 HIS HD2 H 7.116 0.003 1
286 54 54 HIS HE1 H 8.750 0.003 1
287 55 55 LYS H H 8.823 0.004 1
288 55 55 LYS HA H 4.652 0.003 1
289 55 55 LYS HB2 H 2.019 0.003 2
290 55 55 LYS HB3 H 1.778 0.005 2
291 55 55 LYS HG2 H 1.505 0.003 1
292 55 55 LYS HG3 H 1.505 0.003 1
293 55 55 LYS HD2 H 1.718 0.004 1
294 55 55 LYS HD3 H 1.718 0.004 1
295 55 55 LYS HE2 H 2.966 0.003 1
296 55 55 LYS HE3 H 2.966 0.003 1
297 55 55 LYS HZ H 7.582 0.003 1
298 56 56 PHE H H 6.481 0.004 1
299 56 56 PHE HA H 4.766 0.003 1
300 56 56 PHE HB2 H 2.983 0.003 1
301 56 56 PHE HB3 H 2.983 0.003 1
302 56 56 PHE HD1 H 6.707 0.004 1
303 56 56 PHE HD2 H 6.707 0.004 1
304 56 56 PHE HE1 H 6.866 0.003 1
305 56 56 PHE HE2 H 6.866 0.003 1
306 56 56 PHE HZ H 6.958 0.004 1
307 57 57 CYS H H 8.836 0.006 1
308 57 57 CYS HA H 4.529 0.003 1
309 57 57 CYS HB2 H 3.167 0.004 2
310 57 57 CYS HB3 H 2.828 0.003 2
311 58 58 TYR H H 8.249 0.003 1
312 58 58 TYR HA H 4.573 0.003 1
313 58 58 TYR HB2 H 3.098 0.003 2
314 58 58 TYR HB3 H 2.352 0.003 2
315 58 58 TYR HD1 H 7.027 0.003 1
316 58 58 TYR HD2 H 7.027 0.003 1
317 58 58 TYR HE1 H 6.643 0.003 1
318 58 58 TYR HE2 H 6.643 0.003 1
319 59 59 LYS H H 8.396 0.003 1
320 59 59 LYS HA H 4.215 0.006 1
321 59 59 LYS HB2 H 1.872 0.003 2
322 59 59 LYS HB3 H 1.853 0.003 2
323 59 59 LYS HG2 H 1.486 0.003 2
324 59 59 LYS HG3 H 1.427 0.003 2
325 59 59 LYS HD2 H 1.667 0.003 1
326 59 59 LYS HD3 H 1.667 0.003 1
327 59 59 LYS HE2 H 2.968 0.009 1
328 59 59 LYS HE3 H 2.968 0.009 1
329 59 59 LYS HZ H 7.473 0.006 1
330 60 60 ALA H H 8.169 0.003 1
331 60 60 ALA HA H 4.525 0.003 1
332 60 60 ALA HB H 1.421 0.003 1
333 61 61 CYS H H 7.808 0.003 1
334 61 61 CYS HA H 4.391 0.003 1
335 61 61 CYS HB2 H 3.054 0.003 1
336 61 61 CYS HB3 H 3.054 0.003 1
337 62 62 HIS H H 8.821 0.003 1
338 62 62 HIS HA H 4.659 0.004 1
339 62 62 HIS HB2 H 3.253 0.003 2
340 62 62 HIS HB3 H 3.133 0.004 2
341 62 62 HIS HD2 H 7.280 0.008 1
342 62 62 HIS HE1 H 8.569 0.003 1
343 63 63 ASN H H 8.574 0.003 1
344 63 63 ASN HA H 4.665 0.003 1
345 63 63 ASN HB2 H 2.830 0.003 2
346 63 63 ASN HB3 H 2.741 0.003 2
347 63 63 ASN HD21 H 7.590 0.003 2
348 63 63 ASN HD22 H 6.891 0.003 2
349 64 64 SER H H 8.349 0.003 1
350 64 64 SER HA H 4.388 0.003 1
351 64 64 SER HB2 H 3.861 0.003 1
352 64 64 SER HB3 H 3.861 0.003 1
353 65 65 GLU H H 8.329 0.006 1
354 65 65 GLU HA H 4.366 0.006 1
355 65 65 GLU HB2 H 2.105 0.003 2
356 65 65 GLU HB3 H 1.970 0.003 2
357 65 65 GLU HG2 H 2.405 0.003 1
358 65 65 GLU HG3 H 2.405 0.003 1
359 66 66 ILE H H 8.049 0.003 1
360 66 66 ILE HA H 4.158 0.003 1
361 66 66 ILE HB H 1.835 0.003 1
362 66 66 ILE HG12 H 1.431 0.004 2
363 66 66 ILE HG13 H 1.143 0.008 2
364 66 66 ILE HG2 H 0.874 0.004 1
365 66 66 ILE HD1 H 0.813 0.008 1
366 67 67 GLU H H 8.195 0.004 1
367 67 67 GLU HA H 4.295 0.003 1
368 67 67 GLU HB2 H 2.124 0.003 2
369 67 67 GLU HB3 H 1.927 0.003 2
370 67 67 GLU HG2 H 2.398 0.003 1
371 67 67 GLU HG3 H 2.398 0.003 1
stop_
save_