data_15037
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of human beta-microseminoprotein
;
_BMRB_accession_number 15037
_BMRB_flat_file_name bmr15037.str
_Entry_type original
_Submission_date 2006-11-17
_Accession_date 2006-11-17
_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 Ghasriani Houman . .
2 Teilum Kaare . .
3 Johnsson Ylva . .
4 Fernlund Per . .
5 Drakenberg 'Torbj rn' . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 403
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-01-10 original author .
stop_
_Original_release_date 2007-01-10
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution structure of human and porcine beta-microseminoprotein.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16930619
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ghasriani Houman . .
2 Teilum Kaare . .
3 Johnsson Ylva . .
4 Fernlund Per . .
5 Drakenberg Torbjorn . .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_volume 362
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 502
_Page_last 515
_Year 2006
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'human beta-microseminoprotein'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity $hMSP
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic ?
_System_thiol_state .
loop_
_Biological_function
Unknown
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_hMSP
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common hMSP
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
loop_
_Biological_function
Unknown
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 94
_Mol_residue_sequence
;
SCYFIPNEGVPGDSTRKCMD
LKGNKHPINSEWQTDNCETC
TCYETEISCCILVSTPVGYD
KDNCQRIFKKEDCKYIVVEK
KDPKKTCSVSEWII
;
loop_
_Residue_seq_code
_Residue_label
1 SER 2 CYS 3 TYR 4 PHE 5 ILE
6 PRO 7 ASN 8 GLU 9 GLY 10 VAL
11 PRO 12 GLY 13 ASP 14 SER 15 THR
16 ARG 17 LYS 18 CYS 19 MET 20 ASP
21 LEU 22 LYS 23 GLY 24 ASN 25 LYS
26 HIS 27 PRO 28 ILE 29 ASN 30 SER
31 GLU 32 TRP 33 GLN 34 THR 35 ASP
36 ASN 37 CYS 38 GLU 39 THR 40 CYS
41 THR 42 CYS 43 TYR 44 GLU 45 THR
46 GLU 47 ILE 48 SER 49 CYS 50 CYS
51 ILE 52 LEU 53 VAL 54 SER 55 THR
56 PRO 57 VAL 58 GLY 59 TYR 60 ASP
61 LYS 62 ASP 63 ASN 64 CYS 65 GLN
66 ARG 67 ILE 68 PHE 69 LYS 70 LYS
71 GLU 72 ASP 73 CYS 74 LYS 75 TYR
76 ILE 77 VAL 78 VAL 79 GLU 80 LYS
81 LYS 82 ASP 83 PRO 84 LYS 85 LYS
86 THR 87 CYS 88 SER 89 VAL 90 SER
91 GLU 92 TRP 93 ILE 94 ILE
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-31
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 15036 hMSP 100.00 97 98.94 98.94 1.11e-59
PDB 2IZ3 "Solution Structure Of Human And Porcine Beta- Microseminoprotein" 100.00 97 98.94 98.94 1.11e-59
PDB 3IX0 "Crystal Structure Of Human Seminal Plasma Protein Psp94" 100.00 94 98.94 98.94 1.00e-59
DBJ BAG35044 "unnamed protein product [Homo sapiens]" 100.00 114 97.87 98.94 3.33e-60
EMBL CAA41002 "prostatic secretory protein (PSP-94) [Homo sapiens]" 100.00 114 98.94 98.94 2.32e-60
EMBL CAB39325 "beta-microseminoprotein [Homo sapiens]" 55.32 71 98.08 98.08 5.46e-29
EMBL CAG33296 "MSMB [Homo sapiens]" 100.00 114 98.94 98.94 2.32e-60
GB AAA36635 "seminal plasma protein precursor [Homo sapiens]" 100.00 114 98.94 98.94 2.32e-60
GB AAA59871 "beta-microseminoprotein [Homo sapiens]" 100.00 114 98.94 98.94 2.32e-60
GB AAB29732 "prostate secretory protein [Homo sapiens]" 100.00 114 98.94 98.94 2.32e-60
GB AAB37355 "prostatic secretory protein 94 [Homo sapiens]" 100.00 114 98.94 98.94 2.32e-60
GB AAH05257 "Microseminoprotein, beta- [Homo sapiens]" 100.00 114 98.94 98.94 2.32e-60
REF NP_002434 "beta-microseminoprotein isoform a precursor [Homo sapiens]" 100.00 114 98.94 98.94 2.32e-60
REF XP_003811861 "PREDICTED: beta-microseminoprotein isoform X1 [Pan paniscus]" 100.00 114 97.87 98.94 7.54e-60
REF XP_004049458 "PREDICTED: beta-microseminoprotein [Gorilla gorilla gorilla]" 100.00 114 97.87 98.94 1.24e-59
REF XP_009456684 "PREDICTED: beta-microseminoprotein [Pan troglodytes]" 100.00 114 97.87 98.94 7.54e-60
SP P08118 "RecName: Full=Beta-microseminoprotein; AltName: Full=Immunoglobulin-binding factor; Short=IGBF; AltName: Full=PN44; AltName: Fu" 100.00 114 98.94 98.94 2.32e-60
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$hMSP 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_name
$hMSP '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
$hMSP . mM 3.4 4.2 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer VARIAN
_Model INOVA
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_TOCSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 1 . mM
pH 6.0 . pH
pressure 1 . atm
temperature 310 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$SPARKY
stop_
loop_
_Experiment_label
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name entity
_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 3 3 TYR H H 8.803 0.02 1
2 3 3 TYR HA H 4.832 0.02 1
3 3 3 TYR HB2 H 3.059 0.02 2
4 3 3 TYR HB3 H 2.883 0.02 2
5 4 4 PHE H H 8.443 0.02 1
6 4 4 PHE HA H 5.758 0.02 1
7 4 4 PHE HB2 H 2.862 0.02 2
8 4 4 PHE HB3 H 2.987 0.02 2
9 5 5 ILE H H 9.200 0.02 1
10 5 5 ILE HA H 4.838 0.02 1
11 5 5 ILE HB H 2.001 0.02 1
12 5 5 ILE HG12 H 1.249 0.02 2
13 5 5 ILE HG13 H 1.633 0.02 2
14 5 5 ILE HG2 H 1.151 0.02 1
15 5 5 ILE HD1 H 1.062 0.02 1
16 7 7 ASN H H 8.021 0.02 1
17 7 7 ASN HA H 4.977 0.02 1
18 7 7 ASN HB2 H 2.769 0.02 2
19 7 7 ASN HB3 H 2.453 0.02 2
20 8 8 GLU H H 8.581 0.02 1
21 8 8 GLU HA H 4.440 0.02 1
22 8 8 GLU HB2 H 2.306 0.02 2
23 8 8 GLU HB3 H 1.992 0.02 2
24 9 9 GLY H H 8.329 0.02 1
25 9 9 GLY HA2 H 4.053 0.02 2
26 9 9 GLY HA3 H 4.018 0.02 2
27 10 10 VAL H H 8.259 0.02 1
28 10 10 VAL HA H 4.490 0.02 1
29 10 10 VAL HB H 2.119 0.02 1
30 10 10 VAL HG1 H 0.959 0.02 2
31 10 10 VAL HG2 H 0.918 0.02 2
32 11 11 PRO HA H 4.365 0.02 1
33 11 11 PRO HB2 H 2.297 0.02 2
34 11 11 PRO HG2 H 1.989 0.02 2
35 11 11 PRO HG3 H 2.101 0.02 2
36 11 11 PRO HD2 H 3.929 0.02 2
37 11 11 PRO HD3 H 3.684 0.02 2
38 12 12 GLY H H 8.610 0.02 1
39 12 12 GLY HA2 H 4.098 0.02 2
40 12 12 GLY HA3 H 3.808 0.02 2
41 13 13 ASP H H 7.868 0.02 1
42 13 13 ASP HA H 4.772 0.02 1
43 13 13 ASP HB2 H 2.829 0.02 2
44 13 13 ASP HB3 H 2.642 0.02 1
45 14 14 SER H H 8.547 0.02 1
46 14 14 SER HA H 4.405 0.02 1
47 14 14 SER HB2 H 4.011 0.02 2
48 14 14 SER HB3 H 3.922 0.02 2
49 15 15 THR H H 8.241 0.02 1
50 15 15 THR HA H 4.342 0.02 1
51 15 15 THR HB H 4.219 0.02 1
52 15 15 THR HG2 H 1.229 0.02 1
53 16 16 ARG H H 8.206 0.02 1
54 16 16 ARG HA H 4.292 0.02 1
55 16 16 ARG HB2 H 1.844 0.02 2
56 17 17 LYS H H 7.845 0.02 1
57 17 17 LYS HA H 4.593 0.02 1
58 17 17 LYS HB2 H 1.586 0.02 2
59 17 17 LYS HB3 H 1.725 0.02 2
60 17 17 LYS HG2 H 1.410 0.02 2
61 17 17 LYS HD2 H 1.290 0.02 2
62 18 18 CYS H H 8.829 0.02 1
63 18 18 CYS HA H 4.820 0.02 1
64 18 18 CYS HB2 H 3.220 0.02 2
65 18 18 CYS HB3 H 2.808 0.02 2
66 19 19 MET H H 8.822 0.02 1
67 19 19 MET HA H 5.035 0.02 1
68 19 19 MET HB2 H 2.547 0.02 2
69 19 19 MET HB3 H 2.234 0.02 2
70 19 19 MET HG2 H 1.777 0.02 2
71 19 19 MET HG3 H 2.051 0.02 2
72 20 20 ASP H H 8.331 0.02 1
73 20 20 ASP HA H 4.737 0.02 1
74 20 20 ASP HB2 H 3.654 0.02 2
75 20 20 ASP HB3 H 2.122 0.02 2
76 21 21 LEU H H 8.167 0.02 1
77 21 21 LEU HA H 4.249 0.02 1
78 21 21 LEU HB2 H 2.024 0.02 2
79 21 21 LEU HB3 H 1.757 0.02 2
80 22 22 LYS H H 8.166 0.02 1
81 22 22 LYS HA H 4.407 0.02 1
82 22 22 LYS HB2 H 1.760 0.02 2
83 22 22 LYS HB3 H 1.688 0.02 2
84 23 23 GLY H H 7.930 0.02 1
85 23 23 GLY HA2 H 4.183 0.02 2
86 23 23 GLY HA3 H 3.637 0.02 2
87 24 24 ASN H H 8.230 0.02 1
88 24 24 ASN HA H 4.580 0.02 1
89 24 24 ASN HB2 H 2.958 0.02 2
90 25 25 LYS H H 8.234 0.02 1
91 25 25 LYS HA H 4.798 0.02 1
92 25 25 LYS HB2 H 1.549 0.02 2
93 25 25 LYS HB3 H 1.374 0.02 2
94 26 26 HIS H H 8.332 0.02 1
95 26 26 HIS HA H 4.568 0.02 1
96 28 28 ILE H H 8.443 0.02 1
97 28 28 ILE HA H 3.722 0.02 1
98 28 28 ILE HB H 1.787 0.02 1
99 28 28 ILE HG12 H 1.493 0.02 2
100 28 28 ILE HG13 H 1.293 0.02 2
101 28 28 ILE HG2 H 0.980 0.02 1
102 28 28 ILE HD1 H 0.873 0.02 1
103 29 29 ASN H H 9.073 0.02 1
104 29 29 ASN HA H 4.269 0.02 1
105 29 29 ASN HB2 H 3.260 0.02 2
106 29 29 ASN HB3 H 3.059 0.02 2
107 30 30 SER H H 7.900 0.02 1
108 30 30 SER HA H 4.657 0.02 1
109 30 30 SER HB2 H 4.182 0.02 2
110 30 30 SER HB3 H 4.024 0.02 2
111 31 31 GLU H H 8.244 0.02 1
112 31 31 GLU HA H 5.680 0.02 1
113 31 31 GLU HB2 H 1.806 0.02 2
114 31 31 GLU HG2 H 2.156 0.02 2
115 31 31 GLU HG3 H 2.065 0.02 2
116 32 32 TRP H H 8.822 0.02 1
117 32 32 TRP HA H 4.989 0.02 1
118 32 32 TRP HB2 H 3.227 0.02 2
119 32 32 TRP HB3 H 2.810 0.02 2
120 32 32 TRP HD1 H 6.776 0.02 1
121 32 32 TRP HE1 H 9.911 0.02 1
122 32 32 TRP HE3 H 6.940 0.02 1
123 32 32 TRP HZ2 H 6.790 0.02 1
124 32 32 TRP HZ3 H 6.409 0.02 1
125 32 32 TRP HH2 H 6.569 0.02 1
126 33 33 GLN H H 8.496 0.02 1
127 33 33 GLN HA H 5.413 0.02 1
128 33 33 GLN HB2 H 2.076 0.02 2
129 33 33 GLN HB3 H 2.175 0.02 2
130 33 33 GLN HG2 H 2.581 0.02 2
131 33 33 GLN HG3 H 2.411 0.02 2
132 34 34 THR H H 8.517 0.02 1
133 34 34 THR HA H 4.913 0.02 1
134 34 34 THR HB H 4.814 0.02 1
135 34 34 THR HG2 H 1.353 0.02 1
136 36 36 ASN H H 8.196 0.02 1
137 36 36 ASN HA H 5.045 0.02 1
138 36 36 ASN HB2 H 2.874 0.02 2
139 36 36 ASN HB3 H 2.458 0.02 2
140 37 37 CYS H H 8.619 0.02 1
141 37 37 CYS HA H 4.354 0.02 1
142 37 37 CYS HB2 H 3.315 0.02 2
143 37 37 CYS HB3 H 3.160 0.02 2
144 38 38 GLU H H 7.222 0.02 1
145 38 38 GLU HA H 5.055 0.02 1
146 38 38 GLU HB2 H 2.108 0.02 2
147 38 38 GLU HB3 H 2.033 0.02 2
148 39 39 THR H H 8.574 0.02 1
149 39 39 THR HA H 4.899 0.02 1
150 39 39 THR HB H 3.796 0.02 1
151 39 39 THR HG2 H 0.995 0.02 1
152 40 40 CYS H H 8.950 0.02 1
153 40 40 CYS HA H 5.499 0.02 1
154 40 40 CYS HB2 H 0.499 0.02 2
155 40 40 CYS HB3 H 1.612 0.02 2
156 41 41 THR H H 8.524 0.02 1
157 41 41 THR HA H 4.775 0.02 1
158 41 41 THR HB H 3.495 0.02 1
159 41 41 THR HG2 H 0.602 0.02 1
160 42 42 CYS H H 8.204 0.02 1
161 42 42 CYS HA H 4.945 0.02 1
162 42 42 CYS HB2 H 3.213 0.02 2
163 42 42 CYS HB3 H 3.106 0.02 2
164 43 43 TYR H H 8.502 0.02 1
165 43 43 TYR HA H 5.118 0.02 1
166 43 43 TYR HB2 H 3.283 0.02 2
167 43 43 TYR HB3 H 3.507 0.02 2
168 44 44 GLU H H 8.863 0.02 1
169 44 44 GLU HA H 3.879 0.02 1
170 44 44 GLU HB2 H 2.117 0.02 2
171 44 44 GLU HB3 H 2.237 0.02 2
172 44 44 GLU HG2 H 2.351 0.02 2
173 45 45 THR H H 8.123 0.02 1
174 45 45 THR HA H 4.661 0.02 1
175 45 45 THR HB H 4.515 0.02 1
176 45 45 THR HG2 H 1.199 0.02 1
177 46 46 GLU H H 7.308 0.02 1
178 46 46 GLU HA H 5.049 0.02 1
179 46 46 GLU HB2 H 2.385 0.02 2
180 46 46 GLU HB3 H 1.844 0.02 2
181 47 47 ILE H H 8.993 0.02 1
182 47 47 ILE HA H 4.935 0.02 1
183 47 47 ILE HB H 1.866 0.02 1
184 47 47 ILE HG2 H 0.932 0.02 1
185 47 47 ILE HD1 H 1.018 0.02 1
186 48 48 SER H H 8.405 0.02 1
187 48 48 SER HA H 5.129 0.02 1
188 48 48 SER HB2 H 3.788 0.02 2
189 48 48 SER HB3 H 3.670 0.02 2
190 49 49 CYS H H 8.542 0.02 1
191 49 49 CYS HA H 5.277 0.02 1
192 49 49 CYS HB2 H 2.163 0.02 2
193 49 49 CYS HB3 H 1.702 0.02 2
194 50 50 CYS H H 8.843 0.02 1
195 50 50 CYS HA H 5.341 0.02 1
196 50 50 CYS HB2 H 2.728 0.02 2
197 50 50 CYS HB3 H 3.098 0.02 2
198 52 52 LEU H H 8.518 0.02 1
199 52 52 LEU HA H 4.556 0.02 1
200 52 52 LEU HB2 H 1.482 0.02 2
201 52 52 LEU HB3 H 1.732 0.02 2
202 53 53 VAL H H 8.201 0.02 1
203 53 53 VAL HA H 4.148 0.02 1
204 53 53 VAL HB H 2.170 0.02 1
205 53 53 VAL HG1 H 1.051 0.02 2
206 53 53 VAL HG2 H 0.986 0.02 2
207 54 54 SER H H 8.438 0.02 1
208 54 54 SER HA H 4.969 0.02 1
209 54 54 SER HB2 H 3.909 0.02 2
210 54 54 SER HB3 H 3.867 0.02 2
211 55 55 THR H H 9.551 0.02 1
212 55 55 THR HA H 4.797 0.02 1
213 55 55 THR HB H 4.059 0.02 1
214 55 55 THR HG2 H 0.946 0.02 1
215 56 56 PRO HD2 H 3.905 0.02 2
216 56 56 PRO HD3 H 3.220 0.02 2
217 57 57 VAL H H 8.432 0.02 1
218 57 57 VAL HA H 4.312 0.02 1
219 57 57 VAL HB H 1.881 0.02 1
220 57 57 VAL HG1 H 0.764 0.02 2
221 57 57 VAL HG2 H 0.696 0.02 2
222 58 58 GLY H H 8.284 0.02 1
223 58 58 GLY HA2 H 4.819 0.02 2
224 59 59 TYR H H 6.984 0.02 1
225 59 59 TYR HA H 4.819 0.02 1
226 59 59 TYR HB2 H 3.040 0.02 2
227 59 59 TYR HB3 H 2.799 0.02 2
228 60 60 ASP H H 8.801 0.02 1
229 60 60 ASP HA H 4.453 0.02 1
230 60 60 ASP HB2 H 3.193 0.02 2
231 60 60 ASP HB3 H 2.628 0.02 2
232 61 61 LYS H H 8.168 0.02 1
233 61 61 LYS HA H 4.136 0.02 1
234 61 61 LYS HB2 H 1.786 0.02 2
235 61 61 LYS HB3 H 1.741 0.02 2
236 61 61 LYS HG2 H 1.228 0.02 2
237 61 61 LYS HG3 H 1.152 0.02 2
238 61 61 LYS HD2 H 1.511 0.02 2
239 61 61 LYS HE2 H 2.802 0.02 2
240 61 61 LYS HE3 H 2.745 0.02 2
241 62 62 ASP H H 8.146 0.02 1
242 62 62 ASP HA H 4.614 0.02 1
243 62 62 ASP HB2 H 2.737 0.02 2
244 62 62 ASP HB3 H 2.633 0.02 2
245 63 63 ASN H H 7.579 0.02 1
246 63 63 ASN HA H 4.964 0.02 1
247 63 63 ASN HB2 H 2.533 0.02 2
248 63 63 ASN HB3 H 2.838 0.02 2
249 64 64 CYS H H 8.128 0.02 1
250 64 64 CYS HA H 5.472 0.02 1
251 64 64 CYS HB2 H 3.720 0.02 2
252 64 64 CYS HB3 H 2.625 0.02 2
253 65 65 GLN H H 9.637 0.02 1
254 65 65 GLN HA H 4.809 0.02 1
255 65 65 GLN HB2 H 1.808 0.02 2
256 65 65 GLN HB3 H 2.050 0.02 2
257 65 65 GLN HG2 H 2.146 0.02 2
258 66 66 ARG H H 8.558 0.02 1
259 66 66 ARG HA H 5.184 0.02 1
260 66 66 ARG HB2 H 1.675 0.02 2
261 66 66 ARG HB3 H 1.502 0.02 2
262 66 66 ARG HG2 H 1.422 0.02 2
263 67 67 ILE H H 9.398 0.02 1
264 67 67 ILE HA H 4.566 0.02 1
265 67 67 ILE HB H 1.811 0.02 1
266 67 67 ILE HG12 H 1.096 0.02 2
267 67 67 ILE HG13 H 1.438 0.02 2
268 67 67 ILE HG2 H 0.891 0.02 1
269 67 67 ILE HD1 H 0.796 0.02 1
270 68 68 PHE H H 9.210 0.02 1
271 68 68 PHE HA H 4.602 0.02 1
272 69 69 LYS H H 8.576 0.02 1
273 69 69 LYS HA H 4.406 0.02 1
274 69 69 LYS HB2 H 1.675 0.02 2
275 69 69 LYS HG2 H 1.380 0.02 2
276 69 69 LYS HG3 H 1.265 0.02 2
277 69 69 LYS HD2 H 1.584 0.02 2
278 69 69 LYS HE2 H 2.824 0.02 2
279 70 70 LYS H H 8.013 0.02 1
280 70 70 LYS HA H 3.207 0.02 1
281 70 70 LYS HB2 H 1.733 0.02 1
282 70 70 LYS HB3 H 1.661 0.02 2
283 70 70 LYS HG2 H 1.403 0.02 2
284 71 71 GLU H H 9.507 0.02 1
285 71 71 GLU HA H 3.960 0.02 1
286 71 71 GLU HB2 H 1.885 0.02 2
287 71 71 GLU HB3 H 1.948 0.02 2
288 71 71 GLU HG2 H 2.266 0.02 2
289 72 72 ASP H H 6.862 0.02 1
290 72 72 ASP HA H 4.788 0.02 1
291 72 72 ASP HB2 H 2.131 0.01 2
292 72 72 ASP HB3 H 2.706 0.02 2
293 73 73 CYS H H 7.929 0.02 1
294 73 73 CYS HA H 4.040 0.02 1
295 73 73 CYS HB2 H 2.946 0.02 2
296 73 73 CYS HB3 H 3.111 0.02 2
297 74 74 LYS H H 7.145 0.02 1
298 74 74 LYS HA H 5.013 0.02 1
299 74 74 LYS HB2 H 1.710 0.02 2
300 74 74 LYS HG2 H 1.121 0.02 2
301 74 74 LYS HG3 H 1.245 0.02 2
302 74 74 LYS HD2 H 1.565 0.02 2
303 74 74 LYS HE2 H 2.818 0.02 2
304 75 75 TYR H H 9.172 0.02 1
305 75 75 TYR HA H 5.587 0.02 1
306 75 75 TYR HB2 H 3.012 0.02 2
307 75 75 TYR HB3 H 2.879 0.02 2
308 76 76 ILE H H 9.054 0.02 1
309 76 76 ILE HA H 4.791 0.02 1
310 76 76 ILE HB H 1.870 0.01 1
311 76 76 ILE HG2 H 0.928 0.02 1
312 76 76 ILE HD1 H 0.839 0.02 1
313 77 77 VAL H H 8.564 0.02 1
314 77 77 VAL HA H 4.852 0.02 1
315 77 77 VAL HB H 1.675 0.02 1
316 77 77 VAL HG1 H 0.179 0.02 2
317 77 77 VAL HG2 H 0.082 0.02 2
318 78 78 VAL H H 8.437 0.02 1
319 78 78 VAL HA H 5.263 0.02 1
320 78 78 VAL HB H 2.314 0.02 1
321 78 78 VAL HG1 H 0.781 0.02 2
322 80 80 LYS H H 8.444 0.02 1
323 80 80 LYS HA H 3.897 0.02 1
324 80 80 LYS HB2 H 1.813 0.02 2
325 80 80 LYS HE2 H 2.870 0.02 2
326 80 80 LYS HE3 H 2.820 0.02 2
327 81 81 LYS H H 8.338 0.02 1
328 81 81 LYS HA H 4.236 0.02 1
329 81 81 LYS HB2 H 1.875 0.02 2
330 81 81 LYS HG2 H 1.450 0.02 2
331 81 81 LYS HD2 H 1.703 0.02 2
332 81 81 LYS HE2 H 3.029 0.02 2
333 82 82 ASP H H 6.701 0.02 1
334 82 82 ASP HA H 4.866 0.01 1
335 82 82 ASP HB2 H 2.928 0.02 2
336 82 82 ASP HB3 H 2.522 0.02 2
337 83 83 PRO HB2 H 2.258 0.02 2
338 83 83 PRO HG2 H 1.918 0.02 2
339 83 83 PRO HG3 H 1.984 0.02 2
340 83 83 PRO HD2 H 3.846 0.02 2
341 83 83 PRO HD3 H 3.507 0.02 2
342 84 84 LYS H H 7.683 0.02 1
343 84 84 LYS HA H 4.249 0.02 1
344 84 84 LYS HB2 H 1.881 0.02 2
345 84 84 LYS HG2 H 1.439 0.02 2
346 84 84 LYS HD2 H 1.700 0.02 2
347 84 84 LYS HE2 H 3.022 0.02 2
348 85 85 LYS H H 8.286 0.02 1
349 85 85 LYS HA H 4.548 0.02 1
350 85 85 LYS HB2 H 1.881 0.02 2
351 85 85 LYS HB3 H 1.765 0.02 2
352 85 85 LYS HG2 H 1.400 0.02 2
353 85 85 LYS HG3 H 1.313 0.02 2
354 85 85 LYS HD2 H 1.700 0.02 2
355 85 85 LYS HE2 H 3.022 0.02 2
356 86 86 THR H H 8.158 0.02 1
357 86 86 THR HA H 4.681 0.02 1
358 86 86 THR HB H 4.314 0.02 1
359 86 86 THR HG2 H 1.326 0.02 1
360 87 87 CYS H H 8.206 0.02 1
361 87 87 CYS HA H 4.945 0.02 1
362 87 87 CYS HB2 H 3.299 0.02 2
363 87 87 CYS HB3 H 3.072 0.02 2
364 88 88 SER H H 8.464 0.02 1
365 88 88 SER HA H 4.340 0.02 1
366 88 88 SER HB2 H 3.841 0.02 2
367 89 89 VAL H H 8.239 0.02 1
368 89 89 VAL HA H 4.306 0.02 1
369 89 89 VAL HB H 1.838 0.02 1
370 89 89 VAL HG1 H 0.587 0.02 2
371 89 89 VAL HG2 H -0.014 0.02 2
372 90 90 SER H H 8.705 0.02 1
373 90 90 SER HA H 4.398 0.02 1
374 90 90 SER HB2 H 4.057 0.02 2
375 90 90 SER HB3 H 3.939 0.02 2
376 91 91 GLU H H 7.683 0.02 1
377 91 91 GLU HA H 4.693 0.02 1
378 91 91 GLU HB2 H 1.872 0.02 2
379 91 91 GLU HG2 H 2.104 0.02 2
380 92 92 TRP H H 8.635 0.02 1
381 92 92 TRP HA H 5.043 0.02 1
382 92 92 TRP HB2 H 2.928 0.02 2
383 92 92 TRP HB3 H 3.112 0.02 2
384 92 92 TRP HD1 H 7.148 0.02 1
385 92 92 TRP HE1 H 10.196 0.02 1
386 92 92 TRP HE3 H 7.521 0.02 1
387 92 92 TRP HZ2 H 7.304 0.02 1
388 92 92 TRP HZ3 H 6.771 0.02 1
389 92 92 TRP HH2 H 7.161 0.02 1
390 93 93 ILE H H 9.133 0.02 1
391 93 93 ILE HA H 4.633 0.02 1
392 93 93 ILE HB H 1.908 0.02 1
393 93 93 ILE HG12 H 1.449 0.02 2
394 93 93 ILE HG13 H 1.184 0.02 2
395 93 93 ILE HG2 H 0.916 0.02 1
396 93 93 ILE HD1 H 0.791 0.02 1
397 94 94 ILE H H 8.058 0.02 1
398 94 94 ILE HA H 4.325 0.02 1
399 94 94 ILE HB H 1.781 0.02 1
400 94 94 ILE HG12 H 1.530 0.02 2
401 94 94 ILE HG13 H 1.189 0.02 2
402 94 94 ILE HG2 H 0.904 0.02 1
403 94 94 ILE HD1 H 0.822 0.02 1
stop_
save_