Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
11873 | 1s6w RC | 6085 | cing | 1-original | 2 | STAR | chemical shift |
###################################################################
# Chemical Shift Ambiguity Code Definitions #
# #
# Codes Definition #
# #
# 1 Unique #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups #
# 3 Aromatic atoms on opposite sides of the ring #
# (e.g. Tyr HE1 and HE2 protons) #
# 4 Intraresidue ambiguities (e.g. Lys HG and #
# HD protons) #
# 5 Interresidue ambiguities (Lys 12 vs. Lys 27) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
# INSTRUCTIONS
# 1) Replace the @-signs with appropriate values.
# 2) Text comments concerning the assignments can be
# supplied in the full deposition.
# 3) Feel free to add or delete rows to the table as needed.
# The row numbers (_Atom_shift_assign_ID values) will be
# re-assigned to sequential values by BMRB
# The atom table chosen for this sequence is:
loop_
_Atom_shift_assign_ID
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
#
#Atom Residue
#shift Seq Residue Atom Atom Shift Ambiguity
#assign code Label Name Type ppm Code
#---------------------------------------------------------------
#
2 1 GLY HA2 H 3.91 2
3 1 GLY HA3 H 3.85 2
5 1 GLY CA C 43.1 1
7 2 CYS H H 8.91 1
8 2 CYS HA H 5.58 1
9 2 CYS HB2 H 3.04 2
10 2 CYS HB3 H 2.69 2
13 2 CYS CA C 56.0 1
14 2 CYS CB C 47.0 1
16 3 ARG H H 8.65 1
17 3 ARG HA H 4.68 1
18 3 ARG HB2 H 1.79 2
19 3 ARG HB3 H 1.75 2
20 3 ARG HG2 H 1.61 2
21 3 ARG HG3 H 1.29 2
22 3 ARG HD2 H 2.91 2
23 3 ARG HD3 H 2.99 2
24 3 ARG HE H 6.93 1
30 3 ARG CA C 54.7 1
31 3 ARG CB C 33.3 1
32 3 ARG CG C 26.3 1
33 3 ARG CD C 43.4 1
35 3 ARG N N 120.7 1
39 4 PHE H H 8.83 1
40 4 PHE HA H 4.94 1
41 4 PHE HB2 H 3.04 2
42 4 PHE HB3 H 2.93 2
43 4 PHE HD1 H 7.08 3
44 4 PHE HD2 H 7.08 3
45 4 PHE HE1 H 7.28 3
46 4 PHE HE2 H 7.28 3
47 4 PHE HZ H 7.21 1
49 4 PHE CA C 57.3 1
50 4 PHE CB C 39.6 1
52 4 PHE CD1 C 131.8 3
53 4 PHE CD2 C 131.8 3
54 4 PHE CE1 C 131.0 3
55 4 PHE CE2 C 131.0 3
56 4 PHE CZ C 130.0 1
58 5 CYS H H 8.81 1
59 5 CYS HA H 4.79 1
60 5 CYS HB2 H 3.53 2
61 5 CYS HB3 H 3.16 2
64 5 CYS CA C 53.9 1
65 5 CYS CB C 41.5 1
67 6 CYS H H 8.80 1
68 6 CYS HA H 5.10 1
69 6 CYS HB2 H 2.77 2
70 6 CYS HB3 H 3.03 2
73 6 CYS CA C 55.2 1
74 6 CYS CB C 46.5 1
76 7 ASN H H 8.79 1
77 7 ASN HA H 4.51 1
78 7 ASN HB2 H 2.78 2
79 7 ASN HB3 H 3.01 2
83 7 ASN CA C 54.8 1
84 7 ASN CB C 37.2 1
88 8 CYS H H 8.00 1
89 8 CYS HA H 5.10 1
90 8 CYS HB2 H 3.29 2
91 8 CYS HB3 H 3.29 2
94 8 CYS CA C 56.8 1
95 8 CYS CB C 42.6 1
97 9 CYS H H 8.82 1
98 9 CYS HA H 5.04 1
99 9 CYS HB2 H 3.25 2
100 9 CYS HB3 H 3.04 2
103 9 CYS CA C 55.1 1
104 9 CYS CB C 41.3 1
106 10 PRO HA H 4.23 1
107 10 PRO HB2 H 2.25 2
108 10 PRO HB3 H 1.80 2
109 10 PRO HG2 H 1.92 2
110 10 PRO HG3 H 1.96 2
111 10 PRO HD2 H 3.73 2
112 10 PRO HD3 H 3.73 2
114 10 PRO CA C 63.6 1
115 10 PRO CB C 31.7 1
116 10 PRO CG C 27.4 1
117 10 PRO CD C 50.9 1
119 11 ASN H H 8.83 1
120 11 ASN HA H 4.32 1
121 11 ASN HB2 H 2.92 2
122 11 ASN HB3 H 3.02 2
126 11 ASN CA C 54.5 1
127 11 ASN CB C 39.5 1
131 12 MET H H 7.59 1
132 12 MET HA H 4.50 1
133 12 MET HB2 H 2.02 2
134 12 MET HB3 H 1.79 2
135 12 MET HG2 H 2.37 2
136 12 MET HG3 H 2.43 2
137 12 MET HE H 2.00 1
139 12 MET CA C 55.6 1
140 12 MET CB C 34.8 1
141 12 MET CG C 32.0 1
142 12 MET CE C 17.4 1
143 12 MET N N 119.0 1
144 13 SER H H 8.70 1
145 13 SER HA H 4.65 1
146 13 SER HB2 H 3.86 2
147 13 SER HB3 H 3.81 2
150 13 SER CA C 57.7 1
151 13 SER CB C 63.2 1
152 13 SER N N 121.2 1
153 14 GLY H H 8.29 1
154 14 GLY HA2 H 4.16 2
155 14 GLY HA3 H 4.02 2
157 14 GLY CA C 44.3 1
158 14 GLY N N 111.4 1
159 15 CYS H H 8.66 1
160 15 CYS HA H 5.37 1
161 15 CYS HB2 H 2.72 2
162 15 CYS HB3 H 3.13 2
165 15 CYS CA C 55.3 1
166 15 CYS CB C 46.8 1
167 15 CYS N N 120.1 1
168 16 GLY H H 8.32 1
169 16 GLY HA2 H 2.72 2
170 16 GLY HA3 H 3.13 2
172 16 GLY CA C 45.3 1
173 16 GLY N N 111.9 1
174 17 VAL H H 8.52 1
175 17 VAL HA H 4.35 1
176 17 VAL HB H 1.94 1
177 17 VAL HG1 H 1.05 2
178 17 VAL HG2 H 0.90 2
180 17 VAL CA C 63.0 1
181 17 VAL CB C 32.3 1
182 17 VAL CG1 C 22.4 2
183 17 VAL CG2 C 22.6 2
184 17 VAL N N 120.7 1
185 18 CYS H H 9.25 1
186 18 CYS HA H 5.11 1
187 18 CYS HB2 H 3.11 2
188 18 CYS HB3 H 2.85 2
191 18 CYS CA C 53.7 1
192 18 CYS CB C 40.4 1
193 18 CYS N N 127.2 1
194 19 CYS H H 9.30 1
195 19 CYS HA H 5.42 1
196 19 CYS HB2 H 3.08 2
197 19 CYS HB3 H 2.99 2
200 19 CYS CA C 55.5 1
201 19 CYS CB C 39.5 1
202 19 CYS N N 128.3 1
203 20 ARG H H 7.56 1
204 20 ARG HA H 4.56 1
205 20 ARG HB2 H 1.59 2
206 20 ARG HB3 H 1.77 2
207 20 ARG HG2 H 1.44 2
208 20 ARG HG3 H 1.44 2
209 20 ARG HD2 H 3.11 2
210 20 ARG HD3 H 3.11 2
211 20 ARG HE H 7.19 1
217 20 ARG CA C 55.1 1
218 20 ARG CB C 31.5 1
219 20 ARG CG C 26.7 1
220 20 ARG CD C 46.7 1
226 21 PHE H H 8.06 1
227 21 PHE HA H 4.43 1
228 21 PHE HB2 H 2.75 2
229 21 PHE HB3 H 3.26 2
230 21 PHE HD1 H 7.27 3
231 21 PHE HD2 H 7.27 3
232 21 PHE HE1 H 7.31 3
233 21 PHE HE2 H 7.31 3
234 21 PHE HZ H 7.27 1
236 21 PHE CA C 59.5 1
237 21 PHE CB C 41.0 1
239 21 PHE CD1 C 129.4 4
240 21 PHE CD2 C 129.4 4
241 21 PHE CE1 C 131.3 3
242 21 PHE CE2 C 131.3 3
243 21 PHE CZ C 132.0 4
stop_
# The following loop is used to define sets of Atom-shift assignment IDs that
# represent related ambiguous assignments taken from the above list of
# assigned chemical shifts. Each element in the set should be separated by a
# comma, as shown in the example below, and is the assignment ID for a chemical
# shift assignment that has been given as ambiguity code of 4 or 5. Each set
# indicates that the observed chemical shifts are related to the defined
# atoms, but have not been assigned uniquely to a specific atom in the set.
loop_
_Atom_shift_assign_ID_ambiguity
#
# Sets of Atom-shift Assignment Ambiguities
#
# ------------------------------------------
# Example: 5,4,7
#
@
stop_