NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type
11873 1s6w 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_


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