NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
352112 |
2k7p   |
15924 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k7p
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 40
_NOE_completeness_stats.Residue_count 188
_NOE_completeness_stats.Total_atom_count 2777
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 956
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 55.1
_NOE_completeness_stats.Constraint_unexpanded_count 3136
_NOE_completeness_stats.Constraint_count 3136
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2426
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 30
_NOE_completeness_stats.Constraint_intraresidue_count 589
_NOE_completeness_stats.Constraint_surplus_count 178
_NOE_completeness_stats.Constraint_observed_count 2339
_NOE_completeness_stats.Constraint_expected_count 2285
_NOE_completeness_stats.Constraint_matched_count 1258
_NOE_completeness_stats.Constraint_unmatched_count 1081
_NOE_completeness_stats.Constraint_exp_nonobs_count 1027
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 822 670 420 62.7 1.0 >sigma
medium-range 281 251 130 51.8 -0.5 .
long-range 1236 1364 708 51.9 -0.5 .
intermolecular 0 0 0 . . "no multimer"
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 0 0 0 0 0 0 0 0 0 0 . 0 . .
shell 2.00 2.50 331 236 0 49 119 47 13 7 1 0 . 0 71.3 71.3
shell 2.50 3.00 447 306 0 4 92 128 59 20 3 0 . 0 68.5 69.7
shell 3.00 3.50 593 325 0 5 25 122 121 42 8 2 . 0 54.8 63.2
shell 3.50 4.00 914 391 0 0 12 81 183 82 31 2 . 0 42.8 55.1
shell 4.00 4.50 1557 481 0 0 1 34 162 217 53 14 . 0 30.9 45.3
shell 4.50 5.00 2266 328 0 0 3 7 54 146 77 41 . 0 14.5 33.8
shell 5.00 5.50 2475 179 0 0 0 2 11 44 60 62 . 0 7.2 26.2
shell 5.50 6.00 2874 67 0 0 0 0 0 6 29 32 . 0 2.3 20.2
shell 6.00 6.50 3250 18 0 0 0 0 0 0 8 10 . 0 0.6 15.8
shell 6.50 7.00 3479 6 0 0 0 0 0 0 1 5 . 0 0.2 12.9
shell 7.00 7.50 3994 2 0 0 0 0 0 0 0 2 . 0 0.1 10.5
shell 7.50 8.00 4322 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8
shell 8.00 8.50 4658 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 8.50 9.00 4957 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
sums . . 36117 2339 0 58 252 421 603 564 271 170 . 0 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 1 GLY 3 0 2 0 0.0 -2.9 >sigma
1 2 ALA 3 0 5 0 0.0 -2.9 >sigma
1 3 MET 6 0 8 0 0.0 -2.9 >sigma
1 4 ALA 3 1 8 1 12.5 -2.2 >sigma
1 5 PRO 5 4 6 3 50.0 -0.3 .
1 6 GLU 5 5 8 4 50.0 -0.3 .
1 7 ARG 7 5 9 5 55.6 0.0 .
1 8 PRO 5 7 8 6 75.0 1.0 >sigma
1 9 LEU 7 7 5 5 100.0 2.3 >sigma
1 10 VAL 5 5 6 3 50.0 -0.3 .
1 11 GLY 3 3 6 2 33.3 -1.1 >sigma
1 12 VAL 5 1 7 1 14.3 -2.1 >sigma
1 13 ASN 6 0 8 0 0.0 -2.9 >sigma
1 14 GLY 3 3 6 1 16.7 -2.0 >sigma
1 15 LEU 7 7 6 3 50.0 -0.3 .
1 16 ASP 4 5 8 3 37.5 -0.9 .
1 17 VAL 5 9 10 4 40.0 -0.8 .
1 18 THR 4 8 9 4 44.4 -0.6 .
1 19 SER 4 9 10 5 50.0 -0.3 .
1 20 LEU 7 41 43 24 55.8 0.0 .
1 21 ARG 7 25 26 16 61.5 0.3 .
1 22 PRO 5 8 12 5 41.7 -0.7 .
1 23 PHE 7 42 49 21 42.9 -0.6 .
1 24 ASP 4 28 16 11 68.8 0.7 .
1 25 LEU 7 46 52 24 46.2 -0.5 .
1 26 VAL 5 23 24 13 54.2 -0.1 .
1 27 ILE 6 34 51 21 41.2 -0.7 .
1 28 PRO 5 21 16 12 75.0 1.0 >sigma
1 29 PHE 7 63 51 40 78.4 1.2 >sigma
1 30 THR 4 14 12 7 58.3 0.2 .
1 31 ILE 6 32 36 16 44.4 -0.6 .
1 32 LYS 7 2 10 2 20.0 -1.8 >sigma
1 33 LYS 7 6 8 1 12.5 -2.2 >sigma
1 34 GLY 3 16 7 5 71.4 0.8 .
1 35 GLU 5 12 10 6 60.0 0.2 .
1 36 ILE 6 42 59 21 35.6 -1.0 >sigma
1 37 THR 4 18 18 9 50.0 -0.3 .
1 38 GLY 3 25 20 13 65.0 0.5 .
1 39 GLU 5 31 29 17 58.6 0.2 .
1 40 VAL 5 49 53 29 54.7 -0.0 .
1 41 ARG 7 11 26 4 15.4 -2.1 >sigma
1 42 MET 6 33 35 16 45.7 -0.5 .
1 43 PRO 5 14 17 10 58.8 0.2 .
1 44 SER 4 4 11 2 18.2 -1.9 >sigma
1 45 GLY 3 5 7 3 42.9 -0.6 .
1 46 LYS 7 19 25 8 32.0 -1.2 >sigma
1 47 VAL 5 29 27 16 59.3 0.2 .
1 48 ALA 3 25 21 14 66.7 0.6 .
1 49 GLN 7 20 14 10 71.4 0.8 .
1 50 PRO 5 39 44 25 56.8 0.1 .
1 51 THR 4 29 16 15 93.8 2.0 >sigma
1 52 ILE 6 25 49 12 24.5 -1.6 >sigma
1 53 THR 4 12 14 5 35.7 -1.0 >sigma
1 54 ASP 4 16 18 9 50.0 -0.3 .
1 55 ASN 6 37 30 21 70.0 0.8 .
1 56 LYS 7 13 9 5 55.6 0.0 .
1 57 ASP 4 9 15 7 46.7 -0.4 .
1 58 GLY 3 8 11 4 36.4 -1.0 .
1 59 THR 4 29 26 17 65.4 0.5 .
1 60 VAL 5 48 54 29 53.7 -0.1 .
1 61 THR 4 33 35 19 54.3 -0.0 .
1 62 VAL 5 26 52 12 23.1 -1.7 >sigma
1 63 ARG 7 38 32 22 68.8 0.7 .
1 64 TYR 6 50 46 27 58.7 0.2 .
1 65 ALA 3 13 6 5 83.3 1.5 >sigma
1 66 PRO 5 27 30 15 50.0 -0.3 .
1 67 SER 4 12 8 6 75.0 1.0 >sigma
1 68 GLU 5 15 16 10 62.5 0.4 .
1 69 ALA 3 25 23 17 73.9 1.0 .
1 70 GLY 3 24 17 14 82.4 1.4 >sigma
1 71 LEU 7 33 31 19 61.3 0.3 .
1 72 HIS 6 35 34 18 52.9 -0.1 .
1 73 GLU 5 20 25 11 44.0 -0.6 .
1 74 MET 6 51 55 25 45.5 -0.5 .
1 75 ASP 4 25 18 14 77.8 1.2 >sigma
1 76 ILE 6 49 55 21 38.2 -0.9 .
1 77 ARG 7 40 36 19 52.8 -0.1 .
1 78 TYR 6 63 46 37 80.4 1.3 >sigma
1 79 ASP 4 20 12 10 83.3 1.5 >sigma
1 80 ASN 6 19 11 10 90.9 1.9 >sigma
1 81 MET 6 19 10 6 60.0 0.2 .
1 82 HIS 6 28 21 13 61.9 0.3 .
1 83 ILE 6 45 54 26 48.1 -0.4 .
1 84 PRO 5 18 18 12 66.7 0.6 .
1 85 GLY 3 11 17 5 29.4 -1.3 >sigma
1 86 SER 4 28 21 11 52.4 -0.1 .
1 87 PRO 5 19 17 11 64.7 0.5 .
1 88 LEU 7 38 59 21 35.6 -1.0 >sigma
1 89 GLN 7 37 32 22 68.8 0.7 .
1 90 PHE 7 38 44 21 47.7 -0.4 .
1 91 TYR 6 47 44 31 70.5 0.8 .
1 92 VAL 5 47 38 23 60.5 0.3 .
1 93 ASP 4 30 20 15 75.0 1.0 >sigma
1 94 TYR 6 30 23 15 65.2 0.5 .
1 95 VAL 5 17 10 6 60.0 0.2 .
1 96 ASN 6 10 10 4 40.0 -0.8 .
1 97 CYS 4 6 12 3 25.0 -1.6 >sigma
1 98 GLY 3 1 9 1 11.1 -2.3 >sigma
1 99 HIS 6 23 15 9 60.0 0.2 .
1 100 VAL 5 30 36 15 41.7 -0.7 .
1 101 THR 4 33 29 19 65.5 0.5 .
1 102 ALA 3 40 30 19 63.3 0.4 .
1 103 TYR 6 43 36 24 66.7 0.6 .
1 104 GLY 3 25 15 12 80.0 1.3 >sigma
1 105 PRO 5 32 21 13 61.9 0.3 .
1 106 GLY 3 26 24 14 58.3 0.2 .
1 107 LEU 7 64 56 31 55.4 0.0 .
1 108 THR 4 43 37 21 56.8 0.1 .
1 109 HIS 6 51 34 25 73.5 1.0 .
1 110 GLY 3 20 16 10 62.5 0.4 .
1 111 VAL 5 23 33 12 36.4 -1.0 .
1 112 VAL 5 45 44 27 61.4 0.3 .
1 113 ASN 6 23 20 13 65.0 0.5 .
1 114 LYS 7 14 22 11 50.0 -0.3 .
1 115 PRO 5 18 20 12 60.0 0.2 .
1 116 ALA 3 28 19 17 89.5 1.8 >sigma
1 117 THR 4 29 20 16 80.0 1.3 >sigma
1 118 PHE 7 53 62 26 41.9 -0.7 .
1 119 THR 4 24 25 11 44.0 -0.6 .
1 120 VAL 5 27 45 17 37.8 -0.9 .
1 121 ASN 6 34 29 16 55.2 -0.0 .
1 122 THR 4 26 30 13 43.3 -0.6 .
1 123 LYS 7 21 18 15 83.3 1.5 >sigma
1 124 ASP 4 13 15 11 73.3 0.9 .
1 125 ALA 3 21 18 14 77.8 1.2 >sigma
1 126 GLY 3 7 6 4 66.7 0.6 .
1 127 GLU 5 9 8 6 75.0 1.0 >sigma
1 128 GLY 3 13 16 9 56.3 0.1 .
1 129 GLY 3 17 11 8 72.7 0.9 .
1 130 LEU 7 32 34 16 47.1 -0.4 .
1 131 SER 4 25 21 14 66.7 0.6 .
1 132 LEU 7 33 41 14 34.1 -1.1 >sigma
1 133 ALA 3 20 20 12 60.0 0.2 .
1 134 ILE 6 64 57 35 61.4 0.3 .
1 135 GLU 5 30 12 11 91.7 1.9 >sigma
1 136 GLY 3 19 13 10 76.9 1.1 >sigma
1 137 PRO 5 22 20 12 60.0 0.2 .
1 138 SER 4 18 19 9 47.4 -0.4 .
1 139 LYS 7 5 5 3 60.0 0.2 .
1 140 ALA 3 25 25 15 60.0 0.2 .
1 141 GLU 5 10 13 5 38.5 -0.9 .
1 142 ILE 6 52 42 26 61.9 0.3 .
1 143 SER 4 21 10 7 70.0 0.8 .
1 144 CYS 4 15 19 12 63.2 0.4 .
1 145 THR 4 14 11 7 63.6 0.4 .
1 146 ASP 4 7 6 5 83.3 1.5 >sigma
1 147 ASN 6 22 24 11 45.8 -0.5 .
1 148 GLN 7 2 8 2 25.0 -1.6 >sigma
1 149 ASP 4 8 13 5 38.5 -0.9 .
1 150 GLY 3 10 15 9 60.0 0.2 .
1 151 THR 4 21 25 14 56.0 0.0 .
1 152 CYS 4 28 25 15 60.0 0.2 .
1 153 SER 4 19 18 11 61.1 0.3 .
1 154 VAL 5 51 47 25 53.2 -0.1 .
1 155 SER 4 22 18 13 72.2 0.9 .
1 156 TYR 6 53 53 33 62.3 0.4 .
1 157 LEU 7 34 31 20 64.5 0.5 .
1 158 PRO 5 31 46 27 58.7 0.2 .
1 159 VAL 5 21 25 12 48.0 -0.4 .
1 160 LEU 7 29 29 13 44.8 -0.5 .
1 161 PRO 5 16 24 10 41.7 -0.7 .
1 162 GLY 3 19 11 9 81.8 1.4 >sigma
1 163 ASP 4 23 14 13 92.9 2.0 >sigma
1 164 TYR 6 69 51 43 84.3 1.5 >sigma
1 165 SER 4 36 16 15 93.8 2.0 >sigma
1 166 ILE 6 74 59 39 66.1 0.6 .
1 167 LEU 7 27 36 11 30.6 -1.3 >sigma
1 168 VAL 5 32 46 17 37.0 -1.0 .
1 169 LYS 7 42 45 21 46.7 -0.4 .
1 170 TYR 6 60 45 29 64.4 0.5 .
1 171 ASN 6 36 18 11 61.1 0.3 .
1 172 GLU 5 20 13 8 61.5 0.3 .
1 173 GLN 7 20 11 6 54.5 -0.0 .
1 174 HIS 6 34 19 12 63.2 0.4 .
1 175 VAL 5 41 43 24 55.8 0.0 .
1 176 PRO 5 15 18 6 33.3 -1.1 >sigma
1 177 GLY 3 14 19 9 47.4 -0.4 .
1 178 SER 4 30 28 16 57.1 0.1 .
1 179 PRO 5 24 17 10 58.8 0.2 .
1 180 PHE 7 68 59 40 67.8 0.7 .
1 181 THR 4 27 21 16 76.2 1.1 >sigma
1 182 ALA 3 35 23 18 78.3 1.2 >sigma
1 183 ARG 7 28 24 13 54.2 -0.1 .
1 184 VAL 5 39 45 23 51.1 -0.2 .
1 185 THR 4 15 24 11 45.8 -0.5 .
1 186 GLY 3 14 15 10 66.7 0.6 .
1 187 ASP 4 8 12 7 58.3 0.2 .
1 188 ASP 4 5 6 4 66.7 0.6 .
stop_
save_
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