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 |
|
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484258 |
2gzo   |
7180 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2gzo
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 195
_NOE_completeness_stats.Total_atom_count 2866
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1018
_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 35.9
_NOE_completeness_stats.Constraint_unexpanded_count 1600
_NOE_completeness_stats.Constraint_count 1600
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1786
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 1
_NOE_completeness_stats.Constraint_intraresidue_count 443
_NOE_completeness_stats.Constraint_surplus_count 126
_NOE_completeness_stats.Constraint_observed_count 1030
_NOE_completeness_stats.Constraint_expected_count 1689
_NOE_completeness_stats.Constraint_matched_count 607
_NOE_completeness_stats.Constraint_unmatched_count 423
_NOE_completeness_stats.Constraint_exp_nonobs_count 1082
_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 405 777 289 37.2 0.7 .
medium-range 134 210 65 31.0 -1.0 >sigma
long-range 491 702 253 36.0 0.3 .
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 5 2 0 0 0 0 0 0 0 0 . 2 40.0 40.0
shell 2.00 2.50 143 97 2 37 27 6 3 2 5 1 . 14 67.8 66.9
shell 2.50 3.00 334 167 0 10 31 37 15 13 9 8 . 44 50.0 55.2
shell 3.00 3.50 447 160 0 0 11 28 30 13 15 17 . 46 35.8 45.9
shell 3.50 4.00 760 181 0 0 2 24 40 18 21 11 . 65 23.8 35.9
shell 4.00 4.50 1209 177 0 0 0 0 21 27 23 22 . 84 14.6 27.1
shell 4.50 5.00 1923 128 0 0 0 0 0 10 17 21 . 80 6.7 18.9
shell 5.00 5.50 2475 66 0 0 0 0 0 0 3 8 . 55 2.7 13.4
shell 5.50 6.00 2946 26 0 0 0 0 0 0 0 2 . 24 0.9 9.8
shell 6.00 6.50 3163 19 0 0 0 0 0 0 0 0 . 19 0.6 7.6
shell 6.50 7.00 3568 7 0 0 0 0 0 0 0 0 . 7 0.2 6.1
shell 7.00 7.50 3968 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9
shell 7.50 8.00 4468 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1
shell 8.00 8.50 4805 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4
shell 8.50 9.00 5180 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9
sums . . 35394 1030 2 47 71 95 109 83 93 90 . 440 . .
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 MET 6 0 4 0 0.0 -1.3 >sigma
1 2 GLU 5 0 9 0 0.0 -1.3 >sigma
1 3 SER 4 0 9 0 0.0 -1.3 >sigma
1 4 LEU 7 19 28 9 32.1 0.1 .
1 5 GLN 7 7 10 2 20.0 -0.4 .
1 6 ASN 6 0 11 0 0.0 -1.3 >sigma
1 7 HIS 6 5 17 5 29.4 -0.0 .
1 8 PHE 7 56 66 38 57.6 1.2 >sigma
1 9 LEU 7 45 62 25 40.3 0.5 .
1 10 ILE 6 42 45 25 55.6 1.2 >sigma
1 11 ALA 3 16 23 10 43.5 0.6 .
1 12 MET 6 3 10 1 10.0 -0.9 .
1 13 PRO 5 0 8 0 0.0 -1.3 >sigma
1 14 SER 4 5 7 1 14.3 -0.7 .
1 15 LEU 7 21 13 7 53.8 1.1 >sigma
1 16 ASP 4 4 8 3 37.5 0.4 .
1 17 ASP 4 4 7 3 42.9 0.6 .
1 18 THR 4 7 11 4 36.4 0.3 .
1 19 PHE 7 3 7 1 14.3 -0.7 .
1 20 PHE 7 16 18 7 38.9 0.4 .
1 21 GLU 5 5 14 5 35.7 0.3 .
1 22 ARG 7 4 14 4 28.6 -0.0 .
1 23 THR 4 6 22 5 22.7 -0.3 .
1 24 VAL 5 29 34 16 47.1 0.8 .
1 25 ILE 6 34 59 19 32.2 0.1 .
1 26 TYR 6 40 46 21 45.7 0.7 .
1 27 LEU 7 32 48 17 35.4 0.3 .
1 28 CYS 4 12 19 5 26.3 -0.1 .
1 29 GLU 5 14 10 8 80.0 2.2 >sigma
1 30 HIS 6 12 11 9 81.8 2.3 >sigma
1 31 ASP 4 4 8 2 25.0 -0.2 .
1 32 GLU 5 0 10 0 0.0 -1.3 >sigma
1 33 LYS 7 5 11 4 36.4 0.3 .
1 34 GLY 3 5 9 5 55.6 1.2 >sigma
1 35 ALA 3 14 18 7 38.9 0.4 .
1 36 MET 6 14 13 10 76.9 2.1 >sigma
1 37 GLY 3 19 24 13 54.2 1.1 >sigma
1 38 LEU 7 28 42 11 26.2 -0.1 .
1 39 VAL 5 18 40 12 30.0 0.0 .
1 40 ILE 6 34 39 20 51.3 1.0 .
1 41 ASN 6 8 20 4 20.0 -0.4 .
1 42 LYS 7 4 13 3 23.1 -0.3 .
1 43 PRO 5 1 14 1 7.1 -1.0 .
1 44 LEU 7 13 25 5 20.0 -0.4 .
1 45 GLY 3 3 12 2 16.7 -0.6 .
1 46 ILE 6 22 44 11 25.0 -0.2 .
1 47 GLU 5 19 19 9 47.4 0.8 .
1 48 VAL 5 21 31 12 38.7 0.4 .
1 49 ASN 6 16 19 10 52.6 1.0 >sigma
1 50 SER 4 14 19 9 47.4 0.8 .
1 51 LEU 7 9 30 7 23.3 -0.3 .
1 52 LEU 7 17 24 10 41.7 0.5 .
1 53 GLU 5 10 17 9 52.9 1.0 >sigma
1 54 GLN 7 5 14 5 35.7 0.3 .
1 55 MET 6 6 18 5 27.8 -0.1 .
1 56 ASP 4 1 10 1 10.0 -0.9 .
1 57 LEU 7 0 11 0 0.0 -1.3 >sigma
1 58 PRO 5 0 11 0 0.0 -1.3 >sigma
1 59 THR 4 0 7 0 0.0 -1.3 >sigma
1 60 GLU 5 0 9 0 0.0 -1.3 >sigma
1 61 GLN 7 0 10 0 0.0 -1.3 >sigma
1 62 VAL 5 0 10 0 0.0 -1.3 >sigma
1 63 SER 4 0 8 0 0.0 -1.3 >sigma
1 64 ALA 3 0 6 0 0.0 -1.3 >sigma
1 65 ASP 4 3 6 3 50.0 0.9 .
1 66 LEU 7 9 13 4 30.8 0.1 .
1 67 ALA 3 2 12 2 16.7 -0.6 .
1 68 MET 6 0 10 0 0.0 -1.3 >sigma
1 69 GLY 3 1 10 0 0.0 -1.3 >sigma
1 70 SER 4 5 16 3 18.8 -0.5 .
1 71 GLN 7 5 8 2 25.0 -0.2 .
1 72 VAL 5 19 44 11 25.0 -0.2 .
1 73 LEU 7 21 29 12 41.4 0.5 .
1 74 MET 6 20 34 12 35.3 0.3 .
1 75 GLY 3 10 21 7 33.3 0.2 .
1 76 GLY 3 6 19 3 15.8 -0.6 .
1 77 PRO 5 0 14 0 0.0 -1.3 >sigma
1 78 VAL 5 17 22 5 22.7 -0.3 .
1 79 SER 4 0 9 0 0.0 -1.3 >sigma
1 80 GLN 7 0 8 0 0.0 -1.3 >sigma
1 81 ASP 4 0 8 0 0.0 -1.3 >sigma
1 82 ARG 7 0 9 0 0.0 -1.3 >sigma
1 83 GLY 3 0 12 0 0.0 -1.3 >sigma
1 84 PHE 7 19 37 9 24.3 -0.2 .
1 85 VAL 5 28 42 18 42.9 0.6 .
1 86 LEU 7 37 36 21 58.3 1.3 >sigma
1 87 HIS 6 10 16 5 31.3 0.1 .
1 88 THR 4 13 20 8 40.0 0.5 .
1 89 SER 4 15 15 10 66.7 1.6 >sigma
1 90 GLN 7 7 12 5 41.7 0.5 .
1 91 PRO 5 0 11 0 0.0 -1.3 >sigma
1 92 TYR 6 3 9 3 33.3 0.2 .
1 93 TRP 10 13 18 11 61.1 1.4 >sigma
1 94 ALA 3 9 7 7 100.0 3.1 >sigma
1 95 ASN 6 10 13 7 53.8 1.1 >sigma
1 96 SER 4 8 10 5 50.0 0.9 .
1 97 THR 4 12 15 7 46.7 0.8 .
1 98 GLU 5 7 9 5 55.6 1.2 >sigma
1 99 LEU 7 9 8 5 62.5 1.5 >sigma
1 100 GLY 3 4 9 2 22.2 -0.3 .
1 101 SER 4 0 6 0 0.0 -1.3 >sigma
1 102 GLY 3 0 6 0 0.0 -1.3 >sigma
1 103 LEU 7 14 27 7 25.9 -0.2 .
1 104 MET 6 27 27 16 59.3 1.3 >sigma
1 105 LEU 7 42 34 23 67.6 1.7 >sigma
1 106 THR 4 18 30 13 43.3 0.6 .
1 107 THR 4 5 14 5 35.7 0.3 .
1 108 SER 4 4 7 2 28.6 -0.0 .
1 109 ARG 7 3 14 1 7.1 -1.0 .
1 110 ASP 4 4 12 3 25.0 -0.2 .
1 111 VAL 5 31 42 20 47.6 0.8 .
1 112 LEU 7 23 34 14 41.2 0.5 .
1 113 THR 4 15 12 7 58.3 1.3 >sigma
1 114 ALA 3 15 20 9 45.0 0.7 .
1 115 ILE 6 23 38 17 44.7 0.7 .
1 116 GLY 3 1 10 0 0.0 -1.3 >sigma
1 117 SER 4 2 11 1 9.1 -0.9 .
1 118 LYS 7 0 9 0 0.0 -1.3 >sigma
1 119 ARG 7 1 9 1 11.1 -0.8 .
1 120 SER 4 1 8 1 12.5 -0.8 .
1 121 PRO 5 0 12 0 0.0 -1.3 >sigma
1 122 ASP 4 3 13 3 23.1 -0.3 .
1 123 LYS 7 16 21 9 42.9 0.6 .
1 124 PHE 7 25 31 16 51.6 1.0 .
1 125 LEU 7 22 27 13 48.1 0.8 .
1 126 VAL 5 31 39 16 41.0 0.5 .
1 127 ALA 3 22 26 15 57.7 1.3 >sigma
1 128 LEU 7 15 27 7 25.9 -0.2 .
1 129 GLY 3 8 12 4 33.3 0.2 .
1 130 TYR 6 35 30 13 43.3 0.6 .
1 131 ALA 3 25 24 15 62.5 1.5 >sigma
1 132 GLY 3 9 12 4 33.3 0.2 .
1 133 TRP 10 24 38 16 42.1 0.6 .
1 134 SER 4 8 10 6 60.0 1.4 >sigma
1 135 LYS 7 5 10 4 40.0 0.5 .
1 136 ASN 6 3 11 3 27.3 -0.1 .
1 137 GLN 7 2 10 2 20.0 -0.4 .
1 138 LEU 7 0 9 0 0.0 -1.3 >sigma
1 139 GLU 5 0 12 0 0.0 -1.3 >sigma
1 140 GLN 7 11 15 6 40.0 0.5 .
1 141 GLU 5 9 17 6 35.3 0.3 .
1 142 LEU 7 29 30 13 43.3 0.6 .
1 143 ALA 3 16 17 10 58.8 1.3 >sigma
1 144 ASP 4 8 9 5 55.6 1.2 >sigma
1 145 ASN 6 8 15 4 26.7 -0.1 .
1 146 SER 4 7 7 3 42.9 0.6 .
1 147 TRP 10 31 42 14 33.3 0.2 .
1 148 LEU 7 21 26 13 50.0 0.9 .
1 149 THR 4 19 23 14 60.9 1.4 >sigma
1 150 ILE 6 19 37 14 37.8 0.4 .
1 151 PRO 5 6 14 6 42.9 0.6 .
1 152 ALA 3 20 20 15 75.0 2.0 >sigma
1 153 ASP 4 13 18 8 44.4 0.7 .
1 154 HIS 6 7 13 5 38.5 0.4 .
1 155 ALA 3 9 17 6 35.3 0.3 .
1 156 LEU 7 43 43 25 58.1 1.3 >sigma
1 157 LEU 7 43 46 25 54.3 1.1 >sigma
1 158 PHE 7 24 22 10 45.5 0.7 .
1 159 ASP 4 9 14 5 35.7 0.3 .
1 160 ILE 6 26 31 14 45.2 0.7 .
1 161 ASN 6 0 8 0 0.0 -1.3 >sigma
1 162 HIS 6 0 8 0 0.0 -1.3 >sigma
1 163 GLU 5 2 11 1 9.1 -0.9 .
1 164 ASP 4 9 13 5 38.5 0.4 .
1 165 ARG 7 10 24 8 33.3 0.2 .
1 166 TRP 10 16 29 10 34.5 0.2 .
1 167 GLN 7 17 17 10 58.8 1.3 >sigma
1 168 GLN 7 29 24 16 66.7 1.6 >sigma
1 169 ALA 3 25 28 16 57.1 1.2 >sigma
1 170 SER 4 12 16 8 50.0 0.9 .
1 171 ARG 7 7 12 4 33.3 0.2 .
1 172 SER 4 0 10 0 0.0 -1.3 >sigma
1 173 LEU 7 0 8 0 0.0 -1.3 >sigma
1 174 GLY 3 0 7 0 0.0 -1.3 >sigma
1 175 PHE 7 0 7 0 0.0 -1.3 >sigma
1 176 GLU 5 0 9 0 0.0 -1.3 >sigma
1 177 ALA 3 0 8 0 0.0 -1.3 >sigma
1 178 TRP 10 0 6 0 0.0 -1.3 >sigma
1 179 GLN 7 0 8 0 0.0 -1.3 >sigma
1 180 LEU 7 0 9 0 0.0 -1.3 >sigma
1 181 SER 4 0 7 0 0.0 -1.3 >sigma
1 182 THR 4 0 5 0 0.0 -1.3 >sigma
1 183 GLN 7 0 5 0 0.0 -1.3 >sigma
1 184 ALA 3 0 6 0 0.0 -1.3 >sigma
1 185 GLY 3 0 6 0 0.0 -1.3 >sigma
1 186 HIS 6 0 7 0 0.0 -1.3 >sigma
1 187 ALA 3 0 4 0 0.0 -1.3 >sigma
stop_
save_
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