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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500453 |
2la3   |
17501 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2la3
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 191
_NOE_completeness_stats.Total_atom_count 3164
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1118
_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 53.2
_NOE_completeness_stats.Constraint_unexpanded_count 3693
_NOE_completeness_stats.Constraint_count 3693
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3119
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 789
_NOE_completeness_stats.Constraint_surplus_count 132
_NOE_completeness_stats.Constraint_observed_count 2772
_NOE_completeness_stats.Constraint_expected_count 3004
_NOE_completeness_stats.Constraint_matched_count 1597
_NOE_completeness_stats.Constraint_unmatched_count 1175
_NOE_completeness_stats.Constraint_exp_nonobs_count 1407
_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 954 863 532 61.6 0.8 .
medium-range 756 746 412 55.2 0.1 .
long-range 1062 1395 653 46.8 -0.9 .
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 10 10 0 2 5 1 1 0 1 0 . 0 100.0 100.0
shell 2.00 2.50 236 194 1 22 82 51 27 8 2 1 . 0 82.2 82.9
shell 2.50 3.00 592 422 0 12 109 132 100 50 17 2 . 0 71.3 74.7
shell 3.00 3.50 811 428 0 1 47 122 129 75 45 9 . 0 52.8 63.9
shell 3.50 4.00 1355 543 0 2 5 100 179 149 86 22 . 0 40.1 53.2
shell 4.00 4.50 2013 605 0 0 1 12 142 247 171 32 . 0 30.1 43.9
shell 4.50 5.00 2755 376 0 0 0 3 14 153 165 41 . 0 13.6 33.2
shell 5.00 5.50 3501 159 0 0 0 0 3 21 81 54 . 0 4.5 24.3
shell 5.50 6.00 4090 32 0 0 0 0 0 3 14 15 . 0 0.8 18.0
shell 6.00 6.50 4376 3 0 0 0 0 0 0 1 2 . 0 0.1 14.0
shell 6.50 7.00 4980 0 0 0 0 0 0 0 0 0 . 0 0.0 11.2
shell 7.00 7.50 5332 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2
shell 7.50 8.00 6082 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 8.00 8.50 6594 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
shell 8.50 9.00 7096 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6
sums . . 49823 2772 1 39 249 421 595 706 583 178 . 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 5 2 0 0.0 -3.3 >sigma
1 2 MET 6 8 11 2 18.2 -2.2 >sigma
1 3 ASN 6 15 11 6 54.5 -0.0 .
1 4 THR 4 10 7 4 57.1 0.1 .
1 5 VAL 5 28 39 14 35.9 -1.1 >sigma
1 6 LYS 7 21 16 9 56.3 0.1 .
1 7 ASN 6 37 27 20 74.1 1.2 >sigma
1 8 LYS 7 36 46 21 45.7 -0.5 .
1 9 GLN 7 22 22 12 54.5 -0.0 .
1 10 GLU 5 22 33 14 42.4 -0.7 .
1 11 ILE 6 44 65 30 46.2 -0.5 .
1 12 LEU 7 46 50 24 48.0 -0.4 .
1 13 GLU 5 10 14 6 42.9 -0.7 .
1 14 ALA 3 31 25 17 68.0 0.8 .
1 15 PHE 7 44 62 25 40.3 -0.9 .
1 16 ARG 7 18 27 11 40.7 -0.8 .
1 17 GLU 5 12 14 7 50.0 -0.3 .
1 18 SER 4 28 22 16 72.7 1.1 >sigma
1 19 PRO 5 15 11 7 63.6 0.5 .
1 20 ASP 4 23 16 10 62.5 0.5 .
1 21 MET 6 40 45 25 55.6 0.0 .
1 22 MET 6 32 34 17 50.0 -0.3 .
1 23 ALA 3 29 19 12 63.2 0.5 .
1 24 ILE 6 51 52 31 59.6 0.3 .
1 25 LEU 7 35 62 22 35.5 -1.2 >sigma
1 26 THR 4 34 22 15 68.2 0.8 .
1 27 ILE 6 42 46 28 60.9 0.4 .
1 28 ILE 6 41 61 28 45.9 -0.5 .
1 29 ARG 7 28 38 19 50.0 -0.3 .
1 30 ASP 4 21 14 9 64.3 0.6 .
1 31 LEU 7 37 42 19 45.2 -0.6 .
1 32 GLY 3 11 8 5 62.5 0.5 .
1 33 LEU 7 34 48 24 50.0 -0.3 .
1 34 LYS 7 17 16 14 87.5 2.0 >sigma
1 35 ASP 4 14 12 10 83.3 1.7 >sigma
1 36 SER 4 26 26 16 61.5 0.4 .
1 37 TRP 10 52 73 36 49.3 -0.3 .
1 38 LEU 7 38 50 20 40.0 -0.9 .
1 39 ALA 3 44 27 22 81.5 1.6 >sigma
1 40 ALA 3 34 24 22 91.7 2.2 >sigma
1 41 GLY 3 14 11 6 54.5 -0.0 .
1 42 SER 4 28 30 16 53.3 -0.1 .
1 43 VAL 5 40 46 20 43.5 -0.7 .
1 44 ARG 7 33 51 19 37.3 -1.1 >sigma
1 45 ASN 6 24 31 18 58.1 0.2 .
1 46 PHE 7 49 61 28 45.9 -0.5 .
1 47 ILE 6 43 59 28 47.5 -0.4 .
1 48 TRP 10 74 67 39 58.2 0.2 .
1 49 ASN 6 40 46 28 60.9 0.4 .
1 50 LEU 7 33 50 21 42.0 -0.8 .
1 51 LEU 7 39 44 20 45.5 -0.6 .
1 52 SER 4 21 20 11 55.0 0.0 .
1 53 ASP 4 10 4 1 25.0 -1.8 >sigma
1 54 LYS 7 42 48 26 54.2 -0.0 .
1 55 SER 4 17 13 9 69.2 0.9 .
1 56 PRO 5 43 45 28 62.2 0.5 .
1 57 PHE 7 40 34 20 58.8 0.2 .
1 58 ASP 4 16 11 5 45.5 -0.6 .
1 59 HIS 6 12 20 4 20.0 -2.1 >sigma
1 60 GLU 5 17 11 7 63.6 0.5 .
1 61 THR 4 24 19 12 63.2 0.5 .
1 62 ASP 4 21 15 13 86.7 1.9 >sigma
1 63 ILE 6 57 67 37 55.2 0.0 .
1 64 ASP 4 35 20 15 75.0 1.2 >sigma
1 65 VAL 5 43 50 24 48.0 -0.4 .
1 66 ILE 6 69 47 37 78.7 1.5 >sigma
1 67 PHE 7 57 65 35 53.8 -0.1 .
1 68 PHE 7 24 32 17 53.1 -0.1 .
1 69 ASP 4 20 22 11 50.0 -0.3 .
1 70 PRO 5 17 28 15 53.6 -0.1 .
1 71 ASP 4 10 9 6 66.7 0.7 .
1 72 PHE 7 32 37 20 54.1 -0.0 .
1 73 SER 4 18 16 11 68.8 0.8 .
1 74 TYR 6 25 25 15 60.0 0.3 .
1 75 GLU 5 23 25 15 60.0 0.3 .
1 76 GLU 5 23 29 13 44.8 -0.6 .
1 77 THR 4 39 36 20 55.6 0.0 .
1 78 LEU 7 29 28 17 60.7 0.4 .
1 79 LEU 7 27 30 18 60.0 0.3 .
1 80 LEU 7 25 42 16 38.1 -1.0 >sigma
1 81 GLU 5 39 30 20 66.7 0.7 .
1 82 LYS 7 23 28 17 60.7 0.4 .
1 83 LYS 7 23 41 11 26.8 -1.7 >sigma
1 84 LEU 7 54 59 28 47.5 -0.4 .
1 85 ARG 7 24 28 13 46.4 -0.5 .
1 86 GLU 5 11 16 5 31.3 -1.4 >sigma
1 87 ASP 4 21 19 13 68.4 0.8 .
1 88 PHE 7 36 44 23 52.3 -0.1 .
1 89 PRO 5 13 13 9 69.2 0.9 .
1 90 GLN 7 17 24 13 54.2 -0.0 .
1 91 TYR 6 48 45 29 64.4 0.6 .
1 92 GLN 7 25 27 14 51.9 -0.2 .
1 93 TRP 10 86 72 52 72.2 1.1 >sigma
1 94 GLU 5 24 20 15 75.0 1.2 >sigma
1 95 LEU 7 49 57 24 42.1 -0.8 .
1 96 LYS 7 32 34 20 58.8 0.2 .
1 97 ASN 6 43 39 24 61.5 0.4 .
1 98 GLN 7 52 44 28 63.6 0.5 .
1 99 VAL 5 33 36 21 58.3 0.2 .
1 100 TYR 6 27 32 17 53.1 -0.1 .
1 101 MET 6 22 30 14 46.7 -0.5 .
1 102 HIS 6 0 8 0 0.0 -3.3 >sigma
1 103 GLN 7 12 15 3 20.0 -2.1 >sigma
1 104 HIS 6 14 12 8 66.7 0.7 .
1 105 SER 4 14 16 10 62.5 0.5 .
1 106 PRO 5 17 27 10 37.0 -1.1 >sigma
1 107 HIS 6 11 11 6 54.5 -0.0 .
1 108 THR 4 13 12 6 50.0 -0.3 .
1 109 ALA 3 11 6 4 66.7 0.7 .
1 110 SER 4 11 7 6 85.7 1.9 >sigma
1 111 TYR 6 36 44 26 59.1 0.3 .
1 112 THR 4 20 12 9 75.0 1.2 >sigma
1 113 SER 4 20 18 14 77.8 1.4 >sigma
1 114 SER 4 28 23 15 65.2 0.6 .
1 115 ARG 7 27 35 18 51.4 -0.2 .
1 116 ASP 4 18 22 12 54.5 -0.0 .
1 117 ALA 3 37 29 20 69.0 0.9 .
1 118 MET 6 49 52 34 65.4 0.6 .
1 119 SER 4 21 18 11 61.1 0.4 .
1 120 LYS 7 15 30 9 30.0 -1.5 >sigma
1 121 TYR 6 47 42 34 81.0 1.6 >sigma
1 122 PRO 5 26 33 18 54.5 -0.0 .
1 123 GLU 5 28 36 18 50.0 -0.3 .
1 124 ARG 7 29 47 22 46.8 -0.5 .
1 125 CYS 4 16 27 9 33.3 -1.3 >sigma
1 126 THR 4 32 39 23 59.0 0.3 .
1 127 ALA 3 37 29 21 72.4 1.1 >sigma
1 128 VAL 5 36 42 19 45.2 -0.6 .
1 129 GLY 3 28 24 17 70.8 1.0 .
1 130 LEU 7 50 56 22 39.3 -0.9 .
1 131 ARG 7 30 60 21 35.0 -1.2 >sigma
1 132 LEU 7 49 46 24 52.2 -0.2 .
1 133 ASN 6 38 27 22 81.5 1.6 >sigma
1 134 GLU 5 22 13 9 69.2 0.9 .
1 135 GLU 5 31 23 14 60.9 0.4 .
1 136 LEU 7 42 25 17 68.0 0.8 .
1 137 ASP 4 34 17 16 94.1 2.4 >sigma
1 138 PHE 7 33 36 18 50.0 -0.3 .
1 139 GLU 5 26 17 12 70.6 1.0 .
1 140 LEU 7 32 39 10 25.6 -1.8 >sigma
1 141 TYR 6 49 47 27 57.4 0.2 .
1 142 VAL 5 27 43 18 41.9 -0.8 .
1 143 PRO 5 20 24 13 54.2 -0.0 .
1 144 TYR 6 27 34 17 50.0 -0.3 .
1 145 GLY 3 15 12 8 66.7 0.7 .
1 146 LEU 7 23 48 12 25.0 -1.8 >sigma
1 147 GLU 5 26 24 16 66.7 0.7 .
1 148 ASP 4 20 22 11 50.0 -0.3 .
1 149 ILE 6 54 60 33 55.0 0.0 .
1 150 LEU 7 41 45 18 40.0 -0.9 .
1 151 ASN 6 25 27 14 51.9 -0.2 .
1 152 PHE 7 64 53 37 69.8 0.9 .
1 153 GLN 7 46 43 28 65.1 0.6 .
1 154 VAL 5 48 40 27 67.5 0.8 .
1 155 ARG 7 22 34 13 38.2 -1.0 .
1 156 PRO 5 33 39 21 53.8 -0.1 .
1 157 THR 4 28 32 18 56.3 0.1 .
1 158 PRO 5 13 23 11 47.8 -0.4 .
1 159 HIS 6 16 21 8 38.1 -1.0 >sigma
1 160 PHE 7 39 55 22 40.0 -0.9 .
1 161 LEU 7 29 35 16 45.7 -0.5 .
1 162 GLU 5 12 13 8 61.5 0.4 .
1 163 ASN 6 21 25 13 52.0 -0.2 .
1 164 GLU 5 16 12 9 75.0 1.2 >sigma
1 165 ASP 4 21 23 15 65.2 0.6 .
1 166 ARG 7 17 36 10 27.8 -1.6 >sigma
1 167 MET 6 41 40 22 55.0 0.0 .
1 168 GLU 5 16 16 9 56.3 0.1 .
1 169 LEU 7 30 40 17 42.5 -0.7 .
1 170 TYR 6 40 51 22 43.1 -0.7 .
1 171 GLN 7 31 27 18 66.7 0.7 .
1 172 THR 4 12 16 4 25.0 -1.8 >sigma
1 173 ARG 7 0 12 0 0.0 -3.3 >sigma
1 174 LEU 7 24 29 10 34.5 -1.2 >sigma
1 175 SER 4 6 10 4 40.0 -0.9 .
1 176 LYS 7 9 7 4 57.1 0.1 .
1 177 LYS 7 21 27 11 40.7 -0.8 .
1 178 ASN 6 15 19 10 52.6 -0.1 .
1 179 TRP 10 26 61 18 29.5 -1.5 >sigma
1 180 GLN 7 24 28 12 42.9 -0.7 .
1 181 GLU 5 24 23 12 52.2 -0.2 .
1 182 LYS 7 32 41 16 39.0 -1.0 .
1 183 TRP 10 48 66 32 48.5 -0.4 .
1 184 LYS 7 13 8 8 100.0 2.7 >sigma
1 185 ASN 6 16 13 11 84.6 1.8 >sigma
1 186 LEU 7 62 58 38 65.5 0.7 .
1 187 ILE 6 48 41 28 68.3 0.8 .
1 188 PHE 7 45 41 28 68.3 0.8 .
1 189 LYS 7 36 33 21 63.6 0.5 .
1 190 ASN 6 21 16 15 93.8 2.4 >sigma
1 191 THR 4 22 19 14 73.7 1.1 >sigma
stop_
save_
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