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 |
|
|
525980 |
2l7n   |
17363 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l7n
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 168
_NOE_completeness_stats.Total_atom_count 2449
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 860
_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 53.1
_NOE_completeness_stats.Constraint_unexpanded_count 3237
_NOE_completeness_stats.Constraint_count 3692
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2334
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 194
_NOE_completeness_stats.Constraint_intraresidue_count 1351
_NOE_completeness_stats.Constraint_surplus_count 279
_NOE_completeness_stats.Constraint_observed_count 1868
_NOE_completeness_stats.Constraint_expected_count 2127
_NOE_completeness_stats.Constraint_matched_count 1130
_NOE_completeness_stats.Constraint_unmatched_count 738
_NOE_completeness_stats.Constraint_exp_nonobs_count 997
_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 803 801 548 68.4 1.0 .
medium-range 588 594 296 49.8 -0.2 .
long-range 477 732 286 39.1 -0.8 .
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 20 14 0 9 3 1 1 0 0 0 . 0 70.0 70.0
shell 2.00 2.50 176 131 6 19 52 36 13 4 1 0 . 0 74.4 74.0
shell 2.50 3.00 495 364 4 24 72 140 70 35 12 2 . 5 73.5 73.7
shell 3.00 3.50 527 237 0 2 28 60 65 45 19 12 . 6 45.0 61.2
shell 3.50 4.00 909 384 0 0 7 37 83 106 83 42 . 26 42.2 53.1
shell 4.00 4.50 1520 354 0 0 1 5 24 53 99 74 . 98 23.3 40.7
shell 4.50 5.00 2122 245 0 0 0 1 7 34 55 42 . 106 11.5 30.0
shell 5.00 5.50 2588 92 0 0 1 1 0 4 10 19 . 57 3.6 21.8
shell 5.50 6.00 2863 36 0 0 0 0 0 1 2 3 . 30 1.3 16.6
shell 6.00 6.50 3112 10 0 0 0 0 0 0 1 1 . 8 0.3 13.0
shell 6.50 7.00 3525 1 0 0 0 0 0 0 1 0 . 0 0.0 10.5
shell 7.00 7.50 3760 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6
shell 7.50 8.00 4279 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2
shell 8.00 8.50 4396 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 8.50 9.00 4732 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3
sums . . 35024 1868 10 54 164 281 263 282 283 195 . 336 . .
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 -2.8 >sigma
1 2 ILE 6 1 7 1 14.3 -2.1 >sigma
1 3 ASP 4 2 9 2 22.2 -1.7 >sigma
1 4 PRO 5 4 7 3 42.9 -0.6 .
1 5 PHE 7 8 6 5 83.3 1.5 >sigma
1 6 THR 4 9 6 5 83.3 1.5 >sigma
1 7 GLY 3 7 6 5 83.3 1.5 >sigma
1 8 PRO 5 6 6 5 83.3 1.5 >sigma
1 9 LEU 7 7 12 5 41.7 -0.6 .
1 10 GLU 5 2 18 1 5.6 -2.5 >sigma
1 11 MET 6 24 34 16 47.1 -0.4 .
1 12 ASP 4 16 24 14 58.3 0.2 .
1 13 SER 4 11 13 7 53.8 -0.0 .
1 14 ALA 3 20 24 11 45.8 -0.4 .
1 15 LEU 7 49 58 37 63.8 0.5 .
1 16 SER 4 25 16 10 62.5 0.4 .
1 17 VAL 5 17 27 11 40.7 -0.7 .
1 18 VAL 5 44 59 30 50.8 -0.2 .
1 19 GLN 7 34 30 23 76.7 1.2 >sigma
1 20 ASN 6 24 16 13 81.3 1.4 >sigma
1 21 LEU 7 32 48 19 39.6 -0.8 .
1 22 GLU 5 26 34 22 64.7 0.6 .
1 23 LYS 7 29 19 14 73.7 1.0 >sigma
1 24 ASP 4 26 17 13 76.5 1.2 >sigma
1 25 LEU 7 37 51 22 43.1 -0.6 .
1 26 GLN 7 16 20 10 50.0 -0.2 .
1 27 GLU 5 17 16 12 75.0 1.1 >sigma
1 28 ILE 6 39 48 25 52.1 -0.1 .
1 29 LYS 7 28 32 19 59.4 0.3 .
1 30 ALA 3 16 17 9 52.9 -0.1 .
1 31 ALA 3 26 29 16 55.2 0.1 .
1 32 ALA 3 28 33 17 51.5 -0.1 .
1 33 ARG 7 15 18 10 55.6 0.1 .
1 34 ASP 4 26 21 15 71.4 0.9 .
1 35 GLY 3 15 12 7 58.3 0.2 .
1 36 LYS 7 27 22 16 72.7 1.0 .
1 37 LEU 7 37 44 21 47.7 -0.3 .
1 38 LYS 7 10 15 5 33.3 -1.1 >sigma
1 39 PRO 5 16 15 9 60.0 0.3 .
1 40 LEU 7 10 15 5 33.3 -1.1 >sigma
1 41 PRO 5 4 9 2 22.2 -1.7 >sigma
1 42 GLY 3 6 6 5 83.3 1.5 >sigma
1 43 GLU 5 11 9 7 77.8 1.2 >sigma
1 44 THR 4 22 16 13 81.3 1.4 >sigma
1 45 MET 6 30 41 22 53.7 -0.0 .
1 46 GLU 5 16 15 10 66.7 0.7 .
1 47 LYS 7 14 21 11 52.4 -0.1 .
1 48 CYS 4 21 28 16 57.1 0.2 .
1 49 THR 4 31 31 21 67.7 0.7 .
1 50 GLN 7 15 16 9 56.3 0.1 .
1 51 ASP 4 24 21 16 76.2 1.1 >sigma
1 52 LEU 7 55 59 25 42.4 -0.6 .
1 53 GLY 3 21 15 12 80.0 1.3 >sigma
1 54 ASN 6 24 20 18 90.0 1.9 >sigma
1 55 SER 4 23 29 16 55.2 0.1 .
1 56 THR 4 43 37 21 56.8 0.1 .
1 57 LYS 7 20 21 13 61.9 0.4 .
1 58 ALA 3 21 19 12 63.2 0.5 .
1 59 VAL 5 40 58 21 36.2 -0.9 .
1 60 SER 4 14 25 8 32.0 -1.1 >sigma
1 61 SER 4 7 12 4 33.3 -1.1 >sigma
1 62 ALA 3 19 34 14 41.2 -0.7 .
1 63 ILE 6 34 61 26 42.6 -0.6 .
1 64 ALA 3 17 19 8 42.1 -0.6 .
1 65 LYS 7 8 22 5 22.7 -1.6 >sigma
1 66 LEU 7 24 48 17 35.4 -1.0 .
1 67 LEU 7 3 24 2 8.3 -2.4 >sigma
1 68 GLY 3 3 7 3 42.9 -0.6 .
1 69 GLU 5 4 8 3 37.5 -0.9 .
1 70 ILE 6 1 10 0 0.0 -2.8 >sigma
1 71 ALA 3 0 8 0 0.0 -2.8 >sigma
1 72 GLN 7 0 8 0 0.0 -2.8 >sigma
1 73 GLY 3 0 8 0 0.0 -2.8 >sigma
1 74 ASN 6 0 6 0 0.0 -2.8 >sigma
1 75 GLU 5 3 9 3 33.3 -1.1 >sigma
1 76 ASN 6 10 15 6 40.0 -0.7 .
1 77 TYR 6 23 20 14 70.0 0.8 .
1 78 ALA 3 20 17 13 76.5 1.2 >sigma
1 79 GLY 3 11 19 8 42.1 -0.6 .
1 80 ILE 6 25 28 18 64.3 0.5 .
1 81 ALA 3 22 39 16 41.0 -0.7 .
1 82 ALA 3 22 36 18 50.0 -0.2 .
1 83 ARG 7 19 16 12 75.0 1.1 >sigma
1 84 ASP 4 25 21 16 76.2 1.1 >sigma
1 85 VAL 5 39 57 28 49.1 -0.3 .
1 86 ALA 3 33 30 17 56.7 0.1 .
1 87 GLY 3 16 14 10 71.4 0.9 .
1 88 GLY 3 23 19 9 47.4 -0.3 .
1 89 LEU 7 53 53 24 45.3 -0.5 .
1 90 ARG 7 25 31 18 58.1 0.2 .
1 91 SER 4 20 17 11 64.7 0.6 .
1 92 LEU 7 49 65 28 43.1 -0.6 .
1 93 ALA 3 25 32 14 43.8 -0.5 .
1 94 GLN 7 21 17 12 70.6 0.9 .
1 95 ALA 3 32 29 19 65.5 0.6 .
1 96 ALA 3 45 32 24 75.0 1.1 >sigma
1 97 ARG 7 35 40 22 55.0 0.0 .
1 98 GLY 3 19 15 10 66.7 0.7 .
1 99 VAL 5 52 56 29 51.8 -0.1 .
1 100 ALA 3 37 38 23 60.5 0.3 .
1 101 ALA 3 38 27 16 59.3 0.3 .
1 102 LEU 7 42 33 17 51.5 -0.1 .
1 103 THR 4 48 30 21 70.0 0.8 .
1 104 SER 4 11 7 5 71.4 0.9 .
1 105 ASP 4 22 14 10 71.4 0.9 .
1 106 PRO 5 15 9 6 66.7 0.7 .
1 107 ALA 3 19 15 9 60.0 0.3 .
1 108 VAL 5 46 40 27 67.5 0.7 .
1 109 GLN 7 41 43 25 58.1 0.2 .
1 110 ALA 3 20 21 8 38.1 -0.8 .
1 111 ILE 6 46 34 23 67.6 0.7 .
1 112 VAL 5 64 45 26 57.8 0.2 .
1 113 LEU 7 46 56 28 50.0 -0.2 .
1 114 ASP 4 34 22 16 72.7 1.0 .
1 115 THR 4 38 32 21 65.6 0.6 .
1 116 ALA 3 33 26 15 57.7 0.2 .
1 117 SER 4 13 18 8 44.4 -0.5 .
1 118 ASP 4 23 19 13 68.4 0.7 .
1 119 VAL 5 51 57 29 50.9 -0.2 .
1 120 LEU 7 31 58 19 32.8 -1.1 >sigma
1 121 ASP 4 19 22 15 68.2 0.7 .
1 122 LYS 7 26 39 16 41.0 -0.7 .
1 123 ALA 3 37 36 24 66.7 0.7 .
1 124 SER 4 15 27 12 44.4 -0.5 .
1 125 SER 4 18 17 10 58.8 0.2 .
1 126 LEU 7 34 63 24 38.1 -0.8 .
1 127 ILE 6 47 63 34 54.0 -0.0 .
1 128 GLU 5 25 31 18 58.1 0.2 .
1 129 GLU 5 25 34 19 55.9 0.1 .
1 130 ALA 3 20 27 15 55.6 0.1 .
1 131 LYS 7 10 29 8 27.6 -1.4 >sigma
1 132 LYS 7 12 16 6 37.5 -0.9 .
1 133 ALA 3 19 23 12 52.2 -0.1 .
1 134 SER 4 9 12 8 66.7 0.7 .
1 135 GLY 3 7 8 7 87.5 1.7 >sigma
1 136 HIS 6 23 18 12 66.7 0.7 .
1 137 PRO 5 13 7 6 85.7 1.6 >sigma
1 138 GLY 3 10 9 6 66.7 0.7 .
1 139 ASP 4 18 17 12 70.6 0.9 .
1 140 PRO 5 11 14 7 50.0 -0.2 .
1 141 GLU 5 12 17 9 52.9 -0.1 .
1 142 SER 4 18 19 10 52.6 -0.1 .
1 143 GLN 7 9 15 6 40.0 -0.7 .
1 144 GLN 7 10 15 7 46.7 -0.4 .
1 145 ARG 7 18 19 11 57.9 0.2 .
1 146 LEU 7 26 41 15 36.6 -0.9 .
1 147 ALA 3 12 17 8 47.1 -0.4 .
1 148 GLN 7 10 15 7 46.7 -0.4 .
1 149 VAL 5 37 43 23 53.5 -0.0 .
1 150 ALA 3 27 37 19 51.4 -0.1 .
1 151 LYS 7 4 15 3 20.0 -1.8 >sigma
1 152 ALA 3 24 21 12 57.1 0.2 .
1 153 VAL 5 34 61 27 44.3 -0.5 .
1 154 THR 4 21 28 15 53.6 -0.0 .
1 155 GLN 7 18 19 12 63.2 0.5 .
1 156 ALA 3 27 25 16 64.0 0.5 .
1 157 LEU 7 39 57 27 47.4 -0.3 .
1 158 ASN 6 28 21 15 71.4 0.9 .
1 159 ARG 7 26 25 17 68.0 0.7 .
1 160 CYS 4 41 29 22 75.9 1.1 >sigma
1 161 VAL 5 42 37 27 73.0 1.0 .
1 162 SER 4 16 17 11 64.7 0.6 .
1 163 CYS 4 15 16 11 68.8 0.8 .
1 164 LEU 7 28 42 20 47.6 -0.3 .
1 165 PRO 5 24 25 12 48.0 -0.3 .
1 166 GLY 3 13 5 5 100.0 2.4 >sigma
1 167 GLN 7 10 9 6 66.7 0.7 .
1 168 ARG 7 3 4 2 50.0 -0.2 .
stop_
save_
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