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 |
|
|
547639 |
2lhi   |
17850 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lhi
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 179
_NOE_completeness_stats.Total_atom_count 2700
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 932
_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 50.8
_NOE_completeness_stats.Constraint_unexpanded_count 4420
_NOE_completeness_stats.Constraint_count 4420
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3312
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 20
_NOE_completeness_stats.Constraint_intraresidue_count 1195
_NOE_completeness_stats.Constraint_surplus_count 306
_NOE_completeness_stats.Constraint_observed_count 2899
_NOE_completeness_stats.Constraint_expected_count 3089
_NOE_completeness_stats.Constraint_matched_count 1570
_NOE_completeness_stats.Constraint_unmatched_count 1329
_NOE_completeness_stats.Constraint_exp_nonobs_count 1519
_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 988 874 549 62.8 0.8 .
medium-range 1016 932 502 53.9 0.1 .
long-range 895 1283 519 40.5 -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 78 62 0 7 23 26 2 4 0 0 . 0 79.5 79.5
shell 2.00 2.50 348 246 1 31 74 79 39 13 7 2 . 0 70.7 72.3
shell 2.50 3.00 542 365 0 28 131 98 68 34 5 1 . 0 67.3 69.5
shell 3.00 3.50 792 400 0 2 58 146 110 68 14 2 . 0 50.5 61.0
shell 3.50 4.00 1329 497 0 0 2 100 216 130 41 8 . 0 37.4 50.8
shell 4.00 4.50 1868 549 0 0 0 10 154 281 84 18 . 2 29.4 42.7
shell 4.50 5.00 2665 457 0 0 0 2 16 182 214 42 . 1 17.1 33.8
shell 5.00 5.50 3126 264 0 0 0 0 1 15 126 121 . 1 8.4 26.4
shell 5.50 6.00 3557 57 0 0 0 0 0 1 17 39 . 0 1.6 20.3
shell 6.00 6.50 3896 2 0 0 0 0 0 0 1 1 . 0 0.1 15.9
shell 6.50 7.00 4271 0 0 0 0 0 0 0 0 0 . 0 0.0 12.9
shell 7.00 7.50 4702 0 0 0 0 0 0 0 0 0 . 0 0.0 10.7
shell 7.50 8.00 5075 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0
shell 8.00 8.50 5666 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 8.50 9.00 6012 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
sums . . 43927 2899 1 68 288 461 606 728 509 234 . 4 . .
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 -3.3 >sigma
1 2 SER 4 1 5 0 0.0 -3.3 >sigma
1 3 SER 4 10 12 4 33.3 -1.2 >sigma
1 4 ASN 6 10 7 3 42.9 -0.6 .
1 5 LEU 7 48 49 27 55.1 0.2 .
1 6 THR 4 32 15 13 86.7 2.2 >sigma
1 7 GLU 5 17 15 8 53.3 0.1 .
1 8 GLU 5 13 24 8 33.3 -1.2 >sigma
1 9 GLN 7 40 49 26 53.1 0.1 .
1 10 ILE 6 50 54 29 53.7 0.1 .
1 11 ALA 3 23 24 15 62.5 0.7 .
1 12 GLU 5 21 34 15 44.1 -0.5 .
1 13 PHE 7 45 64 24 37.5 -0.9 .
1 14 LYS 7 36 36 20 55.6 0.2 .
1 15 GLU 5 21 34 13 38.2 -0.9 .
1 16 ALA 3 39 40 17 42.5 -0.6 .
1 17 PHE 7 62 71 40 56.3 0.3 .
1 18 ALA 3 33 23 18 78.3 1.7 >sigma
1 19 LEU 7 48 67 26 38.8 -0.8 .
1 20 PHE 7 70 77 38 49.4 -0.2 .
1 21 ASP 4 32 31 14 45.2 -0.4 .
1 22 LYS 7 25 23 10 43.5 -0.5 .
1 23 ASP 4 11 9 5 55.6 0.2 .
1 24 ASN 6 20 18 10 55.6 0.2 .
1 25 ASN 6 15 7 4 57.1 0.3 .
1 26 GLY 3 17 15 7 46.7 -0.3 .
1 27 SER 4 45 33 22 66.7 0.9 .
1 28 ILE 6 70 75 41 54.7 0.2 .
1 29 SER 4 22 19 9 47.4 -0.3 .
1 30 SER 4 29 30 17 56.7 0.3 .
1 31 SER 4 12 13 10 76.9 1.6 >sigma
1 32 GLU 5 35 37 19 51.4 -0.0 .
1 33 LEU 7 44 70 27 38.6 -0.8 .
1 34 ALA 3 26 35 19 54.3 0.1 .
1 35 THR 4 34 26 16 61.5 0.6 .
1 36 VAL 5 53 57 33 57.9 0.4 .
1 37 MET 6 41 57 28 49.1 -0.2 .
1 38 ARG 7 34 32 18 56.3 0.3 .
1 39 SER 4 26 21 15 71.4 1.2 >sigma
1 40 LEU 7 36 55 21 38.2 -0.9 .
1 41 GLY 3 20 9 9 100.0 3.0 >sigma
1 42 LEU 7 52 46 25 54.3 0.1 .
1 43 SER 4 16 11 8 72.7 1.3 >sigma
1 44 PRO 5 20 46 15 32.6 -1.2 >sigma
1 45 SER 4 15 22 8 36.4 -1.0 .
1 46 GLU 5 27 20 14 70.0 1.1 >sigma
1 47 ALA 3 23 19 13 68.4 1.0 >sigma
1 48 GLU 5 36 39 22 56.4 0.3 .
1 49 VAL 5 63 60 39 65.0 0.8 .
1 50 ASN 6 37 30 15 50.0 -0.1 .
1 51 ASP 4 27 20 16 80.0 1.8 >sigma
1 52 LEU 7 37 74 25 33.8 -1.1 >sigma
1 53 MET 6 62 65 39 60.0 0.5 .
1 54 ASN 6 27 29 16 55.2 0.2 .
1 55 GLU 5 28 23 18 78.3 1.7 >sigma
1 56 ILE 6 42 57 27 47.4 -0.3 .
1 57 ASP 4 34 30 17 56.7 0.3 .
1 58 VAL 5 30 17 10 58.8 0.4 .
1 59 ASP 4 17 12 7 58.3 0.4 .
1 60 GLY 3 15 13 7 53.8 0.1 .
1 61 ASN 6 23 22 12 54.5 0.2 .
1 62 HIS 6 19 18 5 27.8 -1.5 >sigma
1 63 GLN 7 45 41 21 51.2 -0.0 .
1 64 ILE 6 70 65 34 52.3 0.0 .
1 65 GLU 5 40 32 18 56.3 0.3 .
1 66 PHE 7 38 57 23 40.4 -0.7 .
1 67 SER 4 26 19 13 68.4 1.0 >sigma
1 68 GLU 5 52 39 24 61.5 0.6 .
1 69 PHE 7 81 76 45 59.2 0.5 .
1 70 LEU 7 55 60 32 53.3 0.1 .
1 71 ALA 3 31 22 12 54.5 0.2 .
1 72 LEU 7 44 58 28 48.3 -0.2 .
1 73 MET 6 35 50 21 42.0 -0.6 .
1 74 SER 4 17 14 8 57.1 0.3 .
1 75 ARG 7 15 20 7 35.0 -1.1 >sigma
1 76 GLN 7 22 42 14 33.3 -1.2 >sigma
1 77 LEU 7 15 23 9 39.1 -0.8 .
1 78 LYS 7 9 13 7 53.8 0.1 .
1 79 SER 4 8 10 6 60.0 0.5 .
1 80 ASN 6 14 15 7 46.7 -0.3 .
1 81 ASP 4 19 25 11 44.0 -0.5 .
1 82 SER 4 22 12 8 66.7 0.9 .
1 83 GLU 5 14 20 6 30.0 -1.4 >sigma
1 84 GLN 7 35 38 17 44.7 -0.5 .
1 85 GLU 5 22 36 14 38.9 -0.8 .
1 86 LEU 7 42 56 18 32.1 -1.3 >sigma
1 87 LEU 7 44 44 26 59.1 0.4 .
1 88 GLU 5 20 45 15 33.3 -1.2 >sigma
1 89 ALA 3 41 39 26 66.7 0.9 .
1 90 PHE 7 89 68 39 57.4 0.3 .
1 91 LYS 7 39 28 15 53.6 0.1 .
1 92 VAL 5 46 37 21 56.8 0.3 .
1 93 PHE 7 90 75 53 70.7 1.2 >sigma
1 94 ASP 4 39 28 17 60.7 0.5 .
1 95 LYS 7 28 25 13 52.0 0.0 .
1 96 ASN 6 13 12 8 66.7 0.9 .
1 97 GLY 3 15 11 7 63.6 0.7 .
1 98 ASP 4 11 10 6 60.0 0.5 .
1 99 GLY 3 18 12 7 58.3 0.4 .
1 100 LEU 7 46 36 23 63.9 0.7 .
1 101 ILE 6 85 71 38 53.5 0.1 .
1 102 SER 4 41 20 18 90.0 2.4 >sigma
1 103 ALA 3 29 33 16 48.5 -0.2 .
1 104 ALA 3 16 26 8 30.8 -1.3 >sigma
1 105 GLU 5 33 41 19 46.3 -0.4 .
1 106 LEU 7 40 76 28 36.8 -1.0 .
1 107 LYS 7 50 63 30 47.6 -0.3 .
1 108 HIS 6 31 33 17 51.5 -0.0 .
1 109 VAL 5 58 55 33 60.0 0.5 .
1 110 LEU 7 31 63 20 31.7 -1.3 >sigma
1 111 THR 4 31 24 13 54.2 0.1 .
1 112 SER 4 18 23 12 52.2 0.0 .
1 113 ILE 6 56 68 33 48.5 -0.2 .
1 114 GLY 3 16 11 7 63.6 0.7 .
1 115 GLU 5 30 29 13 44.8 -0.5 .
1 116 LYS 7 12 11 5 45.5 -0.4 .
1 117 LEU 7 45 42 21 50.0 -0.1 .
1 118 THR 4 27 17 14 82.4 1.9 >sigma
1 119 ASP 4 20 13 9 69.2 1.1 >sigma
1 120 ALA 3 19 15 9 60.0 0.5 .
1 121 GLU 5 38 32 22 68.8 1.1 >sigma
1 122 VAL 5 63 67 40 59.7 0.5 .
1 123 ASP 4 23 22 16 72.7 1.3 >sigma
1 124 ASP 4 19 19 13 68.4 1.0 >sigma
1 125 MET 6 31 42 20 47.6 -0.3 .
1 126 LEU 7 48 66 27 40.9 -0.7 .
1 127 ARG 7 38 30 22 73.3 1.3 >sigma
1 128 GLU 5 30 25 14 56.0 0.3 .
1 129 VAL 5 56 54 29 53.7 0.1 .
1 130 SER 4 44 37 23 62.2 0.6 .
1 131 ASP 4 21 8 5 62.5 0.7 .
1 132 GLY 3 22 15 14 93.3 2.6 >sigma
1 133 SER 4 14 15 7 46.7 -0.3 .
1 134 GLY 3 17 14 9 64.3 0.8 .
1 135 GLU 5 43 36 27 75.0 1.4 >sigma
1 136 ILE 6 71 79 41 51.9 -0.0 .
1 137 ASN 6 52 47 30 63.8 0.7 .
1 138 ILE 6 67 57 34 59.6 0.5 .
1 139 GLN 7 38 31 20 64.5 0.8 .
1 140 GLN 7 64 56 36 64.3 0.8 .
1 141 PHE 7 100 84 57 67.9 1.0 .
1 142 ALA 3 29 37 18 48.6 -0.2 .
1 143 ALA 3 29 24 13 54.2 0.1 .
1 144 LEU 7 35 62 17 27.4 -1.5 >sigma
1 145 LEU 7 60 63 31 49.2 -0.2 .
1 146 SER 4 26 12 7 58.3 0.4 .
1 147 LYS 7 18 16 7 43.8 -0.5 .
1 148 GLY 3 11 11 7 63.6 0.7 .
1 149 SER 4 1 8 1 12.5 -2.5 >sigma
1 150 SER 4 7 7 0 0.0 -3.3 >sigma
1 151 THR 4 18 32 12 37.5 -0.9 .
1 152 GLY 3 8 13 5 38.5 -0.9 .
1 153 THR 4 14 17 5 29.4 -1.4 >sigma
1 154 ARG 7 10 16 4 25.0 -1.7 >sigma
1 155 ARG 7 27 36 12 33.3 -1.2 >sigma
1 156 LYS 7 19 42 9 21.4 -1.9 >sigma
1 157 ALA 3 22 25 14 56.0 0.3 .
1 158 LEU 7 22 43 10 23.3 -1.8 >sigma
1 159 ARG 7 36 43 21 48.8 -0.2 .
1 160 ASN 6 43 43 21 48.8 -0.2 .
1 161 LYS 7 29 55 13 23.6 -1.8 >sigma
1 162 ILE 6 54 64 33 51.6 -0.0 .
1 163 LEU 7 39 41 24 58.5 0.4 .
1 164 ALA 3 36 40 24 60.0 0.5 .
1 165 ILE 6 51 68 28 41.2 -0.7 .
1 166 ALA 3 32 38 20 52.6 0.0 .
1 167 LYS 7 19 60 15 25.0 -1.7 >sigma
1 168 VAL 5 42 47 23 48.9 -0.2 .
1 169 SER 4 33 25 18 72.0 1.3 >sigma
1 170 ARG 7 23 45 13 28.9 -1.5 >sigma
1 171 MET 6 38 55 23 41.8 -0.6 .
1 172 PHE 7 53 52 33 63.5 0.7 .
1 173 SER 4 22 16 8 50.0 -0.1 .
1 174 VAL 5 28 29 13 44.8 -0.5 .
1 175 LEU 7 38 52 26 50.0 -0.1 .
1 176 ARG 7 13 11 8 72.7 1.3 >sigma
stop_
save_
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