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 |
|
|
587790 |
2ml8   |
16085 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ml8
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 183
_NOE_completeness_stats.Total_atom_count 2793
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 982
_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 51.9
_NOE_completeness_stats.Constraint_unexpanded_count 3641
_NOE_completeness_stats.Constraint_count 3641
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2918
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 810
_NOE_completeness_stats.Constraint_surplus_count 250
_NOE_completeness_stats.Constraint_observed_count 2581
_NOE_completeness_stats.Constraint_expected_count 2711
_NOE_completeness_stats.Constraint_matched_count 1406
_NOE_completeness_stats.Constraint_unmatched_count 1175
_NOE_completeness_stats.Constraint_exp_nonobs_count 1305
_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 892 835 481 57.6 0.7 .
medium-range 817 715 394 55.1 0.3 .
long-range 872 1161 531 45.7 -1.0 >sigma
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 17 12 0 1 6 3 1 1 0 0 . 0 70.6 70.6
shell 2.00 2.50 262 194 0 26 76 62 22 8 0 0 . 0 74.0 73.8
shell 2.50 3.00 490 337 1 22 80 142 63 22 6 1 . 0 68.8 70.6
shell 3.00 3.50 744 391 0 5 42 121 136 67 18 2 . 0 52.6 61.7
shell 3.50 4.00 1198 472 0 1 19 85 175 136 47 9 . 0 39.4 51.9
shell 4.00 4.50 1668 496 0 0 0 12 121 218 122 23 . 0 29.7 43.4
shell 4.50 5.00 2342 398 0 0 0 3 18 155 165 57 . 0 17.0 34.2
shell 5.00 5.50 2833 202 0 0 0 1 0 24 83 94 . 0 7.1 26.2
shell 5.50 6.00 3314 70 0 0 0 0 0 5 30 35 . 0 2.1 20.0
shell 6.00 6.50 3601 9 0 0 0 0 0 0 6 3 . 0 0.2 15.7
shell 6.50 7.00 4008 0 0 0 0 0 0 0 0 0 . 0 0.0 12.6
shell 7.00 7.50 4245 0 0 0 0 0 0 0 0 0 . 0 0.0 10.4
shell 7.50 8.00 4880 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7
shell 8.00 8.50 5213 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4
shell 8.50 9.00 5473 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
sums . . 40288 2581 1 55 223 429 536 636 477 224 . 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 MET 6 0 4 0 0.0 -2.7 >sigma
1 2 GLY 3 0 6 0 0.0 -2.7 >sigma
1 3 SER 4 0 6 0 0.0 -2.7 >sigma
1 4 SER 4 2 7 1 14.3 -2.0 >sigma
1 5 HIS 6 2 7 1 14.3 -2.0 >sigma
1 6 HIS 6 0 7 0 0.0 -2.7 >sigma
1 7 HIS 6 0 5 0 0.0 -2.7 >sigma
1 8 HIS 6 0 5 0 0.0 -2.7 >sigma
1 9 HIS 6 0 6 0 0.0 -2.7 >sigma
1 10 HIS 6 3 7 1 14.3 -2.0 >sigma
1 11 GLU 5 9 8 4 50.0 -0.0 .
1 12 ASN 6 12 8 7 87.5 2.0 >sigma
1 13 LEU 7 11 9 5 55.6 0.3 .
1 14 TYR 6 10 9 2 22.2 -1.5 >sigma
1 15 PHE 7 8 8 3 37.5 -0.7 .
1 16 GLN 7 8 9 6 66.7 0.9 .
1 17 SER 4 8 8 5 62.5 0.6 .
1 18 ASN 6 12 7 4 57.1 0.3 .
1 19 ALA 3 14 6 5 83.3 1.8 >sigma
1 20 GLU 5 11 7 6 85.7 1.9 >sigma
1 21 ILE 6 44 49 25 51.0 0.0 .
1 22 ALA 3 16 11 8 72.7 1.2 >sigma
1 23 ASP 4 14 13 7 53.8 0.2 .
1 24 GLU 5 10 11 6 54.5 0.2 .
1 25 PRO 5 20 16 12 75.0 1.3 >sigma
1 26 VAL 5 49 42 22 52.4 0.1 .
1 27 LYS 7 38 30 18 60.0 0.5 .
1 28 ALA 3 46 40 31 77.5 1.4 >sigma
1 29 SER 4 20 22 11 50.0 -0.0 .
1 30 LEU 7 50 55 23 41.8 -0.5 .
1 31 LEU 7 56 63 32 50.8 0.0 .
1 32 LEU 7 61 74 33 44.6 -0.3 .
1 33 HIS 6 43 36 26 72.2 1.2 >sigma
1 34 VAL 5 55 61 33 54.1 0.2 .
1 35 LEU 7 51 46 21 45.7 -0.3 .
1 36 VAL 5 44 59 25 42.4 -0.5 .
1 37 ALA 3 41 45 27 60.0 0.5 .
1 38 HIS 6 36 28 16 57.1 0.3 .
1 39 LYS 7 34 39 21 53.8 0.2 .
1 40 LEU 7 47 47 23 48.9 -0.1 .
1 41 LYS 7 17 9 3 33.3 -0.9 .
1 42 LYS 7 32 39 19 48.7 -0.1 .
1 43 SER 4 25 21 15 71.4 1.1 >sigma
1 44 LEU 7 49 44 27 61.4 0.6 .
1 45 ASP 4 20 11 8 72.7 1.2 >sigma
1 46 SER 4 22 22 13 59.1 0.4 .
1 47 ILE 6 55 58 32 55.2 0.2 .
1 48 PRO 5 24 26 17 65.4 0.8 .
1 49 MET 6 44 44 25 56.8 0.3 .
1 50 SER 4 22 14 11 78.6 1.5 >sigma
1 51 LYS 7 31 32 19 59.4 0.5 .
1 52 THR 4 39 39 24 61.5 0.6 .
1 53 ILE 6 41 57 23 40.4 -0.6 .
1 54 LYS 7 40 42 22 52.4 0.1 .
1 55 ASP 4 29 26 17 65.4 0.8 .
1 56 LEU 7 42 51 25 49.0 -0.1 .
1 57 VAL 5 49 50 28 56.0 0.3 .
1 58 GLY 3 9 10 4 40.0 -0.6 .
1 59 GLY 3 5 11 3 27.3 -1.3 >sigma
1 60 LYS 7 30 29 15 51.7 0.1 .
1 61 SER 4 12 10 3 30.0 -1.1 >sigma
1 62 THR 4 27 19 12 63.2 0.7 .
1 63 VAL 5 44 45 22 48.9 -0.1 .
1 64 GLN 7 39 43 22 51.2 0.0 .
1 65 ASN 6 37 20 15 75.0 1.3 >sigma
1 66 GLU 5 26 24 12 50.0 -0.0 .
1 67 ILE 6 34 52 18 34.6 -0.9 .
1 68 LEU 7 33 35 20 57.1 0.3 .
1 69 GLY 3 10 10 3 30.0 -1.1 >sigma
1 70 ASP 4 26 21 12 57.1 0.3 .
1 71 LEU 7 45 59 24 40.7 -0.5 .
1 72 GLY 3 14 21 9 42.9 -0.4 .
1 73 LYS 7 16 27 11 40.7 -0.5 .
1 74 GLU 5 24 41 11 26.8 -1.3 >sigma
1 75 PHE 7 51 70 32 45.7 -0.3 .
1 76 GLY 3 10 9 4 44.4 -0.3 .
1 77 THR 4 22 17 11 64.7 0.8 .
1 78 THR 4 36 29 22 75.9 1.4 >sigma
1 79 PRO 5 34 34 23 67.6 0.9 .
1 80 GLU 5 19 17 13 76.5 1.4 >sigma
1 81 LYS 7 15 21 10 47.6 -0.2 .
1 82 PRO 5 27 40 19 47.5 -0.2 .
1 83 GLU 5 34 40 22 55.0 0.2 .
1 84 GLU 5 19 27 12 44.4 -0.3 .
1 85 THR 4 31 30 17 56.7 0.3 .
1 86 PRO 5 21 32 14 43.8 -0.4 .
1 87 LEU 7 47 66 31 47.0 -0.2 .
1 88 GLU 5 31 33 16 48.5 -0.1 .
1 89 GLU 5 32 27 16 59.3 0.5 .
1 90 LEU 7 65 63 42 66.7 0.9 .
1 91 ALA 3 51 38 29 76.3 1.4 >sigma
1 92 GLU 5 23 15 10 66.7 0.9 .
1 93 THR 4 37 19 16 84.2 1.8 >sigma
1 94 PHE 7 67 69 45 65.2 0.8 .
1 95 GLN 7 37 36 21 58.3 0.4 .
1 96 ASP 4 26 16 13 81.3 1.6 >sigma
1 97 THR 4 18 18 9 50.0 -0.0 .
1 98 PHE 7 42 55 24 43.6 -0.4 .
1 99 SER 4 14 10 7 70.0 1.0 >sigma
1 100 GLY 3 16 17 6 35.3 -0.8 .
1 101 ALA 3 30 18 8 44.4 -0.3 .
1 102 LEU 7 39 47 16 34.0 -0.9 .
1 103 GLY 3 23 16 12 75.0 1.3 >sigma
1 104 LYS 7 19 20 9 45.0 -0.3 .
1 105 GLN 7 38 35 19 54.3 0.2 .
1 106 SER 4 34 31 14 45.2 -0.3 .
1 107 SER 4 10 23 6 26.1 -1.3 >sigma
1 108 SER 4 19 13 9 69.2 1.0 .
1 109 LEU 7 37 40 22 55.0 0.2 .
1 110 LEU 7 36 55 17 30.9 -1.1 >sigma
1 111 SER 4 27 23 15 65.2 0.8 .
1 112 ARG 7 21 24 11 45.8 -0.3 .
1 113 LEU 7 33 49 18 36.7 -0.8 .
1 114 ILE 6 49 53 29 54.7 0.2 .
1 115 SER 4 15 13 6 46.2 -0.2 .
1 116 SER 4 13 13 5 38.5 -0.7 .
1 117 LYS 7 7 20 5 25.0 -1.4 >sigma
1 118 MET 6 35 43 21 48.8 -0.1 .
1 119 PRO 5 29 35 18 51.4 0.0 .
1 120 GLY 3 5 11 4 36.4 -0.8 .
1 121 GLY 3 3 8 1 12.5 -2.1 >sigma
1 122 PHE 7 47 53 30 56.6 0.3 .
1 123 THR 4 18 19 12 63.2 0.7 .
1 124 ILE 6 42 48 23 47.9 -0.2 .
1 125 THR 4 32 23 17 73.9 1.2 >sigma
1 126 VAL 5 47 37 26 70.3 1.1 >sigma
1 127 ALA 3 37 30 20 66.7 0.9 .
1 128 ARG 7 28 37 12 32.4 -1.0 .
1 129 LYS 7 28 26 13 50.0 -0.0 .
1 130 TYR 6 2 19 1 5.3 -2.5 >sigma
1 131 LEU 7 16 40 6 15.0 -1.9 >sigma
1 132 GLN 7 22 25 11 44.0 -0.4 .
1 133 THR 4 14 20 8 40.0 -0.6 .
1 134 ARG 7 13 15 7 46.7 -0.2 .
1 135 TRP 10 57 49 37 75.5 1.3 >sigma
1 136 GLY 3 11 11 6 54.5 0.2 .
1 137 LEU 7 39 60 28 46.7 -0.2 .
1 138 PRO 5 18 34 14 41.2 -0.5 .
1 139 SER 4 14 13 10 76.9 1.4 >sigma
1 140 GLY 3 14 12 7 58.3 0.4 .
1 141 ARG 7 34 60 26 43.3 -0.4 .
1 142 GLN 7 24 39 16 41.0 -0.5 .
1 143 ASP 4 24 27 14 51.9 0.1 .
1 144 GLY 3 23 25 12 48.0 -0.1 .
1 145 VAL 5 60 54 32 59.3 0.5 .
1 146 LEU 7 27 48 16 33.3 -0.9 .
1 147 LEU 7 48 67 25 37.3 -0.7 .
1 148 VAL 5 57 54 31 57.4 0.4 .
1 149 ALA 3 26 30 15 50.0 -0.0 .
1 150 LEU 7 34 54 23 42.6 -0.4 .
1 151 SER 4 34 28 20 71.4 1.1 >sigma
1 152 ASN 6 32 25 18 72.0 1.1 >sigma
1 153 GLU 5 16 22 12 54.5 0.2 .
1 154 PRO 5 35 30 18 60.0 0.5 .
1 155 ALA 3 12 16 6 37.5 -0.7 .
1 156 ALA 3 19 11 7 63.6 0.7 .
1 157 ARG 7 16 23 6 26.1 -1.3 >sigma
1 158 LEU 7 41 47 25 53.2 0.1 .
1 159 GLY 3 11 6 4 66.7 0.9 .
1 160 SER 4 15 17 8 47.1 -0.2 .
1 161 GLU 5 18 48 13 27.1 -1.3 >sigma
1 162 ALA 3 15 14 5 35.7 -0.8 .
1 163 ASP 4 20 18 9 50.0 -0.0 .
1 164 ALA 3 38 37 20 54.1 0.2 .
1 165 LYS 7 30 29 14 48.3 -0.1 .
1 166 ALA 3 18 16 10 62.5 0.6 .
1 167 PHE 7 46 52 28 53.8 0.2 .
1 168 LEU 7 47 38 22 57.9 0.4 .
1 169 ASP 4 31 19 15 78.9 1.5 >sigma
1 170 SER 4 24 22 14 63.6 0.7 .
1 171 MET 6 49 54 30 55.6 0.3 .
1 172 ALA 3 50 32 22 68.8 1.0 .
1 173 GLN 7 43 36 22 61.1 0.6 .
1 174 LYS 7 47 47 28 59.6 0.5 .
1 175 TYR 6 87 62 49 79.0 1.5 >sigma
1 176 ALA 3 49 30 20 66.7 0.9 .
1 177 SER 4 16 14 7 50.0 -0.0 .
1 178 ILE 6 37 36 18 50.0 -0.0 .
1 179 VAL 5 34 27 16 59.3 0.5 .
1 180 GLY 3 12 13 6 46.2 -0.2 .
1 181 VAL 5 49 44 25 56.8 0.3 .
1 182 ASP 4 26 12 10 83.3 1.8 >sigma
1 183 LEU 7 45 42 24 57.1 0.3 .
stop_
save_
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