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 |
|
|
628303 |
5mnw   |
34077 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5mnw
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 195
_NOE_completeness_stats.Total_atom_count 3211
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1088
_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 36.9
_NOE_completeness_stats.Constraint_unexpanded_count 2591
_NOE_completeness_stats.Constraint_count 2752
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2366
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 87
_NOE_completeness_stats.Constraint_intraresidue_count 703
_NOE_completeness_stats.Constraint_surplus_count 94
_NOE_completeness_stats.Constraint_observed_count 1868
_NOE_completeness_stats.Constraint_expected_count 2306
_NOE_completeness_stats.Constraint_matched_count 850
_NOE_completeness_stats.Constraint_unmatched_count 1018
_NOE_completeness_stats.Constraint_exp_nonobs_count 1456
_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 726 873 453 51.9 1.0 .
medium-range 576 568 185 32.6 -0.2 .
long-range 566 865 212 24.5 -0.7 .
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 1 0 0 0 0 0 1 0 0 . 0 20.0 20.0
shell 2.00 2.50 144 96 0 0 6 25 30 23 8 4 . 0 66.7 65.1
shell 2.50 3.00 412 214 0 2 7 40 70 46 41 7 . 1 51.9 55.4
shell 3.00 3.50 648 221 0 0 8 20 61 66 45 16 . 5 34.1 44.0
shell 3.50 4.00 1097 318 0 0 6 11 79 104 73 36 . 9 29.0 36.9
shell 4.00 4.50 1670 349 0 0 0 13 50 98 106 68 . 14 20.9 30.2
shell 4.50 5.00 2422 284 0 0 0 3 24 76 98 69 . 14 11.7 23.2
shell 5.00 5.50 3225 211 0 0 0 4 9 38 65 61 . 34 6.5 17.6
shell 5.50 6.00 3702 102 0 0 0 1 3 12 39 34 . 13 2.8 13.5
shell 6.00 6.50 4006 50 0 0 0 3 2 9 11 17 . 8 1.2 10.7
shell 6.50 7.00 4357 14 0 0 0 0 0 1 3 8 . 2 0.3 8.6
shell 7.00 7.50 4652 3 0 0 0 0 0 0 1 1 . 1 0.1 7.1
shell 7.50 8.00 5294 2 0 0 0 0 0 0 1 1 . 0 0.0 5.9
shell 8.00 8.50 5749 1 0 0 0 0 0 0 0 1 . 0 0.0 5.0
shell 8.50 9.00 6083 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
sums . . 43466 1866 0 2 27 120 328 474 491 323 . 101 . .
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 7 25 4 16.0 -1.0 >sigma
1 2 TYR 6 8 19 5 26.3 -0.5 .
1 3 GLY 3 12 18 6 33.3 -0.2 .
1 4 PHE 7 9 29 8 27.6 -0.5 .
1 5 VAL 5 16 34 10 29.4 -0.4 .
1 6 ASN 6 14 30 7 23.3 -0.7 .
1 7 HIS 6 9 23 5 21.7 -0.8 .
1 8 ALA 3 14 25 8 32.0 -0.3 .
1 9 LEU 7 28 43 9 20.9 -0.8 .
1 10 GLU 5 14 28 9 32.1 -0.3 .
1 11 LEU 7 27 38 13 34.2 -0.2 .
1 12 LEU 7 19 55 11 20.0 -0.8 .
1 13 VAL 5 24 56 15 26.8 -0.5 .
1 14 ILE 6 24 46 11 23.9 -0.7 .
1 15 ARG 7 13 20 7 35.0 -0.2 .
1 16 ASN 6 18 18 9 50.0 0.5 .
1 17 TYR 6 34 39 22 56.4 0.8 .
1 18 GLY 3 18 18 8 44.4 0.2 .
1 19 PRO 5 14 22 6 27.3 -0.5 .
1 20 GLU 5 19 16 10 62.5 1.0 >sigma
1 21 VAL 5 40 41 18 43.9 0.2 .
1 22 TRP 10 52 67 19 28.4 -0.5 .
1 23 GLU 5 22 17 12 70.6 1.4 >sigma
1 24 ASP 4 26 21 12 57.1 0.8 .
1 25 ILE 6 35 59 14 23.7 -0.7 .
1 26 LYS 7 31 41 14 34.1 -0.2 .
1 27 LYS 7 26 26 11 42.3 0.2 .
1 28 GLU 5 23 18 11 61.1 1.0 .
1 29 ALA 3 41 28 20 71.4 1.4 >sigma
1 30 GLN 7 22 11 9 81.8 1.9 >sigma
1 31 LEU 7 36 43 17 39.5 0.0 .
1 32 ASP 4 21 22 10 45.5 0.3 .
1 33 GLU 5 12 9 8 88.9 2.2 >sigma
1 34 GLU 5 12 13 9 69.2 1.3 >sigma
1 35 GLY 3 11 7 6 85.7 2.1 >sigma
1 36 GLN 7 10 15 6 40.0 0.1 .
1 37 PHE 7 24 42 10 23.8 -0.7 .
1 38 LEU 7 23 28 11 39.3 0.0 .
1 39 VAL 5 14 23 8 34.8 -0.2 .
1 40 ARG 7 6 15 5 33.3 -0.2 .
1 41 ILE 6 27 30 11 36.7 -0.1 .
1 42 ILE 6 16 16 7 43.8 0.2 .
1 43 TYR 6 23 24 13 54.2 0.7 .
1 44 ASP 4 8 18 7 38.9 0.0 .
1 45 ASP 4 2 14 2 14.3 -1.1 >sigma
1 46 SER 4 12 14 7 50.0 0.5 .
1 47 LYS 7 16 30 10 33.3 -0.2 .
1 48 THR 4 24 31 11 35.5 -0.1 .
1 49 TYR 6 33 26 13 50.0 0.5 .
1 50 ASP 4 24 15 11 73.3 1.5 >sigma
1 51 LEU 7 46 57 25 43.9 0.2 .
1 52 VAL 5 40 43 19 44.2 0.2 .
1 53 ALA 3 27 20 12 60.0 0.9 .
1 54 ALA 3 32 29 15 51.7 0.6 .
1 55 ALA 3 38 38 22 57.9 0.8 .
1 56 SER 4 32 24 14 58.3 0.9 .
1 57 LYS 7 27 20 11 55.0 0.7 .
1 58 VAL 5 38 32 15 46.9 0.4 .
1 59 LEU 7 51 56 26 46.4 0.3 .
1 60 ASN 6 23 10 9 90.0 2.2 >sigma
1 61 LEU 7 39 38 16 42.1 0.1 .
1 62 ASN 6 31 19 15 78.9 1.8 >sigma
1 63 ALA 3 31 22 13 59.1 0.9 .
1 64 GLY 3 17 16 7 43.8 0.2 .
1 65 GLU 5 29 26 11 42.3 0.2 .
1 66 ILE 6 59 55 32 58.2 0.8 .
1 67 LEU 7 35 51 14 27.5 -0.5 .
1 68 GLN 7 9 25 3 12.0 -1.2 >sigma
1 69 MET 6 33 35 16 45.7 0.3 .
1 70 PHE 7 21 60 13 21.7 -0.8 .
1 71 GLY 3 24 26 10 38.5 -0.0 .
1 72 LYS 7 11 25 6 24.0 -0.7 .
1 73 MET 6 21 42 9 21.4 -0.8 .
1 74 PHE 7 12 39 5 12.8 -1.1 >sigma
1 75 PHE 7 14 42 9 21.4 -0.8 .
1 76 VAL 5 11 21 9 42.9 0.2 .
1 77 PHE 7 13 27 9 33.3 -0.2 .
1 78 CYS 4 12 14 8 57.1 0.8 .
1 79 GLN 7 11 14 7 50.0 0.5 .
1 80 GLU 5 9 12 6 50.0 0.5 .
1 81 SER 4 12 9 7 77.8 1.7 >sigma
1 82 GLY 3 11 7 4 57.1 0.8 .
1 83 TYR 6 6 10 2 20.0 -0.8 .
1 84 ASP 4 4 9 0 0.0 -1.7 >sigma
1 85 THR 4 0 12 0 0.0 -1.7 >sigma
1 86 ILE 6 0 14 0 0.0 -1.7 >sigma
1 87 LEU 7 0 10 0 0.0 -1.7 >sigma
1 88 ARG 7 0 11 0 0.0 -1.7 >sigma
1 89 VAL 5 0 16 0 0.0 -1.7 >sigma
1 90 LEU 7 1 35 1 2.9 -1.6 >sigma
1 91 GLY 3 3 10 1 10.0 -1.3 >sigma
1 92 SER 4 12 8 4 50.0 0.5 .
1 93 ASN 6 25 19 7 36.8 -0.1 .
1 94 VAL 5 34 37 16 43.2 0.2 .
1 95 ARG 7 23 16 12 75.0 1.6 >sigma
1 96 GLU 5 29 26 10 38.5 -0.0 .
1 97 PHE 7 10 40 6 15.0 -1.0 >sigma
1 98 LEU 7 24 39 10 25.6 -0.6 .
1 99 GLN 7 19 18 6 33.3 -0.2 .
1 100 ASN 6 11 20 5 25.0 -0.6 .
1 101 LEU 7 12 22 9 40.9 0.1 .
1 102 ASP 4 2 12 1 8.3 -1.3 >sigma
1 103 ALA 3 5 15 2 13.3 -1.1 >sigma
1 104 LEU 7 3 26 3 11.5 -1.2 >sigma
1 105 HIS 6 0 14 0 0.0 -1.7 >sigma
1 106 ASP 4 0 12 0 0.0 -1.7 >sigma
1 107 HIS 6 0 12 0 0.0 -1.7 >sigma
1 108 LEU 7 5 15 1 6.7 -1.4 >sigma
1 109 ALA 3 0 12 0 0.0 -1.7 >sigma
1 110 THR 4 5 11 3 27.3 -0.5 .
1 111 ILE 6 9 22 7 31.8 -0.3 .
1 112 TYR 6 6 15 4 26.7 -0.5 .
1 113 PRO 5 1 7 0 0.0 -1.7 >sigma
1 114 GLY 3 1 6 1 16.7 -1.0 .
1 115 MET 6 8 10 4 40.0 0.1 .
1 116 ARG 7 8 8 5 62.5 1.0 >sigma
1 117 ALA 3 7 8 4 50.0 0.5 .
1 118 PRO 5 3 7 2 28.6 -0.5 .
1 119 SER 4 11 7 1 14.3 -1.1 >sigma
1 120 PHE 7 15 17 2 11.8 -1.2 >sigma
1 121 ARG 7 12 14 5 35.7 -0.1 .
1 122 CYS 4 17 16 8 50.0 0.5 .
1 123 THR 4 22 12 10 83.3 2.0 >sigma
1 124 ASP 4 18 13 8 61.5 1.0 .
1 125 ALA 3 41 16 14 87.5 2.1 >sigma
1 126 GLU 5 12 10 7 70.0 1.4 >sigma
1 127 LYS 7 17 10 7 70.0 1.4 >sigma
1 128 GLY 3 17 7 6 85.7 2.1 >sigma
1 129 LYS 7 11 6 5 83.3 2.0 >sigma
1 130 GLY 3 25 10 8 80.0 1.8 >sigma
1 131 LEU 7 41 32 13 40.6 0.1 .
1 132 ILE 6 50 38 19 50.0 0.5 .
1 133 LEU 7 29 40 9 22.5 -0.7 .
1 134 HIS 6 15 17 6 35.3 -0.2 .
1 135 TYR 6 23 28 5 17.9 -0.9 .
1 136 TYR 6 20 10 5 50.0 0.5 .
1 137 SER 4 13 10 4 40.0 0.1 .
1 138 GLU 5 9 9 5 55.6 0.7 .
1 139 ARG 7 16 23 10 43.5 0.2 .
1 140 GLU 5 17 12 9 75.0 1.6 >sigma
1 141 GLY 3 16 11 7 63.6 1.1 >sigma
1 142 LEU 7 28 36 14 38.9 0.0 .
1 143 GLN 7 24 29 10 34.5 -0.2 .
1 144 ASP 4 24 29 10 34.5 -0.2 .
1 145 ILE 6 34 53 17 32.1 -0.3 .
1 146 VAL 5 30 38 12 31.6 -0.3 .
1 147 ILE 6 38 57 15 26.3 -0.5 .
1 148 GLY 3 18 19 8 42.1 0.1 .
1 149 ILE 6 27 44 11 25.0 -0.6 .
1 150 ILE 6 35 50 14 28.0 -0.5 .
1 151 LYS 7 20 34 10 29.4 -0.4 .
1 152 THR 4 23 33 10 30.3 -0.4 .
1 153 VAL 5 34 44 21 47.7 0.4 .
1 154 ALA 3 42 36 24 66.7 1.2 >sigma
1 155 GLN 7 28 24 8 33.3 -0.2 .
1 156 GLN 7 17 27 7 25.9 -0.6 .
1 157 ILE 6 36 34 16 47.1 0.4 .
1 158 HIS 6 25 14 11 78.6 1.7 >sigma
1 159 GLY 3 21 10 7 70.0 1.4 >sigma
1 160 THR 4 47 20 17 85.0 2.0 >sigma
1 161 GLU 5 17 13 3 23.1 -0.7 .
1 162 ILE 6 54 48 23 47.9 0.4 .
1 163 ASP 4 22 17 9 52.9 0.6 .
1 164 MET 6 21 51 10 19.6 -0.8 .
1 165 LYS 7 32 32 17 53.1 0.6 .
1 166 VAL 5 31 35 13 37.1 -0.1 .
1 167 ILE 6 36 40 19 47.5 0.4 .
1 168 GLN 7 15 16 7 43.8 0.2 .
1 169 GLN 7 17 20 6 30.0 -0.4 .
1 170 ARG 7 25 14 8 57.1 0.8 .
1 171 ASN 6 25 11 9 81.8 1.9 >sigma
1 172 GLU 5 11 9 4 44.4 0.2 .
1 173 GLU 5 17 13 7 53.8 0.7 .
1 174 CYS 4 22 15 11 73.3 1.5 >sigma
1 175 ASP 4 9 8 6 75.0 1.6 >sigma
1 176 HIS 6 22 18 9 50.0 0.5 .
1 177 THR 4 23 28 9 32.1 -0.3 .
1 178 GLN 7 20 30 8 26.7 -0.5 .
1 179 PHE 7 32 63 11 17.5 -0.9 .
1 180 LEU 7 38 45 18 40.0 0.1 .
1 181 ILE 6 35 62 16 25.8 -0.6 .
1 182 GLU 5 16 17 7 41.2 0.1 .
1 183 GLU 5 31 23 13 56.5 0.8 .
1 184 LYS 7 26 10 8 80.0 1.8 >sigma
1 185 GLU 5 6 7 3 42.9 0.2 .
1 186 SER 4 5 6 2 33.3 -0.2 .
1 187 LYS 7 1 7 1 14.3 -1.1 >sigma
1 188 GLU 5 1 10 0 0.0 -1.7 >sigma
1 189 HIS 6 0 8 0 0.0 -1.7 >sigma
1 190 HIS 6 0 7 0 0.0 -1.7 >sigma
1 191 HIS 6 0 7 0 0.0 -1.7 >sigma
1 192 HIS 6 0 7 0 0.0 -1.7 >sigma
1 193 HIS 6 0 8 0 0.0 -1.7 >sigma
1 194 HIS 6 0 4 0 0.0 -1.7 >sigma
stop_
save_
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