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 |
|
|
587634 |
2mlw   |
19834 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mlw
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 203
_NOE_completeness_stats.Total_atom_count 3146
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1092
_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 40.9
_NOE_completeness_stats.Constraint_unexpanded_count 3988
_NOE_completeness_stats.Constraint_count 3999
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3428
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 10
_NOE_completeness_stats.Constraint_intraresidue_count 815
_NOE_completeness_stats.Constraint_surplus_count 158
_NOE_completeness_stats.Constraint_observed_count 3016
_NOE_completeness_stats.Constraint_expected_count 3316
_NOE_completeness_stats.Constraint_matched_count 1357
_NOE_completeness_stats.Constraint_unmatched_count 1659
_NOE_completeness_stats.Constraint_exp_nonobs_count 1959
_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 1087 971 522 53.8 1.0 .
medium-range 755 754 291 38.6 -0.3 .
long-range 1174 1591 544 34.2 -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 2.00 111 55 0 5 5 14 9 5 2 0 . 13 49.5 49.5
shell 2.00 2.50 381 198 7 18 50 44 48 19 10 1 . 1 52.0 51.4
shell 2.50 3.00 581 235 1 16 48 68 48 31 13 1 . 9 40.4 45.5
shell 3.00 3.50 898 361 0 1 50 109 87 63 19 4 . 28 40.2 43.1
shell 3.50 4.00 1345 508 0 0 8 122 142 75 27 2 . 132 37.8 40.9
shell 4.00 4.50 2234 691 0 0 0 13 173 105 58 8 . 334 30.9 36.9
shell 4.50 5.00 2677 559 0 0 0 0 16 96 42 9 . 396 20.9 31.7
shell 5.00 5.50 3116 231 0 0 0 0 0 9 17 4 . 201 7.4 25.0
shell 5.50 6.00 3660 149 0 0 0 0 2 1 0 1 . 145 4.1 19.9
shell 6.00 6.50 4114 27 0 0 0 0 0 0 0 0 . 27 0.7 15.8
shell 6.50 7.00 4543 2 0 0 0 0 0 0 0 0 . 2 0.0 12.7
shell 7.00 7.50 4966 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5
shell 7.50 8.00 5371 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9
shell 8.00 8.50 5772 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 8.50 9.00 6049 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
sums . . 45818 3016 8 40 161 370 525 404 188 30 . 1,288 . .
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 8 17 3 17.6 -1.2 >sigma
1 2 SER 4 29 20 9 45.0 0.2 .
1 3 ILE 6 78 71 34 47.9 0.4 .
1 4 GLU 5 31 17 13 76.5 1.8 >sigma
1 5 ILE 6 54 60 24 40.0 -0.0 .
1 6 TYR 6 22 17 8 47.1 0.3 .
1 7 PRO 5 15 23 8 34.8 -0.3 .
1 8 ASP 4 28 21 11 52.4 0.6 .
1 9 ASP 4 27 13 12 92.3 2.6 >sigma
1 10 GLY 3 24 17 10 58.8 0.9 .
1 11 ASN 6 50 34 17 50.0 0.5 .
1 12 THR 4 38 29 16 55.2 0.7 .
1 13 LEU 7 47 68 20 29.4 -0.6 .
1 14 PRO 5 9 15 4 26.7 -0.7 .
1 15 TYR 6 20 42 10 23.8 -0.9 .
1 16 GLN 7 15 19 9 47.4 0.3 .
1 17 VAL 5 64 52 23 44.2 0.2 .
1 18 PHE 7 44 39 18 46.2 0.3 .
1 19 LEU 7 24 23 11 47.8 0.4 .
1 20 ASN 6 36 36 17 47.2 0.3 .
1 21 LEU 7 42 52 18 34.6 -0.3 .
1 22 GLU 5 15 21 7 33.3 -0.4 .
1 23 ASN 6 42 44 19 43.2 0.1 .
1 24 GLU 5 25 23 9 39.1 -0.1 .
1 25 HIS 6 55 37 21 56.8 0.8 .
1 26 TYR 6 36 28 15 53.6 0.6 .
1 27 TYR 6 25 15 11 73.3 1.6 >sigma
1 28 ALA 3 25 25 15 60.0 1.0 .
1 29 GLN 7 77 72 32 44.4 0.2 .
1 30 ALA 3 42 37 17 45.9 0.3 .
1 31 ILE 6 45 32 21 65.6 1.2 >sigma
1 32 GLN 7 53 41 29 70.7 1.5 >sigma
1 33 LEU 7 94 83 42 50.6 0.5 .
1 34 ALA 3 45 33 18 54.5 0.7 .
1 35 GLN 7 41 29 15 51.7 0.5 .
1 36 LEU 7 72 63 30 47.6 0.3 .
1 37 PHE 7 32 65 18 27.7 -0.7 .
1 38 ALA 3 32 20 14 70.0 1.5 >sigma
1 39 HIS 6 25 16 14 87.5 2.4 >sigma
1 40 GLU 5 61 52 30 57.7 0.8 .
1 41 VAL 5 54 48 27 56.3 0.8 .
1 42 ASP 4 22 28 9 32.1 -0.4 .
1 43 ASP 4 9 10 5 50.0 0.5 .
1 44 ASN 6 32 32 16 50.0 0.5 .
1 45 GLY 3 27 30 12 40.0 -0.0 .
1 46 GLN 7 46 54 19 35.2 -0.3 .
1 47 LEU 7 30 68 16 23.5 -0.9 .
1 48 ASP 4 43 29 15 51.7 0.5 .
1 49 LEU 7 42 42 18 42.9 0.1 .
1 50 ALA 3 35 15 14 93.3 2.6 >sigma
1 51 LYS 7 65 45 27 60.0 1.0 .
1 52 ALA 3 66 50 32 64.0 1.2 >sigma
1 53 LEU 7 69 37 20 54.1 0.7 .
1 54 LYS 7 52 20 18 90.0 2.5 >sigma
1 55 LYS 7 101 101 49 48.5 0.4 .
1 56 ALA 3 64 47 31 66.0 1.3 >sigma
1 57 GLN 7 52 33 20 60.6 1.0 .
1 58 ALA 3 35 19 17 89.5 2.5 >sigma
1 59 GLN 7 73 65 33 50.8 0.5 .
1 60 PRO 5 45 42 26 61.9 1.1 >sigma
1 61 ASP 4 30 24 13 54.2 0.7 .
1 62 LEU 7 57 45 27 60.0 1.0 .
1 63 ALA 3 37 31 19 61.3 1.0 >sigma
1 64 ILE 6 57 53 34 64.2 1.2 >sigma
1 65 ILE 6 54 50 33 66.0 1.3 >sigma
1 66 ALA 3 31 25 16 64.0 1.2 >sigma
1 67 THR 4 16 24 8 33.3 -0.4 .
1 68 ASN 6 22 24 8 33.3 -0.4 .
1 69 ASN 6 30 29 11 37.9 -0.1 .
1 70 MET 6 49 67 25 37.3 -0.2 .
1 71 THR 4 31 24 12 50.0 0.5 .
1 72 LEU 7 65 75 26 34.7 -0.3 .
1 73 LYS 7 64 41 28 68.3 1.4 >sigma
1 74 LYS 7 46 62 23 37.1 -0.2 .
1 75 SER 4 20 29 10 34.5 -0.3 .
1 76 PHE 7 9 16 4 25.0 -0.8 .
1 77 SER 4 13 14 7 50.0 0.5 .
1 78 THR 4 12 14 8 57.1 0.8 .
1 79 LEU 7 25 33 16 48.5 0.4 .
1 80 SER 4 13 14 3 21.4 -1.0 .
1 81 ALA 3 25 17 10 58.8 0.9 .
1 82 LEU 7 55 53 33 62.3 1.1 >sigma
1 83 THR 4 34 32 14 43.8 0.1 .
1 84 THR 4 19 16 10 62.5 1.1 >sigma
1 85 THR 4 32 25 12 48.0 0.4 .
1 86 LEU 7 19 49 11 22.4 -0.9 .
1 87 SER 4 17 24 5 20.8 -1.0 >sigma
1 88 GLU 5 10 16 6 37.5 -0.2 .
1 89 GLN 7 32 61 17 27.9 -0.7 .
1 90 LEU 7 15 39 8 20.5 -1.0 >sigma
1 91 LYS 7 2 21 1 4.8 -1.8 >sigma
1 92 ILE 6 27 55 13 23.6 -0.9 .
1 93 GLU 5 7 14 3 21.4 -1.0 .
1 94 GLY 3 8 15 2 13.3 -1.4 >sigma
1 95 VAL 5 22 33 12 36.4 -0.2 .
1 96 LEU 7 23 34 12 35.3 -0.3 .
1 97 GLY 3 13 14 6 42.9 0.1 .
1 98 ILE 6 25 37 15 40.5 -0.0 .
1 99 SER 4 20 17 9 52.9 0.6 .
1 100 GLN 7 8 8 5 62.5 1.1 >sigma
1 101 ASP 4 12 19 7 36.8 -0.2 .
1 102 THR 4 31 27 14 51.9 0.6 .
1 103 TYR 6 19 18 6 33.3 -0.4 .
1 104 ILE 6 11 37 5 13.5 -1.4 >sigma
1 105 GLN 7 9 32 6 18.8 -1.1 >sigma
1 106 ASN 6 19 28 6 21.4 -1.0 .
1 107 ILE 6 28 36 12 33.3 -0.4 .
1 108 LEU 7 14 57 6 10.5 -1.5 >sigma
1 109 SER 4 9 16 5 31.3 -0.5 .
1 110 HIS 6 16 17 8 47.1 0.3 .
1 111 ALA 3 24 29 12 41.4 0.0 .
1 112 PHE 7 17 22 10 45.5 0.2 .
1 113 CYS 4 11 9 6 66.7 1.3 >sigma
1 114 ASP 4 7 5 4 80.0 2.0 >sigma
1 115 LEU 7 23 25 11 44.0 0.2 .
1 116 GLU 5 2 11 1 9.1 -1.6 >sigma
1 117 THR 4 8 16 4 25.0 -0.8 .
1 118 GLN 7 0 6 0 0.0 -2.1 >sigma
1 119 LYS 7 0 5 0 0.0 -2.1 >sigma
1 120 ASP 4 2 7 0 0.0 -2.1 >sigma
1 121 LYS 7 2 9 0 0.0 -2.1 >sigma
1 122 PRO 5 0 9 0 0.0 -2.1 >sigma
1 123 TRP 10 6 8 1 12.5 -1.4 >sigma
1 124 PHE 7 0 14 0 0.0 -2.1 >sigma
1 125 HIS 6 16 25 8 32.0 -0.4 .
1 126 ILE 6 21 20 10 50.0 0.5 .
1 127 ASN 6 24 18 9 50.0 0.5 .
1 128 ALA 3 29 19 9 47.4 0.3 .
1 129 GLN 7 27 39 18 46.2 0.3 .
1 130 PRO 5 0 6 0 0.0 -2.1 >sigma
1 131 ASP 4 31 21 14 66.7 1.3 >sigma
1 132 ALA 3 26 24 14 58.3 0.9 .
1 133 GLY 3 23 23 13 56.5 0.8 .
1 134 HIS 6 21 13 7 53.8 0.7 .
1 135 SER 4 41 43 21 48.8 0.4 .
1 136 VAL 5 27 42 13 31.0 -0.5 .
1 137 THR 4 49 29 19 65.5 1.2 >sigma
1 138 SER 4 19 27 10 37.0 -0.2 .
1 139 TYR 6 12 28 5 17.9 -1.2 >sigma
1 140 SER 4 7 15 1 6.7 -1.7 >sigma
1 141 TYR 6 4 18 2 11.1 -1.5 >sigma
1 142 SER 4 13 19 5 26.3 -0.7 .
1 143 LEU 7 12 29 5 17.2 -1.2 >sigma
1 144 PHE 7 17 54 9 16.7 -1.2 >sigma
1 145 ILE 6 7 44 4 9.1 -1.6 >sigma
1 146 VAL 5 61 68 29 42.6 0.1 .
1 147 SER 4 34 32 12 37.5 -0.2 .
1 148 GLN 7 21 43 5 11.6 -1.5 >sigma
1 149 GLY 3 49 36 14 38.9 -0.1 .
1 150 GLU 5 31 29 14 48.3 0.4 .
1 151 GLU 5 34 30 20 66.7 1.3 >sigma
1 152 THR 4 35 25 16 64.0 1.2 >sigma
1 153 GLY 3 28 13 11 84.6 2.2 >sigma
1 154 ALA 3 35 35 20 57.1 0.8 .
1 155 MET 6 61 74 29 39.2 -0.1 .
1 156 MET 6 37 55 16 29.1 -0.6 .
1 157 ALA 3 30 40 18 45.0 0.2 .
1 158 ALA 3 26 30 9 30.0 -0.5 .
1 159 GLY 3 16 22 5 22.7 -0.9 .
1 160 PRO 5 16 40 10 25.0 -0.8 .
1 161 LEU 7 32 32 12 37.5 -0.2 .
1 162 ILE 6 19 42 8 19.0 -1.1 >sigma
1 163 ILE 6 32 43 14 32.6 -0.4 .
1 164 THR 4 20 24 5 20.8 -1.0 >sigma
1 165 VAL 5 45 41 19 46.3 0.3 .
1 166 THR 4 24 19 7 36.8 -0.2 .
1 167 PRO 5 36 41 15 36.6 -0.2 .
1 168 ASN 6 49 48 21 43.8 0.1 .
1 169 THR 4 61 41 23 56.1 0.8 .
1 170 ALA 3 30 25 13 52.0 0.6 .
1 171 ILE 6 29 34 12 35.3 -0.3 .
1 172 SER 4 16 12 6 50.0 0.5 .
1 173 ASP 4 17 15 8 53.3 0.6 .
1 174 ILE 6 8 10 5 50.0 0.5 .
1 175 PHE 7 1 16 1 6.3 -1.7 >sigma
1 176 ASN 6 10 29 4 13.8 -1.4 >sigma
1 177 THR 4 12 24 7 29.2 -0.6 .
1 178 LYS 7 9 26 2 7.7 -1.7 >sigma
1 179 ASP 4 23 27 10 37.0 -0.2 .
1 180 TRP 10 6 10 2 20.0 -1.1 >sigma
1 181 ARG 7 17 43 5 11.6 -1.5 >sigma
1 182 LEU 7 10 36 3 8.3 -1.6 >sigma
1 183 THR 4 33 35 17 48.6 0.4 .
1 184 LEU 7 27 52 11 21.2 -1.0 .
1 185 GLN 7 32 36 8 22.2 -0.9 .
1 186 LYS 7 50 90 34 37.8 -0.2 .
1 187 GLU 5 21 36 12 33.3 -0.4 .
1 188 GLU 5 12 41 4 9.8 -1.6 >sigma
1 189 ILE 6 17 43 7 16.3 -1.2 >sigma
1 190 THR 4 29 27 6 22.2 -0.9 .
1 191 ILE 6 83 65 40 61.5 1.0 >sigma
1 192 GLY 3 36 36 16 44.4 0.2 .
1 193 VAL 5 73 77 33 42.9 0.1 .
1 194 LYS 7 60 84 30 35.7 -0.3 .
1 195 GLY 3 18 13 7 53.8 0.7 .
1 196 PHE 7 17 31 6 19.4 -1.1 >sigma
1 197 GLN 7 17 23 8 34.8 -0.3 .
1 198 VAL 5 12 22 7 31.8 -0.5 .
1 199 VAL 5 16 28 10 35.7 -0.3 .
1 200 THR 4 26 18 11 61.1 1.0 >sigma
1 201 PRO 5 36 34 17 50.0 0.5 .
1 202 LEU 7 65 67 28 41.8 0.0 .
1 203 GLY 3 33 36 21 58.3 0.9 .
stop_
save_
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