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 |
|
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533208 |
2kfb   |
16173 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kfb
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 182
_NOE_completeness_stats.Total_atom_count 2823
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1007
_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 55.1
_NOE_completeness_stats.Constraint_unexpanded_count 4036
_NOE_completeness_stats.Constraint_count 4036
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2951
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 117
_NOE_completeness_stats.Constraint_intraresidue_count 698
_NOE_completeness_stats.Constraint_surplus_count 271
_NOE_completeness_stats.Constraint_observed_count 2950
_NOE_completeness_stats.Constraint_expected_count 2738
_NOE_completeness_stats.Constraint_matched_count 1510
_NOE_completeness_stats.Constraint_unmatched_count 1440
_NOE_completeness_stats.Constraint_exp_nonobs_count 1228
_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 888 728 466 64.0 0.9 .
medium-range 434 401 225 56.1 -0.1 .
long-range 1628 1609 819 50.9 -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 18 18 0 2 9 5 2 0 0 0 . 0 100.0 100.0
shell 2.00 2.50 326 240 1 25 123 48 33 10 0 0 . 0 73.6 75.0
shell 2.50 3.00 506 347 0 22 100 114 62 38 8 3 . 0 68.6 71.2
shell 3.00 3.50 713 378 0 4 49 120 124 61 18 1 . 1 53.0 62.9
shell 3.50 4.00 1175 527 0 1 12 130 216 121 33 10 . 4 44.9 55.1
shell 4.00 4.50 1846 597 0 0 2 28 186 269 87 25 . 0 32.3 46.0
shell 4.50 5.00 2528 466 0 0 0 3 47 178 166 66 . 6 18.4 36.2
shell 5.00 5.50 2958 262 0 0 0 0 2 46 116 88 . 10 8.9 28.2
shell 5.50 6.00 3465 98 0 0 0 0 0 8 37 44 . 9 2.8 21.7
shell 6.00 6.50 3986 13 0 0 0 0 0 0 7 2 . 4 0.3 16.8
shell 6.50 7.00 4393 4 0 0 0 0 0 0 0 0 . 4 0.1 13.5
shell 7.00 7.50 5140 0 0 0 0 0 0 0 0 0 . 0 0.0 10.9
shell 7.50 8.00 5630 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0
shell 8.00 8.50 6072 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6
shell 8.50 9.00 6423 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5
sums . . 45179 2950 1 54 295 448 672 731 472 239 . 38 . .
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 9 GLN 7 7 8 6 75.0 1.4 >sigma
1 10 GLY 3 24 19 16 84.2 2.0 >sigma
1 11 LYS 7 24 24 15 62.5 0.5 .
1 12 ILE 6 80 59 43 72.9 1.2 >sigma
1 13 THR 4 47 35 24 68.6 0.9 .
1 14 LEU 7 53 54 26 48.1 -0.5 .
1 15 TYR 6 42 44 24 54.5 -0.1 .
1 16 GLU 5 33 37 20 54.1 -0.1 .
1 17 ASP 4 24 24 14 58.3 0.2 .
1 18 ARG 7 26 27 14 51.9 -0.3 .
1 19 GLY 3 20 20 11 55.0 -0.0 .
1 20 PHE 7 41 50 30 60.0 0.3 .
1 21 GLN 7 25 18 9 50.0 -0.4 .
1 22 GLY 3 13 11 6 54.5 -0.1 .
1 23 ARG 7 15 15 8 53.3 -0.2 .
1 24 HIS 6 26 23 15 65.2 0.7 .
1 25 TYR 6 53 42 29 69.0 0.9 .
1 26 GLU 5 31 20 14 70.0 1.0 >sigma
1 27 CYS 4 42 21 18 85.7 2.1 >sigma
1 28 SER 4 18 11 5 45.5 -0.7 .
1 29 SER 4 16 13 8 61.5 0.4 .
1 30 ASP 4 19 16 11 68.8 0.9 .
1 31 HIS 6 35 24 15 62.5 0.5 .
1 32 THR 4 37 22 16 72.7 1.2 >sigma
1 33 ASN 6 33 29 17 58.6 0.2 .
1 34 LEU 7 58 56 34 60.7 0.4 .
1 35 GLN 7 32 37 22 59.5 0.3 .
1 36 PRO 5 23 23 17 73.9 1.3 >sigma
1 37 TYR 6 38 35 16 45.7 -0.7 .
1 38 LEU 7 77 67 36 53.7 -0.1 .
1 39 SER 4 12 12 6 50.0 -0.4 .
1 40 ARG 7 10 19 8 42.1 -0.9 .
1 41 CYS 4 30 24 13 54.2 -0.1 .
1 42 ASN 6 16 26 7 26.9 -2.0 >sigma
1 43 SER 4 27 34 16 47.1 -0.6 .
1 44 ALA 3 46 36 22 61.1 0.4 .
1 45 ARG 7 52 38 27 71.1 1.1 >sigma
1 46 VAL 5 78 51 41 80.4 1.7 >sigma
1 47 ASP 4 21 13 10 76.9 1.5 >sigma
1 48 SER 4 17 18 11 61.1 0.4 .
1 49 GLY 3 18 13 8 61.5 0.4 .
1 50 CYS 4 37 21 16 76.2 1.4 >sigma
1 51 TRP 10 111 70 54 77.1 1.5 >sigma
1 52 MET 6 59 65 37 56.9 0.1 .
1 53 LEU 7 76 53 31 58.5 0.2 .
1 54 TYR 6 36 46 12 26.1 -2.1 >sigma
1 55 GLU 5 42 32 17 53.1 -0.2 .
1 56 GLN 7 30 36 18 50.0 -0.4 .
1 57 PRO 5 23 32 11 34.4 -1.5 >sigma
1 58 ASN 6 36 28 16 57.1 0.1 .
1 59 TYR 6 34 32 16 50.0 -0.4 .
1 60 SER 4 19 18 10 55.6 -0.0 .
1 61 GLY 3 19 16 9 56.3 0.0 .
1 62 LEU 7 34 39 19 48.7 -0.5 .
1 63 GLN 7 30 39 18 46.2 -0.7 .
1 64 TYR 6 46 53 27 50.9 -0.3 .
1 65 PHE 7 68 53 37 69.8 1.0 .
1 66 LEU 7 87 50 39 78.0 1.6 >sigma
1 67 ARG 7 27 24 11 45.8 -0.7 .
1 68 ARG 7 23 19 9 47.4 -0.6 .
1 69 GLY 3 18 10 8 80.0 1.7 >sigma
1 70 ASP 4 18 14 7 50.0 -0.4 .
1 71 TYR 6 54 48 28 58.3 0.2 .
1 72 ALA 3 48 31 30 96.8 2.9 >sigma
1 73 ASP 4 29 28 17 60.7 0.4 .
1 74 HIS 6 22 27 13 48.1 -0.5 .
1 75 GLN 7 20 18 10 55.6 -0.0 .
1 76 GLN 7 35 37 22 59.5 0.3 .
1 77 TRP 10 79 61 38 62.3 0.5 .
1 78 MET 6 19 27 11 40.7 -1.0 >sigma
1 79 GLY 3 29 20 14 70.0 1.0 >sigma
1 80 LEU 7 24 27 14 51.9 -0.3 .
1 81 SER 4 14 9 7 77.8 1.5 >sigma
1 82 ASP 4 5 5 3 60.0 0.3 .
1 83 SER 4 11 9 6 66.7 0.8 .
1 84 VAL 5 45 33 19 57.6 0.1 .
1 85 ARG 7 28 46 17 37.0 -1.3 >sigma
1 86 SER 4 26 28 14 50.0 -0.4 .
1 87 CYS 4 40 27 16 59.3 0.3 .
1 88 ARG 7 44 53 21 39.6 -1.1 >sigma
1 89 LEU 7 62 43 29 67.4 0.8 .
1 90 ILE 6 71 60 34 56.7 0.1 .
1 91 PRO 5 17 7 6 85.7 2.1 >sigma
1 92 HIS 6 10 6 6 100.0 3.1 >sigma
1 93 SER 4 8 13 4 30.8 -1.7 >sigma
1 94 GLY 3 2 7 2 28.6 -1.9 >sigma
1 95 SER 4 12 11 8 72.7 1.2 >sigma
1 96 HIS 6 16 29 10 34.5 -1.5 >sigma
1 97 ARG 7 23 30 11 36.7 -1.3 >sigma
1 98 ILE 6 92 78 54 69.2 0.9 .
1 99 ARG 7 21 46 9 19.6 -2.5 >sigma
1 100 LEU 7 65 70 31 44.3 -0.8 .
1 101 TYR 6 36 50 14 28.0 -1.9 >sigma
1 102 GLU 5 19 33 10 30.3 -1.8 >sigma
1 103 ARG 7 20 27 9 33.3 -1.6 >sigma
1 104 GLU 5 31 27 13 48.1 -0.5 .
1 105 ASP 4 29 23 16 69.6 1.0 .
1 106 TYR 6 17 18 6 33.3 -1.6 >sigma
1 107 ARG 7 21 13 8 61.5 0.4 .
1 108 GLY 3 9 15 5 33.3 -1.6 >sigma
1 109 GLN 7 26 22 11 50.0 -0.4 .
1 110 MET 6 23 37 13 35.1 -1.4 >sigma
1 111 ILE 6 58 50 34 68.0 0.9 .
1 112 GLU 5 25 28 13 46.4 -0.6 .
1 113 PHE 7 60 61 35 57.4 0.1 .
1 114 THR 4 24 21 11 52.4 -0.2 .
1 115 GLU 5 15 17 8 47.1 -0.6 .
1 116 ASP 4 12 25 8 32.0 -1.6 >sigma
1 117 CYS 4 25 22 13 59.1 0.2 .
1 118 SER 4 18 12 6 50.0 -0.4 .
1 119 CYS 4 15 12 4 33.3 -1.6 >sigma
1 120 LEU 7 62 61 27 44.3 -0.8 .
1 121 GLN 7 25 17 6 35.3 -1.4 >sigma
1 122 ASP 4 13 13 7 53.8 -0.1 .
1 123 ARG 7 31 36 19 52.8 -0.2 .
1 124 PHE 7 42 48 27 56.3 0.0 .
1 125 ARG 7 16 12 10 83.3 1.9 >sigma
1 126 PHE 7 32 31 19 61.3 0.4 .
1 127 ASN 6 14 10 5 50.0 -0.4 .
1 128 GLU 5 24 30 15 50.0 -0.4 .
1 129 ILE 6 70 65 43 66.2 0.7 .
1 130 HIS 6 32 29 17 58.6 0.2 .
1 131 SER 4 27 30 11 36.7 -1.3 >sigma
1 132 LEU 7 95 78 43 55.1 -0.0 .
1 133 ASN 6 43 34 17 50.0 -0.4 .
1 134 VAL 5 78 58 45 77.6 1.5 >sigma
1 135 LEU 7 36 38 17 44.7 -0.8 .
1 136 GLU 5 28 26 14 53.8 -0.1 .
1 137 GLY 3 13 17 7 41.2 -1.0 >sigma
1 138 SER 4 27 30 13 43.3 -0.9 .
1 139 TRP 10 92 73 48 65.8 0.7 .
1 140 VAL 5 69 48 31 64.6 0.6 .
1 141 LEU 7 67 61 31 50.8 -0.3 .
1 142 TYR 6 39 52 20 38.5 -1.2 >sigma
1 143 GLU 5 32 30 16 53.3 -0.2 .
1 144 LEU 7 41 39 21 53.8 -0.1 .
1 145 SER 4 17 16 8 50.0 -0.4 .
1 146 ASN 6 20 10 7 70.0 1.0 >sigma
1 147 TYR 6 24 32 12 37.5 -1.3 >sigma
1 148 ARG 7 18 16 10 62.5 0.5 .
1 149 GLY 3 18 17 12 70.6 1.0 >sigma
1 150 ARG 7 23 27 13 48.1 -0.5 .
1 151 GLN 7 30 35 17 48.6 -0.5 .
1 152 TYR 6 48 43 22 51.2 -0.3 .
1 153 LEU 7 57 57 29 50.9 -0.3 .
1 154 LEU 7 71 62 33 53.2 -0.2 .
1 155 MET 6 42 25 15 60.0 0.3 .
1 156 PRO 5 18 18 10 55.6 -0.0 .
1 157 GLY 3 13 10 8 80.0 1.7 >sigma
1 158 ASP 4 11 9 5 55.6 -0.0 .
1 159 TYR 6 42 52 28 53.8 -0.1 .
1 160 ARG 7 22 23 11 47.8 -0.5 .
1 161 ARG 7 34 45 19 42.2 -0.9 .
1 162 TYR 6 45 45 30 66.7 0.8 .
1 163 GLN 7 26 35 16 45.7 -0.7 .
1 164 ASP 4 13 23 8 34.8 -1.5 >sigma
1 165 TRP 10 70 59 31 52.5 -0.2 .
1 166 GLY 3 8 10 4 40.0 -1.1 >sigma
1 167 ALA 3 35 27 17 63.0 0.5 .
1 168 THR 4 12 12 8 66.7 0.8 .
1 169 ASN 6 24 24 16 66.7 0.8 .
1 170 ALA 3 43 33 26 78.8 1.6 >sigma
1 171 ARG 7 27 27 15 55.6 -0.0 .
1 172 VAL 5 52 46 27 58.7 0.2 .
1 173 GLY 3 14 18 7 38.9 -1.2 >sigma
1 174 SER 4 22 28 11 39.3 -1.1 >sigma
1 175 LEU 7 73 58 31 53.4 -0.2 .
1 176 ARG 7 44 47 20 42.6 -0.9 .
1 177 ARG 7 28 40 15 37.5 -1.3 >sigma
1 178 VAL 5 61 43 29 67.4 0.8 .
1 179 ILE 6 41 35 24 68.6 0.9 .
1 180 ASP 4 17 13 9 69.2 0.9 .
1 181 PHE 7 16 16 12 75.0 1.4 >sigma
1 182 SER 4 7 9 5 55.6 -0.0 .
stop_
save_
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