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 |
|
|
577686 |
2mc9   |
19432 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mc9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 178
_NOE_completeness_stats.Total_atom_count 2610
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 916
_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 38.9
_NOE_completeness_stats.Constraint_unexpanded_count 1496
_NOE_completeness_stats.Constraint_count 1496
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1957
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 30
_NOE_completeness_stats.Constraint_intraresidue_count 371
_NOE_completeness_stats.Constraint_surplus_count 59
_NOE_completeness_stats.Constraint_observed_count 1036
_NOE_completeness_stats.Constraint_expected_count 1903
_NOE_completeness_stats.Constraint_matched_count 740
_NOE_completeness_stats.Constraint_unmatched_count 296
_NOE_completeness_stats.Constraint_exp_nonobs_count 1163
_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 430 725 310 42.8 0.8 .
medium-range 149 311 98 31.5 -0.9 .
long-range 457 867 332 38.3 0.1 .
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 6 3 0 0 1 0 1 0 0 1 . 0 50.0 50.0
shell 2.00 2.50 204 141 0 2 81 33 16 7 2 0 . 0 69.1 68.6
shell 2.50 3.00 325 199 0 0 37 85 48 22 5 2 . 0 61.2 64.1
shell 3.00 3.50 484 160 0 0 8 35 77 21 15 4 . 0 33.1 49.4
shell 3.50 4.00 884 237 0 0 2 29 109 54 27 16 . 0 26.8 38.9
shell 4.00 4.50 1316 185 0 0 0 5 83 50 31 16 . 0 14.1 28.7
shell 4.50 5.00 1914 78 0 0 0 0 4 39 26 9 . 0 4.1 19.5
shell 5.00 5.50 2257 30 0 0 0 0 0 5 16 9 . 0 1.3 14.0
shell 5.50 6.00 2656 3 0 0 0 0 0 0 3 0 . 0 0.1 10.3
shell 6.00 6.50 3092 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9
shell 6.50 7.00 3339 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
shell 7.00 7.50 3675 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1
shell 7.50 8.00 4093 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3
shell 8.00 8.50 4463 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6
shell 8.50 9.00 4924 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1
sums . . 33632 1036 0 2 129 187 338 198 125 57 . 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 GLY 3 0 2 0 0.0 -2.3 >sigma
1 2 SER 4 0 6 0 0.0 -2.3 >sigma
1 3 PHE 7 3 8 2 25.0 -0.8 .
1 4 THR 4 3 8 2 25.0 -0.8 .
1 5 GLY 3 0 7 0 0.0 -2.3 >sigma
1 6 SER 4 0 6 0 0.0 -2.3 >sigma
1 7 MET 6 0 8 0 0.0 -2.3 >sigma
1 8 PRO 5 4 9 4 44.4 0.4 .
1 9 ASN 6 5 8 4 50.0 0.7 .
1 10 PRO 5 19 34 12 35.3 -0.2 .
1 11 ARG 7 13 31 10 32.3 -0.3 .
1 12 VAL 5 24 43 16 37.2 -0.1 .
1 13 PHE 7 17 43 14 32.6 -0.3 .
1 14 PHE 7 22 41 12 29.3 -0.5 .
1 15 ASP 4 10 18 6 33.3 -0.3 .
1 16 MET 6 26 41 17 41.5 0.2 .
1 17 SER 4 18 22 16 72.7 2.1 >sigma
1 18 VAL 5 21 33 18 54.5 1.0 .
1 19 GLY 3 15 17 12 70.6 1.9 >sigma
1 20 GLY 3 3 6 2 33.3 -0.3 .
1 21 GLN 7 4 12 3 25.0 -0.8 .
1 22 PRO 5 10 12 6 50.0 0.7 .
1 23 ALA 3 17 18 13 72.2 2.0 >sigma
1 24 GLY 3 11 11 6 54.5 1.0 .
1 25 ARG 7 11 16 9 56.3 1.1 >sigma
1 26 ILE 6 20 44 14 31.8 -0.4 .
1 27 VAL 5 25 40 19 47.5 0.6 .
1 28 MET 6 26 47 16 34.0 -0.2 .
1 29 GLU 5 15 26 13 50.0 0.7 .
1 30 LEU 7 35 54 22 40.7 0.2 .
1 31 PHE 7 18 37 15 40.5 0.1 .
1 32 ALA 3 9 19 8 42.1 0.2 .
1 33 ASP 4 3 11 3 27.3 -0.6 .
1 34 THR 4 14 24 12 50.0 0.7 .
1 35 THR 4 8 24 8 33.3 -0.3 .
1 36 PRO 5 11 20 7 35.0 -0.2 .
1 37 ARG 7 7 20 5 25.0 -0.8 .
1 38 THR 4 13 31 9 29.0 -0.5 .
1 39 ALA 3 25 30 17 56.7 1.1 >sigma
1 40 GLU 5 8 22 6 27.3 -0.6 .
1 41 ASN 6 9 20 6 30.0 -0.5 .
1 42 PHE 7 16 37 10 27.0 -0.7 .
1 43 ARG 7 10 41 6 14.6 -1.4 >sigma
1 44 ALA 3 14 31 11 35.5 -0.2 .
1 45 LEU 7 19 40 18 45.0 0.4 .
1 46 CYS 4 3 21 2 9.5 -1.7 >sigma
1 47 THR 4 7 20 6 30.0 -0.5 .
1 48 GLY 3 2 15 2 13.3 -1.5 >sigma
1 49 GLU 5 6 18 5 27.8 -0.6 .
1 50 LYS 7 17 31 13 41.9 0.2 .
1 51 GLY 3 4 9 3 33.3 -0.3 .
1 52 THR 4 13 21 8 38.1 -0.0 .
1 53 GLY 3 13 16 8 50.0 0.7 .
1 54 ARG 7 8 7 4 57.1 1.1 >sigma
1 55 SER 4 5 9 3 33.3 -0.3 .
1 56 GLY 3 6 11 4 36.4 -0.1 .
1 57 LYS 7 5 14 4 28.6 -0.6 .
1 58 PRO 5 6 13 3 23.1 -0.9 .
1 59 LEU 7 26 34 16 47.1 0.5 .
1 60 HIS 6 8 13 5 38.5 0.0 .
1 61 TYR 6 5 27 5 18.5 -1.2 >sigma
1 62 LYS 7 13 26 10 38.5 0.0 .
1 63 ASP 4 11 12 8 66.7 1.7 >sigma
1 64 SER 4 16 14 9 64.3 1.6 >sigma
1 65 SER 4 16 13 11 84.6 2.8 >sigma
1 66 PHE 7 23 31 16 51.6 0.8 .
1 67 HIS 6 3 11 3 27.3 -0.6 .
1 68 ARG 7 11 28 10 35.7 -0.1 .
1 69 VAL 5 36 49 27 55.1 1.0 >sigma
1 70 ILE 6 32 40 23 57.5 1.2 >sigma
1 71 PRO 5 11 18 8 44.4 0.4 .
1 72 GLY 3 5 9 4 44.4 0.4 .
1 73 PHE 7 18 31 14 45.2 0.4 .
1 74 MET 6 19 33 15 45.5 0.4 .
1 75 CYS 4 19 23 15 65.2 1.6 >sigma
1 76 GLN 7 12 23 12 52.2 0.8 .
1 77 GLY 3 7 13 7 53.8 0.9 .
1 78 GLY 3 3 6 1 16.7 -1.3 >sigma
1 79 ASP 4 3 9 3 33.3 -0.3 .
1 80 PHE 7 9 25 7 28.0 -0.6 .
1 81 THR 4 15 24 9 37.5 -0.0 .
1 82 ALA 3 14 17 7 41.2 0.2 .
1 83 GLY 3 4 12 3 25.0 -0.8 .
1 84 ASN 6 6 15 4 26.7 -0.7 .
1 85 GLY 3 4 15 4 26.7 -0.7 .
1 86 THR 4 6 11 4 36.4 -0.1 .
1 87 GLY 3 8 19 7 36.8 -0.1 .
1 88 GLY 3 8 14 3 21.4 -1.0 .
1 89 GLU 5 6 10 4 40.0 0.1 .
1 90 SER 4 4 13 3 23.1 -0.9 .
1 91 ILE 6 17 37 14 37.8 -0.0 .
1 92 TYR 6 7 27 5 18.5 -1.2 >sigma
1 93 GLY 3 2 10 2 20.0 -1.1 >sigma
1 94 ALA 3 5 9 4 44.4 0.4 .
1 95 LYS 7 13 21 11 52.4 0.9 .
1 96 PHE 7 11 16 9 56.3 1.1 >sigma
1 97 ALA 3 12 13 10 76.9 2.3 >sigma
1 98 ASP 4 3 8 2 25.0 -0.8 .
1 99 GLU 5 3 8 3 37.5 -0.0 .
1 100 ASN 6 10 13 8 61.5 1.4 >sigma
1 101 PHE 7 5 11 4 36.4 -0.1 .
1 102 ILE 6 13 15 9 60.0 1.3 >sigma
1 103 LYS 7 15 31 10 32.3 -0.3 .
1 104 LYS 7 9 11 5 45.5 0.4 .
1 105 HIS 6 4 14 3 21.4 -1.0 .
1 106 THR 4 5 11 5 45.5 0.4 .
1 107 GLY 3 3 8 2 25.0 -0.8 .
1 108 PRO 5 9 13 7 53.8 0.9 .
1 109 GLY 3 9 18 8 44.4 0.4 .
1 110 ILE 6 20 40 15 37.5 -0.0 .
1 111 LEU 7 27 53 20 37.7 -0.0 .
1 112 SER 4 13 22 10 45.5 0.4 .
1 113 MET 6 11 25 6 24.0 -0.8 .
1 114 ALA 3 12 17 10 58.8 1.2 >sigma
1 115 ASN 6 9 15 5 33.3 -0.3 .
1 116 ALA 3 12 9 8 88.9 3.0 >sigma
1 117 GLY 3 5 10 5 50.0 0.7 .
1 118 PRO 5 3 6 1 16.7 -1.3 >sigma
1 119 ASN 6 13 13 7 53.8 0.9 .
1 120 THR 4 12 23 7 30.4 -0.5 .
1 121 ASN 6 8 17 5 29.4 -0.5 .
1 122 GLY 3 3 9 1 11.1 -1.6 >sigma
1 123 SER 4 2 10 1 10.0 -1.7 >sigma
1 124 GLN 7 8 21 6 28.6 -0.6 .
1 125 PHE 7 9 37 8 21.6 -1.0 .
1 126 PHE 7 13 35 11 31.4 -0.4 .
1 127 ILE 6 20 40 12 30.0 -0.5 .
1 128 CYS 4 11 15 4 26.7 -0.7 .
1 129 THR 4 13 18 10 55.6 1.0 >sigma
1 130 ALA 3 10 13 8 61.5 1.4 >sigma
1 131 LYS 7 5 6 4 66.7 1.7 >sigma
1 132 THR 4 9 21 7 33.3 -0.3 .
1 133 GLU 5 2 14 2 14.3 -1.4 >sigma
1 134 TRP 10 11 25 8 32.0 -0.4 .
1 135 LEU 7 15 31 12 38.7 0.0 .
1 136 ASP 4 6 7 2 28.6 -0.6 .
1 137 GLY 3 2 4 1 25.0 -0.8 .
1 138 LYS 7 3 7 1 14.3 -1.4 >sigma
1 139 HIS 6 2 8 0 0.0 -2.3 >sigma
1 140 VAL 5 0 16 0 0.0 -2.3 >sigma
1 141 VAL 5 8 30 6 20.0 -1.1 >sigma
1 142 PHE 7 12 48 9 18.8 -1.2 >sigma
1 143 GLY 3 17 21 11 52.4 0.9 .
1 144 GLN 7 16 31 10 32.3 -0.3 .
1 145 VAL 5 18 50 14 28.0 -0.6 .
1 146 VAL 5 18 33 15 45.5 0.4 .
1 147 GLU 5 13 24 12 50.0 0.7 .
1 148 GLY 3 8 20 8 40.0 0.1 .
1 149 MET 6 9 21 7 33.3 -0.3 .
1 150 ASP 4 9 14 5 35.7 -0.1 .
1 151 VAL 5 32 38 20 52.6 0.9 .
1 152 VAL 5 23 42 18 42.9 0.3 .
1 153 LYS 7 12 23 9 39.1 0.1 .
1 154 ALA 3 21 26 15 57.7 1.2 >sigma
1 155 ILE 6 34 49 25 51.0 0.8 .
1 156 GLU 5 23 28 14 50.0 0.7 .
1 157 LYS 7 16 31 11 35.5 -0.2 .
1 158 VAL 5 27 50 22 44.0 0.4 .
1 159 GLY 3 14 22 9 40.9 0.2 .
1 160 SER 4 15 16 9 56.3 1.1 >sigma
1 161 SER 4 7 12 5 41.7 0.2 .
1 162 SER 4 3 12 3 25.0 -0.8 .
1 163 GLY 3 13 19 10 52.6 0.9 .
1 164 ARG 7 4 11 4 36.4 -0.1 .
1 165 THR 4 22 28 16 57.1 1.1 >sigma
1 166 ALA 3 18 18 13 72.2 2.0 >sigma
1 167 LYS 7 14 30 9 30.0 -0.5 .
1 168 LYS 7 15 14 9 64.3 1.6 >sigma
1 169 VAL 5 17 33 14 42.4 0.3 .
1 170 VAL 5 27 23 16 69.6 1.9 >sigma
1 171 VAL 5 28 41 16 39.0 0.1 .
1 172 GLU 5 11 17 7 41.2 0.2 .
1 173 ASP 4 11 20 7 35.0 -0.2 .
1 174 CYS 4 17 18 9 50.0 0.7 .
1 175 GLY 3 7 10 4 40.0 0.1 .
1 176 GLN 7 10 38 8 21.1 -1.0 >sigma
1 177 LEU 7 12 28 6 21.4 -1.0 .
1 178 SER 4 10 15 6 40.0 0.1 .
stop_
save_
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