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 |
|
|
604585 |
2n1i   |
25562 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n1i
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 176
_NOE_completeness_stats.Total_atom_count 2649
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 918
_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 53.5
_NOE_completeness_stats.Constraint_unexpanded_count 4009
_NOE_completeness_stats.Constraint_count 5351
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1808
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 824
_NOE_completeness_stats.Constraint_surplus_count 535
_NOE_completeness_stats.Constraint_observed_count 3992
_NOE_completeness_stats.Constraint_expected_count 1637
_NOE_completeness_stats.Constraint_matched_count 875
_NOE_completeness_stats.Constraint_unmatched_count 3117
_NOE_completeness_stats.Constraint_exp_nonobs_count 762
_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 1277 723 471 65.1 1.0 >sigma
medium-range 858 241 106 44.0 -0.5 .
long-range 1857 673 298 44.3 -0.5 .
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 23 16 6 2 1 1 0 0 1 0 . 0 69.6 69.6
shell 2.00 2.50 209 152 33 46 39 14 7 1 4 1 . 7 72.7 72.4
shell 2.50 3.00 260 159 3 27 31 26 28 12 8 4 . 20 61.2 66.5
shell 3.00 3.50 436 232 0 4 20 33 41 40 30 19 . 45 53.2 60.2
shell 3.50 4.00 709 316 0 3 7 20 28 38 28 52 . 140 44.6 53.5
shell 4.00 4.50 1233 389 0 0 5 5 17 27 31 43 . 261 31.5 44.0
shell 4.50 5.00 1711 400 0 0 1 7 7 14 29 41 . 301 23.4 36.3
shell 5.00 5.50 1953 386 0 0 0 2 0 4 14 18 . 348 19.8 31.4
shell 5.50 6.00 2403 394 0 0 0 1 0 3 5 20 . 365 16.4 27.3
shell 6.00 6.50 2642 307 0 0 0 1 1 2 2 4 . 297 11.6 23.8
shell 6.50 7.00 2844 272 0 0 0 0 0 0 3 3 . 266 9.6 21.0
shell 7.00 7.50 3107 213 0 0 0 0 1 0 0 6 . 206 6.9 18.5
shell 7.50 8.00 3470 184 0 0 0 0 0 0 1 0 . 183 5.3 16.3
shell 8.00 8.50 3520 130 0 0 0 0 0 0 0 1 . 129 3.7 14.5
shell 8.50 9.00 3715 105 0 0 0 0 0 0 0 1 . 104 2.8 12.9
sums . . 28235 3655 42 82 104 110 130 141 156 213 . 2,672 . .
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 -2.9 >sigma
1 2 SER 4 0 6 0 0.0 -2.9 >sigma
1 3 GLY 3 1 7 1 14.3 -2.1 >sigma
1 4 PHE 7 2 9 1 11.1 -2.3 >sigma
1 5 PRO 5 4 8 2 25.0 -1.6 >sigma
1 6 THR 4 8 6 4 66.7 0.6 .
1 7 SER 4 5 6 3 50.0 -0.2 .
1 8 GLU 5 7 4 2 50.0 -0.2 .
1 9 ASP 4 9 5 3 60.0 0.3 .
1 10 PHE 7 6 5 3 60.0 0.3 .
1 11 THR 4 11 7 3 42.9 -0.6 .
1 12 PRO 5 9 12 5 41.7 -0.7 .
1 13 LYS 7 10 8 5 62.5 0.4 .
1 14 GLU 5 8 10 4 40.0 -0.8 .
1 15 GLY 3 7 6 4 66.7 0.6 .
1 16 SER 4 8 7 2 28.6 -1.4 >sigma
1 17 PRO 5 5 6 2 33.3 -1.1 >sigma
1 18 TYR 6 12 8 5 62.5 0.4 .
1 19 GLU 5 18 6 5 83.3 1.5 >sigma
1 20 ALA 3 29 13 8 61.5 0.4 .
1 21 PRO 5 18 12 9 75.0 1.1 >sigma
1 22 VAL 5 11 15 6 40.0 -0.8 .
1 23 TYR 6 24 17 9 52.9 -0.1 .
1 24 ILE 6 20 26 5 19.2 -1.9 >sigma
1 25 PRO 5 9 14 3 21.4 -1.8 >sigma
1 26 GLU 5 21 24 7 29.2 -1.3 >sigma
1 27 ASP 4 19 11 6 54.5 0.0 .
1 28 ILE 6 33 33 8 24.2 -1.6 >sigma
1 29 PRO 5 27 11 6 54.5 0.0 .
1 30 ILE 6 114 34 16 47.1 -0.4 .
1 31 PRO 5 50 31 19 61.3 0.4 .
1 32 ALA 3 30 11 6 54.5 0.0 .
1 33 ASP 4 57 21 13 61.9 0.4 .
1 34 PHE 7 157 57 38 66.7 0.6 .
1 35 GLU 5 49 28 14 50.0 -0.2 .
1 36 LEU 7 89 39 19 48.7 -0.3 .
1 37 ARG 7 72 20 13 65.0 0.6 .
1 38 GLU 5 36 9 8 88.9 1.8 >sigma
1 39 SER 4 23 13 7 53.8 -0.0 .
1 40 SER 4 3 6 1 16.7 -2.0 >sigma
1 41 ILE 6 37 28 9 32.1 -1.2 >sigma
1 42 PRO 5 10 11 4 36.4 -1.0 .
1 43 GLY 3 15 9 7 77.8 1.2 >sigma
1 44 ALA 3 27 20 9 45.0 -0.5 .
1 45 GLY 3 41 13 9 69.2 0.8 .
1 46 LEU 7 58 22 14 63.6 0.5 .
1 47 GLY 3 36 17 7 41.2 -0.7 .
1 48 VAL 5 141 57 34 59.6 0.3 .
1 49 TRP 10 172 38 20 52.6 -0.1 .
1 50 ALA 3 76 24 17 70.8 0.9 .
1 51 LYS 7 79 31 14 45.2 -0.5 .
1 52 ARG 7 59 23 12 52.2 -0.1 .
1 53 LYS 7 50 25 12 48.0 -0.3 .
1 54 MET 6 126 49 28 57.1 0.1 .
1 55 GLU 5 53 15 10 66.7 0.6 .
1 56 ALA 3 57 15 10 66.7 0.6 .
1 57 GLY 3 54 7 6 85.7 1.7 >sigma
1 58 GLU 5 80 25 15 60.0 0.3 .
1 59 ARG 7 112 26 20 76.9 1.2 >sigma
1 60 LEU 7 162 68 42 61.8 0.4 .
1 61 GLY 3 49 18 10 55.6 0.1 .
1 62 PRO 5 55 7 4 57.1 0.1 .
1 63 CYS 4 73 27 15 55.6 0.1 .
1 64 VAL 5 29 26 7 26.9 -1.5 >sigma
1 65 VAL 5 14 10 4 40.0 -0.8 .
1 66 VAL 5 7 10 4 40.0 -0.8 .
1 67 PRO 5 7 7 2 28.6 -1.4 >sigma
1 68 ARG 7 17 7 4 57.1 0.1 .
1 69 ALA 3 8 8 4 50.0 -0.2 .
1 70 ALA 3 2 6 2 33.3 -1.1 >sigma
1 71 ALA 3 4 7 2 28.6 -1.4 >sigma
1 72 LYS 7 38 10 4 40.0 -0.8 .
1 73 GLU 5 20 10 6 60.0 0.3 .
1 74 THR 4 21 9 6 66.7 0.6 .
1 75 ASP 4 27 8 5 62.5 0.4 .
1 76 PHE 7 30 8 5 62.5 0.4 .
1 77 GLY 3 42 8 5 62.5 0.4 .
1 78 TRP 10 127 20 12 60.0 0.3 .
1 79 GLU 5 50 11 8 72.7 1.0 .
1 80 GLN 7 36 14 7 50.0 -0.2 .
1 81 ILE 6 59 20 9 45.0 -0.5 .
1 82 LEU 7 19 13 5 38.5 -0.9 .
1 83 THR 4 17 7 4 57.1 0.1 .
1 84 ASP 4 19 6 5 83.3 1.5 >sigma
1 85 VAL 5 13 5 3 60.0 0.3 .
1 86 GLU 5 14 9 6 66.7 0.6 .
1 87 VAL 5 10 9 8 88.9 1.8 >sigma
1 88 SER 4 11 11 5 45.5 -0.5 .
1 89 PRO 5 5 6 1 16.7 -2.0 >sigma
1 90 GLN 7 35 5 3 60.0 0.3 .
1 91 GLU 5 15 9 6 66.7 0.6 .
1 92 GLY 3 13 10 8 80.0 1.4 >sigma
1 93 CYS 4 30 6 4 66.7 0.6 .
1 94 ILE 6 25 11 6 54.5 0.0 .
1 95 THR 4 7 9 3 33.3 -1.1 >sigma
1 96 LYS 7 19 9 4 44.4 -0.5 .
1 97 ILE 6 18 15 8 53.3 -0.1 .
1 98 SER 4 17 6 5 83.3 1.5 >sigma
1 99 GLU 5 24 7 5 71.4 0.9 .
1 100 ASP 4 18 4 4 100.0 2.4 >sigma
1 101 LEU 7 43 11 8 72.7 1.0 .
1 102 GLY 3 16 5 4 80.0 1.4 >sigma
1 103 SER 4 19 8 5 62.5 0.4 .
1 104 GLU 5 22 17 8 47.1 -0.4 .
1 105 LYS 7 31 19 7 36.8 -0.9 .
1 106 PHE 7 35 14 6 42.9 -0.6 .
1 107 CYS 4 16 6 3 50.0 -0.2 .
1 108 VAL 5 12 8 4 50.0 -0.2 .
1 109 ASP 4 11 7 4 57.1 0.1 .
1 110 ALA 3 22 11 4 36.4 -1.0 .
1 111 ASN 6 52 12 9 75.0 1.1 >sigma
1 112 GLN 7 39 12 6 50.0 -0.2 .
1 113 ALA 3 11 8 5 62.5 0.4 .
1 114 GLY 3 18 6 3 50.0 -0.2 .
1 115 ALA 3 15 10 6 60.0 0.3 .
1 116 GLY 3 28 18 13 72.2 0.9 .
1 117 SER 4 38 17 7 41.2 -0.7 .
1 118 TRP 10 172 78 43 55.1 0.0 .
1 119 LEU 7 128 60 38 63.3 0.5 .
1 120 LYS 7 65 23 17 73.9 1.0 >sigma
1 121 TYR 6 117 49 29 59.2 0.2 .
1 122 ILE 6 167 63 34 54.0 -0.0 .
1 123 ARG 7 38 18 7 38.9 -0.8 .
1 124 VAL 5 59 32 11 34.4 -1.1 >sigma
1 125 ALA 3 64 33 19 57.6 0.2 .
1 126 CYS 4 44 12 8 66.7 0.6 .
1 127 SER 4 34 16 7 43.8 -0.6 .
1 128 CYS 4 40 11 3 27.3 -1.4 >sigma
1 129 ASP 4 16 11 6 54.5 0.0 .
1 130 ASP 4 54 20 13 65.0 0.6 .
1 131 GLN 7 132 20 15 75.0 1.1 >sigma
1 132 ASN 6 108 46 26 56.5 0.1 .
1 133 LEU 7 90 67 22 32.8 -1.2 >sigma
1 134 THR 4 82 24 15 62.5 0.4 .
1 135 MET 6 104 34 15 44.1 -0.6 .
1 136 CYS 4 66 19 12 63.2 0.5 .
1 137 GLN 7 97 22 17 77.3 1.2 >sigma
1 138 ILE 6 101 26 23 88.5 1.8 >sigma
1 139 SER 4 21 10 8 80.0 1.4 >sigma
1 140 GLU 5 30 10 8 80.0 1.4 >sigma
1 141 GLN 7 115 24 15 62.5 0.4 .
1 142 ILE 6 138 39 22 56.4 0.1 .
1 143 TYR 6 135 33 28 84.8 1.6 >sigma
1 144 TYR 6 135 62 34 54.8 0.0 .
1 145 LYS 7 111 34 20 58.8 0.2 .
1 146 VAL 5 112 45 20 44.4 -0.5 .
1 147 ILE 6 124 43 22 51.2 -0.2 .
1 148 LYS 7 105 36 22 61.1 0.4 .
1 149 ASP 4 65 17 13 76.5 1.2 >sigma
1 150 ILE 6 104 54 25 46.3 -0.4 .
1 151 GLU 5 66 16 10 62.5 0.4 .
1 152 PRO 5 49 24 12 50.0 -0.2 .
1 153 GLY 3 34 11 8 72.7 1.0 .
1 154 GLU 5 91 22 14 63.6 0.5 .
1 155 GLU 5 89 31 14 45.2 -0.5 .
1 156 LEU 7 97 51 22 43.1 -0.6 .
1 157 LEU 7 152 77 28 36.4 -1.0 .
1 158 VAL 5 66 44 18 40.9 -0.7 .
1 159 HIS 6 108 23 9 39.1 -0.8 .
1 160 VAL 5 35 14 5 35.7 -1.0 .
1 161 LYS 7 25 9 5 55.6 0.1 .
1 162 GLU 5 20 9 6 66.7 0.6 .
1 163 GLY 3 17 16 7 43.8 -0.6 .
1 164 VAL 5 33 19 10 52.6 -0.1 .
1 165 TYR 6 34 16 9 56.3 0.1 .
1 166 PRO 5 24 19 11 57.9 0.2 .
1 167 LEU 7 21 21 8 38.1 -0.9 .
1 168 GLY 3 12 7 5 71.4 0.9 .
1 169 THR 4 19 6 5 83.3 1.5 >sigma
1 170 VAL 5 15 11 3 27.3 -1.4 >sigma
1 171 PRO 5 4 9 1 11.1 -2.3 >sigma
1 172 PRO 5 8 6 2 33.3 -1.1 >sigma
1 173 GLY 3 9 6 5 83.3 1.5 >sigma
1 174 LEU 7 18 9 8 88.9 1.8 >sigma
1 175 ASP 4 16 7 7 100.0 2.4 >sigma
1 176 GLU 5 11 7 7 100.0 2.4 >sigma
stop_
save_
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