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 |
|
|
591407 |
2mx1   |
25381 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mx1
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 189
_NOE_completeness_stats.Total_atom_count 2906
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1012
_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 33.3
_NOE_completeness_stats.Constraint_unexpanded_count 1940
_NOE_completeness_stats.Constraint_count 1940
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2504
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 99
_NOE_completeness_stats.Constraint_intraresidue_count 362
_NOE_completeness_stats.Constraint_surplus_count 35
_NOE_completeness_stats.Constraint_observed_count 1444
_NOE_completeness_stats.Constraint_expected_count 2472
_NOE_completeness_stats.Constraint_matched_count 822
_NOE_completeness_stats.Constraint_unmatched_count 622
_NOE_completeness_stats.Constraint_exp_nonobs_count 1650
_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 639 982 407 41.4 0.9 .
medium-range 431 637 213 33.4 0.1 .
long-range 374 853 202 23.7 -0.9 .
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 43 30 0 2 9 6 7 4 1 1 . 0 69.8 69.8
shell 2.00 2.50 337 157 0 8 52 56 31 7 3 0 . 0 46.6 49.2
shell 2.50 3.00 410 156 0 6 31 61 36 15 5 2 . 0 38.0 43.4
shell 3.00 3.50 623 208 0 0 18 54 80 37 13 6 . 0 33.4 39.0
shell 3.50 4.00 1059 271 0 0 2 52 103 80 23 11 . 0 25.6 33.3
shell 4.00 4.50 1581 297 0 0 0 4 102 113 62 16 . 0 18.8 27.6
shell 4.50 5.00 2271 190 0 0 0 0 9 97 59 25 . 0 8.4 20.7
shell 5.00 5.50 2671 116 0 0 0 0 0 5 54 57 . 0 4.3 15.8
shell 5.50 6.00 3061 19 0 0 0 0 0 0 2 17 . 0 0.6 12.0
shell 6.00 6.50 3331 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4
shell 6.50 7.00 3776 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5
shell 7.00 7.50 4184 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2
shell 7.50 8.00 4565 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 8.00 8.50 4955 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.50 9.00 5449 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8
sums . . 38316 1444 0 16 112 233 368 358 222 135 . 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 ASN 6 0 3 0 0.0 -2.2 >sigma
1 2 ASN 6 0 8 0 0.0 -2.2 >sigma
1 3 ASN 6 2 15 1 6.7 -1.8 >sigma
1 4 LEU 7 2 23 1 4.3 -1.9 >sigma
1 5 GLN 7 1 18 1 5.6 -1.8 >sigma
1 6 ARG 7 1 21 1 4.8 -1.9 >sigma
1 7 ASP 4 2 15 2 13.3 -1.3 >sigma
1 8 ALA 3 7 28 4 14.3 -1.3 >sigma
1 9 ILE 6 10 30 7 23.3 -0.7 .
1 10 ALA 3 14 22 6 27.3 -0.4 .
1 11 ALA 3 7 28 5 17.9 -1.0 >sigma
1 12 ALA 3 5 26 4 15.4 -1.2 >sigma
1 13 ILE 6 16 31 8 25.8 -0.5 .
1 14 ASP 4 20 23 12 52.2 1.3 >sigma
1 15 VAL 5 37 51 19 37.3 0.3 .
1 16 LEU 7 20 28 8 28.6 -0.3 .
1 17 ASN 6 20 20 10 50.0 1.1 >sigma
1 18 GLU 5 24 26 12 46.2 0.9 .
1 19 GLU 5 17 20 9 45.0 0.8 .
1 20 ARG 7 20 32 9 28.1 -0.3 .
1 21 VAL 5 22 49 13 26.5 -0.4 .
1 22 ILE 6 27 53 12 22.6 -0.7 .
1 23 ALA 3 30 27 15 55.6 1.5 >sigma
1 24 TYR 6 10 43 6 14.0 -1.3 >sigma
1 25 PRO 5 6 29 4 13.8 -1.3 >sigma
1 26 THR 4 14 21 8 38.1 0.3 .
1 27 GLU 5 4 8 3 37.5 0.3 .
1 28 ALA 3 6 13 4 30.8 -0.2 .
1 29 VAL 5 13 13 5 38.5 0.4 .
1 30 PHE 7 8 19 3 15.8 -1.2 >sigma
1 31 GLY 3 11 18 3 16.7 -1.1 >sigma
1 32 VAL 5 28 41 13 31.7 -0.1 .
1 33 GLY 3 24 30 13 43.3 0.7 .
1 34 CYS 4 18 31 11 35.5 0.2 .
1 35 ASP 4 2 15 1 6.7 -1.8 >sigma
1 36 PRO 5 13 37 10 27.0 -0.4 .
1 37 ASP 4 6 7 4 57.1 1.6 >sigma
1 38 SER 4 12 17 9 52.9 1.3 >sigma
1 39 GLU 5 11 18 8 44.4 0.8 .
1 40 THR 4 20 30 13 43.3 0.7 .
1 41 ALA 3 17 24 11 45.8 0.9 .
1 42 VAL 5 16 35 10 28.6 -0.3 .
1 43 MET 6 11 24 6 25.0 -0.5 .
1 44 ARG 7 20 41 12 29.3 -0.3 .
1 45 LEU 7 21 44 11 25.0 -0.5 .
1 46 LEU 7 20 38 11 28.9 -0.3 .
1 47 GLU 5 19 23 14 60.9 1.9 >sigma
1 48 LEU 7 27 42 18 42.9 0.7 .
1 49 LYS 7 24 51 16 31.4 -0.1 .
1 50 GLN 7 10 17 7 41.2 0.5 .
1 51 ARG 7 11 20 8 40.0 0.5 .
1 52 PRO 5 22 36 13 36.1 0.2 .
1 53 VAL 5 23 37 15 40.5 0.5 .
1 54 ASP 4 19 29 11 37.9 0.3 .
1 55 LYS 7 11 22 5 22.7 -0.7 .
1 56 GLY 3 15 14 9 64.3 2.1 >sigma
1 57 LEU 7 16 42 11 26.2 -0.5 .
1 58 ILE 6 23 39 13 33.3 0.0 .
1 59 LEU 7 40 47 18 38.3 0.3 .
1 60 ILE 6 42 54 18 33.3 0.0 .
1 61 ALA 3 40 41 24 58.5 1.7 >sigma
1 62 ALA 3 34 30 19 63.3 2.0 >sigma
1 63 ASN 6 17 29 5 17.2 -1.1 >sigma
1 64 TYR 6 16 28 6 21.4 -0.8 .
1 65 GLU 5 14 21 8 38.1 0.3 .
1 66 GLN 7 25 51 16 31.4 -0.1 .
1 67 LEU 7 32 45 11 24.4 -0.6 .
1 68 LYS 7 10 27 5 18.5 -1.0 .
1 69 PRO 5 12 23 9 39.1 0.4 .
1 70 TYR 6 14 32 11 34.4 0.1 .
1 71 ILE 6 26 41 13 31.7 -0.1 .
1 72 ASP 4 12 17 7 41.2 0.5 .
1 73 ASP 4 9 13 5 38.5 0.4 .
1 74 THR 4 15 22 11 50.0 1.1 >sigma
1 75 MET 6 13 24 8 33.3 0.0 .
1 76 LEU 7 17 42 13 31.0 -0.1 .
1 77 THR 4 18 24 11 45.8 0.9 .
1 78 ASP 4 11 11 5 45.5 0.8 .
1 79 VAL 5 13 23 9 39.1 0.4 .
1 80 GLN 7 27 43 18 41.9 0.6 .
1 81 ARG 7 32 49 14 28.6 -0.3 .
1 82 GLU 5 27 25 12 48.0 1.0 >sigma
1 83 THR 4 32 28 17 60.7 1.9 >sigma
1 84 ILE 6 29 32 13 40.6 0.5 .
1 85 PHE 7 16 21 12 57.1 1.6 >sigma
1 86 SER 4 14 15 7 46.7 0.9 .
1 87 ARG 7 11 17 6 35.3 0.1 .
1 88 TRP 10 3 16 0 0.0 -2.2 >sigma
1 89 PRO 5 9 18 6 33.3 0.0 .
1 90 GLY 3 3 12 2 16.7 -1.1 >sigma
1 91 PRO 5 3 15 2 13.3 -1.3 >sigma
1 92 VAL 5 13 32 7 21.9 -0.8 .
1 93 THR 4 30 40 18 45.0 0.8 .
1 94 PHE 7 20 40 10 25.0 -0.5 .
1 95 VAL 5 27 44 14 31.8 -0.1 .
1 96 PHE 7 18 35 5 14.3 -1.3 >sigma
1 97 PRO 5 3 21 0 0.0 -2.2 >sigma
1 98 ALA 3 18 18 8 44.4 0.8 .
1 99 PRO 5 5 12 2 16.7 -1.1 >sigma
1 100 ALA 3 3 8 2 25.0 -0.5 .
1 101 THR 4 2 9 2 22.2 -0.7 .
1 102 THR 4 5 9 4 44.4 0.8 .
1 103 PRO 5 6 20 5 25.0 -0.5 .
1 104 ARG 7 15 23 9 39.1 0.4 .
1 105 TRP 10 11 23 7 30.4 -0.2 .
1 106 LEU 7 16 37 13 35.1 0.1 .
1 107 THR 4 22 29 12 41.4 0.6 .
1 108 GLY 3 14 17 9 52.9 1.3 >sigma
1 109 ARG 7 10 26 7 26.9 -0.4 .
1 110 PHE 7 10 18 7 38.9 0.4 .
1 111 ASP 4 7 9 4 44.4 0.8 .
1 112 SER 4 26 21 12 57.1 1.6 >sigma
1 113 LEU 7 17 31 7 22.6 -0.7 .
1 114 ALA 3 17 30 8 26.7 -0.4 .
1 115 VAL 5 36 45 23 51.1 1.2 >sigma
1 116 ARG 7 15 40 10 25.0 -0.5 .
1 117 VAL 5 23 36 13 36.1 0.2 .
1 118 THR 4 23 32 17 53.1 1.3 >sigma
1 119 ASP 4 15 15 11 73.3 2.7 >sigma
1 120 HIS 6 7 12 3 25.0 -0.5 .
1 121 PRO 5 22 32 15 46.9 0.9 .
1 122 LEU 7 9 31 3 9.7 -1.6 >sigma
1 123 VAL 5 48 55 26 47.3 1.0 .
1 124 VAL 5 33 41 19 46.3 0.9 .
1 125 ALA 3 16 26 7 26.9 -0.4 .
1 126 LEU 7 14 55 5 9.1 -1.6 >sigma
1 127 CYS 4 37 29 18 62.1 1.9 >sigma
1 128 GLN 7 25 33 16 48.5 1.0 >sigma
1 129 ALA 3 18 32 14 43.8 0.7 .
1 130 TYR 6 11 39 9 23.1 -0.7 .
1 131 GLY 3 6 13 5 38.5 0.4 .
1 132 LYS 7 8 27 7 25.9 -0.5 .
1 133 PRO 5 21 43 15 34.9 0.1 .
1 134 LEU 7 24 58 13 22.4 -0.7 .
1 135 VAL 5 39 49 22 44.9 0.8 .
1 136 SER 4 27 21 9 42.9 0.7 .
1 137 THR 4 13 27 6 22.2 -0.7 .
1 138 SER 4 5 14 1 7.1 -1.7 >sigma
1 139 ALA 3 9 24 3 12.5 -1.4 >sigma
1 140 ASN 6 14 17 6 35.3 0.1 .
1 141 LEU 7 10 35 6 17.1 -1.1 >sigma
1 142 SER 4 10 19 7 36.8 0.3 .
1 143 GLY 3 6 11 4 36.4 0.2 .
1 144 LEU 7 8 29 3 10.3 -1.5 >sigma
1 145 PRO 5 0 8 0 0.0 -2.2 >sigma
1 146 PRO 5 7 16 5 31.3 -0.1 .
1 147 CYS 4 12 19 7 36.8 0.3 .
1 148 ARG 7 9 24 6 25.0 -0.5 .
1 149 THR 4 24 28 12 42.9 0.7 .
1 150 VAL 5 27 43 13 30.2 -0.2 .
1 151 ASP 4 12 19 8 42.1 0.6 .
1 152 GLU 5 21 37 16 43.2 0.7 .
1 153 VAL 5 42 48 22 45.8 0.9 .
1 154 ARG 7 20 45 15 33.3 0.0 .
1 155 ALA 3 9 17 6 35.3 0.1 .
1 156 GLN 7 11 20 5 25.0 -0.5 .
1 157 PHE 7 12 21 8 38.1 0.3 .
1 158 GLY 3 11 16 6 37.5 0.3 .
1 159 ALA 3 16 35 12 34.3 0.1 .
1 160 ALA 3 8 23 6 26.1 -0.5 .
1 161 PHE 7 11 20 9 45.0 0.8 .
1 162 PRO 5 9 26 7 26.9 -0.4 .
1 163 VAL 5 30 53 23 43.4 0.7 .
1 164 VAL 5 12 35 8 22.9 -0.7 .
1 165 PRO 5 14 26 10 38.5 0.4 .
1 166 GLY 3 9 7 3 42.9 0.7 .
1 167 GLU 5 11 10 5 50.0 1.1 >sigma
1 168 THR 4 11 11 5 45.5 0.8 .
1 169 GLY 3 3 6 3 50.0 1.1 >sigma
1 170 GLY 3 8 8 2 25.0 -0.5 .
1 171 ARG 7 5 8 0 0.0 -2.2 >sigma
1 172 LEU 7 3 10 2 20.0 -0.9 .
1 173 ASN 6 2 10 2 20.0 -0.9 .
1 174 PRO 5 0 8 0 0.0 -2.2 >sigma
1 175 SER 4 4 10 3 30.0 -0.2 .
1 176 GLU 5 8 15 5 33.3 0.0 .
1 177 ILE 6 12 33 7 21.2 -0.8 .
1 178 ARG 7 11 28 5 17.9 -1.0 >sigma
1 179 ASP 4 12 21 8 38.1 0.3 .
1 180 ALA 3 23 32 13 40.6 0.5 .
1 181 LEU 7 18 29 9 31.0 -0.1 .
1 182 THR 4 25 20 13 65.0 2.1 >sigma
1 183 GLY 3 13 16 7 43.8 0.7 .
1 184 GLU 5 14 14 8 57.1 1.6 >sigma
1 185 LEU 7 14 25 10 40.0 0.5 .
1 186 PHE 7 7 10 5 50.0 1.1 >sigma
1 187 ARG 7 12 23 10 43.5 0.7 .
1 188 GLN 7 5 11 5 45.5 0.8 .
1 189 GLY 3 3 7 3 42.9 0.7 .
stop_
save_
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