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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581244 |
2msn   |
25127 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2msn
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 208
_NOE_completeness_stats.Total_atom_count 3302
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1150
_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 53.7
_NOE_completeness_stats.Constraint_unexpanded_count 3830
_NOE_completeness_stats.Constraint_count 3830
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3214
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 817
_NOE_completeness_stats.Constraint_surplus_count 75
_NOE_completeness_stats.Constraint_observed_count 2938
_NOE_completeness_stats.Constraint_expected_count 3149
_NOE_completeness_stats.Constraint_matched_count 1692
_NOE_completeness_stats.Constraint_unmatched_count 1246
_NOE_completeness_stats.Constraint_exp_nonobs_count 1457
_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 986 929 581 62.5 0.8 .
medium-range 872 766 429 56.0 0.1 .
long-range 1080 1454 682 46.9 -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 6 5 0 1 2 0 2 0 0 0 . 0 83.3 83.3
shell 2.00 2.50 283 238 1 32 101 49 35 15 5 0 . 0 84.1 84.1
shell 2.50 3.00 644 458 0 25 158 156 70 27 16 6 . 0 71.1 75.1
shell 3.00 3.50 837 446 0 7 60 139 114 73 42 11 . 0 53.3 64.8
shell 3.50 4.00 1379 545 0 1 8 98 180 140 89 29 . 0 39.5 53.7
shell 4.00 4.50 2091 608 0 0 0 15 142 231 152 68 . 0 29.1 43.9
shell 4.50 5.00 2830 421 0 0 0 5 15 123 196 82 . 0 14.9 33.7
shell 5.00 5.50 3466 184 0 0 0 0 3 12 93 76 . 0 5.3 25.2
shell 5.50 6.00 3974 28 0 0 0 0 0 0 13 15 . 0 0.7 18.9
shell 6.00 6.50 4333 5 0 0 0 0 0 1 1 3 . 0 0.1 14.8
shell 6.50 7.00 4809 0 0 0 0 0 0 0 0 0 . 0 0.0 11.9
shell 7.00 7.50 5170 0 0 0 0 0 0 0 0 0 . 0 0.0 9.9
shell 7.50 8.00 5675 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3
shell 8.00 8.50 6364 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0
shell 8.50 9.00 6763 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0
sums . . 48624 2938 1 66 329 462 561 622 607 290 . 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 3 2 0 0.0 -3.1 >sigma
1 2 HIS 6 4 5 2 40.0 -0.8 .
1 3 MET 6 31 31 21 67.7 0.8 .
1 4 GLN 7 8 8 4 50.0 -0.2 .
1 5 LYS 7 11 14 4 28.6 -1.5 >sigma
1 6 THR 4 45 29 26 89.7 2.1 >sigma
1 7 ALA 3 40 29 22 75.9 1.3 >sigma
1 8 PHE 7 62 66 39 59.1 0.3 .
1 9 ILE 6 48 51 30 58.8 0.3 .
1 10 TRP 10 84 74 53 71.6 1.0 >sigma
1 11 ASP 4 9 20 6 30.0 -1.4 >sigma
1 12 LEU 7 7 50 4 8.0 -2.7 >sigma
1 13 ASP 4 1 8 0 0.0 -3.1 >sigma
1 14 GLY 3 6 12 3 25.0 -1.7 >sigma
1 15 THR 4 24 26 13 50.0 -0.2 .
1 16 LEU 7 40 40 18 45.0 -0.5 .
1 17 LEU 7 25 40 10 25.0 -1.7 >sigma
1 18 ASP 4 28 24 16 66.7 0.7 .
1 19 SER 4 20 22 9 40.9 -0.8 .
1 20 TYR 6 31 29 21 72.4 1.1 >sigma
1 21 GLU 5 13 13 9 69.2 0.9 .
1 22 ALA 3 21 21 12 57.1 0.2 .
1 23 ILE 6 28 29 16 55.2 0.1 .
1 24 LEU 7 39 52 20 38.5 -0.9 .
1 25 SER 4 23 16 13 81.3 1.6 >sigma
1 26 GLY 3 10 20 5 25.0 -1.7 >sigma
1 27 ILE 6 45 54 28 51.9 -0.1 .
1 28 GLU 5 32 28 21 75.0 1.2 >sigma
1 29 GLU 5 12 18 9 50.0 -0.2 .
1 30 THR 4 28 36 21 58.3 0.3 .
1 31 PHE 7 65 63 42 66.7 0.7 .
1 32 ALA 3 25 16 11 68.8 0.9 .
1 33 GLN 7 31 29 17 58.6 0.3 .
1 34 PHE 7 57 55 38 69.1 0.9 .
1 35 SER 4 18 9 7 77.8 1.4 >sigma
1 36 ILE 6 60 51 37 72.5 1.1 >sigma
1 37 PRO 5 14 9 6 66.7 0.7 .
1 38 TYR 6 56 46 35 76.1 1.3 >sigma
1 39 ASP 4 24 20 13 65.0 0.6 .
1 40 LYS 7 35 35 21 60.0 0.3 .
1 41 GLU 5 15 20 11 55.0 0.1 .
1 42 LYS 7 20 25 10 40.0 -0.8 .
1 43 VAL 5 38 48 22 45.8 -0.5 .
1 44 ARG 7 30 37 18 48.6 -0.3 .
1 45 GLU 5 21 20 12 60.0 0.3 .
1 46 PHE 7 57 62 41 66.1 0.7 .
1 47 ILE 6 42 53 23 43.4 -0.6 .
1 48 PHE 7 23 20 10 50.0 -0.2 .
1 49 LYS 7 29 27 20 74.1 1.2 >sigma
1 50 TYR 6 33 33 22 66.7 0.7 .
1 51 SER 4 14 18 8 44.4 -0.6 .
1 52 VAL 5 25 29 9 31.0 -1.3 >sigma
1 53 GLN 7 19 24 10 41.7 -0.7 .
1 54 ASP 4 25 28 15 53.6 -0.0 .
1 55 LEU 7 48 59 34 57.6 0.2 .
1 56 LEU 7 28 51 17 33.3 -1.2 >sigma
1 57 VAL 5 30 35 18 51.4 -0.1 .
1 58 ARG 7 22 27 14 51.9 -0.1 .
1 59 VAL 5 36 38 19 50.0 -0.2 .
1 60 ALA 3 33 39 21 53.8 -0.0 .
1 61 GLU 5 19 18 11 61.1 0.4 .
1 62 ASP 4 16 13 9 69.2 0.9 .
1 63 ARG 7 35 40 19 47.5 -0.4 .
1 64 ASN 6 14 9 4 44.4 -0.6 .
1 65 LEU 7 49 49 27 55.1 0.1 .
1 66 ASP 4 22 21 13 61.9 0.5 .
1 67 VAL 5 34 44 16 36.4 -1.0 >sigma
1 68 GLU 5 22 24 15 62.5 0.5 .
1 69 VAL 5 40 31 20 64.5 0.6 .
1 70 LEU 7 52 61 24 39.3 -0.8 .
1 71 ASN 6 23 24 12 50.0 -0.2 .
1 72 GLN 7 24 20 11 55.0 0.1 .
1 73 VAL 5 46 41 26 63.4 0.5 .
1 74 ARG 7 20 34 15 44.1 -0.6 .
1 75 ALA 3 17 14 10 71.4 1.0 >sigma
1 76 GLN 7 22 19 11 57.9 0.2 .
1 77 SER 4 18 18 8 44.4 -0.6 .
1 78 LEU 7 30 25 15 60.0 0.3 .
1 79 ALA 3 18 21 11 52.4 -0.1 .
1 80 GLU 5 19 20 14 70.0 0.9 .
1 81 LYS 7 25 22 11 50.0 -0.2 .
1 82 ASN 6 31 21 13 61.9 0.5 .
1 83 ALA 3 24 13 10 76.9 1.3 >sigma
1 84 GLN 7 17 14 9 64.3 0.6 .
1 85 VAL 5 17 42 9 21.4 -1.9 >sigma
1 86 VAL 5 30 27 18 66.7 0.7 .
1 87 LEU 7 26 39 13 33.3 -1.2 >sigma
1 88 MET 6 24 32 15 46.9 -0.4 .
1 89 PRO 5 12 10 7 70.0 0.9 .
1 90 GLY 3 11 7 4 57.1 0.2 .
1 91 ALA 3 18 33 12 36.4 -1.0 >sigma
1 92 ARG 7 34 32 17 53.1 -0.0 .
1 93 GLU 5 15 12 8 66.7 0.7 .
1 94 VAL 5 38 51 23 45.1 -0.5 .
1 95 LEU 7 45 58 24 41.4 -0.7 .
1 96 ALA 3 35 20 18 90.0 2.1 >sigma
1 97 TRP 10 55 48 35 72.9 1.1 >sigma
1 98 ALA 3 41 33 24 72.7 1.1 >sigma
1 99 ASP 4 28 27 18 66.7 0.7 .
1 100 GLU 5 21 13 8 61.5 0.4 .
1 101 SER 4 26 26 13 50.0 -0.2 .
1 102 GLY 3 10 9 4 44.4 -0.6 .
1 103 ILE 6 67 59 46 78.0 1.4 >sigma
1 104 GLN 7 41 34 18 52.9 -0.1 .
1 105 GLN 7 41 50 30 60.0 0.3 .
1 106 PHE 7 59 69 44 63.8 0.6 .
1 107 ILE 6 55 67 42 62.7 0.5 .
1 108 TYR 6 38 32 22 68.8 0.9 .
1 109 THR 4 25 32 14 43.8 -0.6 .
1 110 HIS 6 0 10 0 0.0 -3.1 >sigma
1 111 LYS 7 20 30 14 46.7 -0.4 .
1 112 GLY 3 17 15 9 60.0 0.3 .
1 113 ASN 6 20 22 11 50.0 -0.2 .
1 114 ASN 6 22 17 11 64.7 0.6 .
1 115 ALA 3 33 34 19 55.9 0.1 .
1 116 PHE 7 31 38 18 47.4 -0.4 .
1 117 THR 4 32 22 15 68.2 0.8 .
1 118 ILE 6 46 51 23 45.1 -0.5 .
1 119 LEU 7 41 61 25 41.0 -0.8 .
1 120 LYS 7 21 37 15 40.5 -0.8 .
1 121 ASP 4 27 16 12 75.0 1.2 >sigma
1 122 LEU 7 34 47 16 34.0 -1.2 >sigma
1 123 GLY 3 15 13 7 53.8 -0.0 .
1 124 VAL 5 34 55 20 36.4 -1.0 >sigma
1 125 GLU 5 26 38 15 39.5 -0.8 .
1 126 SER 4 13 12 6 50.0 -0.2 .
1 127 TYR 6 46 57 30 52.6 -0.1 .
1 128 PHE 7 42 65 27 41.5 -0.7 .
1 129 THR 4 25 21 14 66.7 0.7 .
1 130 GLU 5 25 24 17 70.8 1.0 .
1 131 ILE 6 47 52 30 57.7 0.2 .
1 132 LEU 7 49 53 32 60.4 0.4 .
1 133 THR 4 35 30 16 53.3 -0.0 .
1 134 SER 4 10 17 6 35.3 -1.1 >sigma
1 135 GLN 7 21 20 9 45.0 -0.5 .
1 136 SER 4 17 22 7 31.8 -1.3 >sigma
1 137 GLY 3 9 7 2 28.6 -1.5 >sigma
1 138 PHE 7 35 45 26 57.8 0.2 .
1 139 VAL 5 20 26 16 61.5 0.4 .
1 140 ARG 7 5 9 3 33.3 -1.2 >sigma
1 141 LYS 7 0 18 0 0.0 -3.1 >sigma
1 142 PRO 5 16 29 8 27.6 -1.5 >sigma
1 143 SER 4 9 20 4 20.0 -2.0 >sigma
1 144 PRO 5 23 32 18 56.3 0.1 .
1 145 GLU 5 28 28 16 57.1 0.2 .
1 146 ALA 3 28 28 16 57.1 0.2 .
1 147 ALA 3 29 26 13 50.0 -0.2 .
1 148 THR 4 26 20 13 65.0 0.6 .
1 149 TYR 6 36 43 24 55.8 0.1 .
1 150 LEU 7 43 50 27 54.0 0.0 .
1 151 LEU 7 50 41 19 46.3 -0.4 .
1 152 ASP 4 24 17 13 76.5 1.3 >sigma
1 153 LYS 7 19 20 10 50.0 -0.2 .
1 154 TYR 6 22 24 9 37.5 -1.0 .
1 155 GLN 7 21 9 7 77.8 1.4 >sigma
1 156 LEU 7 39 47 18 38.3 -0.9 .
1 157 ASN 6 33 20 13 65.0 0.6 .
1 158 SER 4 24 20 14 70.0 0.9 .
1 159 ASP 4 26 19 15 78.9 1.4 >sigma
1 160 ASN 6 32 21 16 76.2 1.3 >sigma
1 161 THR 4 39 32 20 62.5 0.5 .
1 162 TYR 6 38 46 23 50.0 -0.2 .
1 163 TYR 6 34 45 20 44.4 -0.6 .
1 164 ILE 6 57 56 38 67.9 0.8 .
1 165 GLY 3 9 16 5 31.3 -1.3 >sigma
1 166 ASP 4 14 17 9 52.9 -0.1 .
1 167 ARG 7 13 24 6 25.0 -1.7 >sigma
1 168 THR 4 17 22 13 59.1 0.3 .
1 169 LEU 7 21 35 12 34.3 -1.1 >sigma
1 170 ASP 4 19 25 11 44.0 -0.6 .
1 171 VAL 5 32 44 19 43.2 -0.6 .
1 172 GLU 5 15 26 11 42.3 -0.7 .
1 173 PHE 7 16 42 9 21.4 -1.9 >sigma
1 174 ALA 3 25 32 17 53.1 -0.0 .
1 175 GLN 7 26 25 16 64.0 0.6 .
1 176 ASN 6 31 25 20 80.0 1.5 >sigma
1 177 SER 4 24 26 13 50.0 -0.2 .
1 178 GLY 3 12 11 4 36.4 -1.0 >sigma
1 179 ILE 6 44 49 27 55.1 0.1 .
1 180 GLN 7 27 29 16 55.2 0.1 .
1 181 SER 4 22 26 12 46.2 -0.5 .
1 182 ILE 6 55 62 34 54.8 0.1 .
1 183 ASN 6 32 33 19 57.6 0.2 .
1 184 PHE 7 47 43 28 65.1 0.6 .
1 185 LEU 7 31 27 17 63.0 0.5 .
1 186 GLU 5 27 21 15 71.4 1.0 >sigma
1 187 SER 4 18 19 11 57.9 0.2 .
1 188 THR 4 6 6 3 50.0 -0.2 .
1 189 TYR 6 26 40 17 42.5 -0.7 .
1 190 GLU 5 11 12 7 58.3 0.3 .
1 191 GLY 3 5 13 1 7.7 -2.7 >sigma
1 192 ASN 6 28 29 11 37.9 -0.9 .
1 193 HIS 6 40 32 24 75.0 1.2 >sigma
1 194 ARG 7 32 27 19 70.4 1.0 .
1 195 ILE 6 53 55 29 52.7 -0.1 .
1 196 GLN 7 21 22 15 68.2 0.8 .
1 197 ALA 3 33 25 20 80.0 1.5 >sigma
1 198 LEU 7 42 45 17 37.8 -0.9 .
1 199 ALA 3 20 15 9 60.0 0.3 .
1 200 ASP 4 30 31 20 64.5 0.6 .
1 201 ILE 6 59 66 38 57.6 0.2 .
1 202 SER 4 25 21 16 76.2 1.3 >sigma
1 203 ARG 7 24 16 12 75.0 1.2 >sigma
1 204 ILE 6 44 43 26 60.5 0.4 .
1 205 PHE 7 47 48 33 68.8 0.9 .
1 206 GLU 5 22 15 13 86.7 1.9 >sigma
1 207 THR 4 11 7 6 85.7 1.8 >sigma
1 208 LYS 7 6 3 3 100.0 2.7 >sigma
stop_
save_
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