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 |
|
|
588439 |
2mtc   |
25156 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mtc
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 166
_NOE_completeness_stats.Total_atom_count 2587
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 893
_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 35.2
_NOE_completeness_stats.Constraint_unexpanded_count 1758
_NOE_completeness_stats.Constraint_count 1758
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2082
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 336
_NOE_completeness_stats.Constraint_surplus_count 92
_NOE_completeness_stats.Constraint_observed_count 1330
_NOE_completeness_stats.Constraint_expected_count 2005
_NOE_completeness_stats.Constraint_matched_count 706
_NOE_completeness_stats.Constraint_unmatched_count 624
_NOE_completeness_stats.Constraint_exp_nonobs_count 1299
_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 451 796 290 36.4 0.4 .
medium-range 399 624 198 31.7 -1.0 >sigma
long-range 480 585 218 37.3 0.6 .
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 4 2 0 0 0 0 2 0 0 0 . 0 50.0 50.0
shell 2.00 2.50 113 62 0 1 11 15 18 11 6 0 . 0 54.9 54.7
shell 2.50 3.00 420 242 0 0 11 42 112 62 14 0 . 1 57.6 57.0
shell 3.00 3.50 521 178 0 0 7 26 57 63 18 3 . 4 34.2 45.7
shell 3.50 4.00 947 222 0 0 2 23 57 85 37 15 . 3 23.4 35.2
shell 4.00 4.50 1329 223 0 0 0 5 44 77 56 30 . 11 16.8 27.9
shell 4.50 5.00 1915 192 0 0 1 1 13 78 56 36 . 7 10.0 21.4
shell 5.00 5.50 2528 117 0 0 0 0 0 8 49 41 . 19 4.6 15.9
shell 5.50 6.00 3024 69 0 0 0 0 0 2 9 33 . 25 2.3 12.1
shell 6.00 6.50 3081 20 0 0 0 0 0 0 0 2 . 18 0.6 9.6
shell 6.50 7.00 3383 3 0 0 0 0 0 0 0 3 . 0 0.1 7.7
shell 7.00 7.50 3594 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
shell 7.50 8.00 3985 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.00 8.50 4314 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 8.50 9.00 4476 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 33634 1330 0 1 32 112 303 386 245 163 . 88 . .
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 4 2 0 0.0 -1.8 >sigma
1 2 LEU 7 28 37 12 32.4 0.0 .
1 3 LYS 7 12 12 3 25.0 -0.4 .
1 4 GLY 3 0 8 0 0.0 -1.8 >sigma
1 5 GLU 5 14 20 7 35.0 0.2 .
1 6 THR 4 26 27 12 44.4 0.7 .
1 7 LYS 7 20 33 13 39.4 0.4 .
1 8 ILE 6 26 40 15 37.5 0.3 .
1 9 ILE 6 21 36 11 30.6 -0.1 .
1 10 LEU 7 17 35 14 40.0 0.4 .
1 11 GLU 5 12 20 9 45.0 0.7 .
1 12 ARG 7 19 29 10 34.5 0.1 .
1 13 SER 4 6 17 4 23.5 -0.5 .
1 14 ALA 3 21 24 12 50.0 1.0 .
1 15 LYS 7 4 18 3 16.7 -0.9 .
1 16 ASP 4 5 16 3 18.8 -0.8 .
1 17 ILE 6 44 52 24 46.2 0.8 .
1 18 THR 4 7 18 6 33.3 0.1 .
1 19 ASP 4 7 15 5 33.3 0.1 .
1 20 GLU 5 8 33 5 15.2 -1.0 .
1 21 ILE 6 29 51 15 29.4 -0.2 .
1 22 ASN 6 9 18 8 44.4 0.7 .
1 23 LYS 7 7 22 5 22.7 -0.5 .
1 24 ILE 6 42 51 22 43.1 0.6 .
1 25 LYS 7 15 34 8 23.5 -0.5 .
1 26 LYS 7 4 15 4 26.7 -0.3 .
1 27 ASP 4 14 17 9 52.9 1.2 >sigma
1 28 ALA 3 38 33 20 60.6 1.6 >sigma
1 29 ALA 3 7 15 6 40.0 0.4 .
1 30 ASP 4 8 14 4 28.6 -0.2 .
1 31 ASN 6 12 14 4 28.6 -0.2 .
1 32 ASN 6 7 10 2 20.0 -0.7 .
1 33 VAL 5 34 28 15 53.6 1.2 >sigma
1 34 ASN 6 15 14 8 57.1 1.4 >sigma
1 35 PHE 7 39 43 20 46.5 0.8 .
1 36 ALA 3 11 18 7 38.9 0.4 .
1 37 ALA 3 25 27 14 51.9 1.1 >sigma
1 38 PHE 7 33 55 21 38.2 0.3 .
1 39 THR 4 12 16 6 37.5 0.3 .
1 40 ASP 4 9 13 6 46.2 0.8 .
1 41 SER 4 4 8 0 0.0 -1.8 >sigma
1 42 GLU 5 8 9 1 11.1 -1.2 >sigma
1 43 THR 4 4 9 1 11.1 -1.2 >sigma
1 44 GLY 3 0 7 0 0.0 -1.8 >sigma
1 45 SER 4 0 7 0 0.0 -1.8 >sigma
1 46 LYS 7 0 9 0 0.0 -1.8 >sigma
1 47 VAL 5 7 13 2 15.4 -0.9 .
1 48 SER 4 13 19 7 36.8 0.3 .
1 49 GLU 5 4 9 0 0.0 -1.8 >sigma
1 50 ASN 6 2 16 1 6.3 -1.5 >sigma
1 51 SER 4 0 14 0 0.0 -1.8 >sigma
1 52 PHE 7 35 44 16 36.4 0.2 .
1 53 ILE 6 45 54 24 44.4 0.7 .
1 54 LEU 7 20 32 9 28.1 -0.2 .
1 55 GLU 5 27 28 16 57.1 1.4 >sigma
1 56 ALA 3 20 29 14 48.3 0.9 .
1 57 LYS 7 3 29 2 6.9 -1.4 >sigma
1 58 VAL 5 30 32 12 37.5 0.3 .
1 59 ARG 7 20 28 12 42.9 0.6 .
1 60 ALA 3 19 28 10 35.7 0.2 .
1 61 THR 4 14 26 10 38.5 0.3 .
1 62 THR 4 4 17 3 17.6 -0.8 .
1 63 VAL 5 32 35 16 45.7 0.8 .
1 64 ALA 3 34 27 18 66.7 1.9 >sigma
1 65 GLU 5 14 27 9 33.3 0.1 .
1 66 LYS 7 10 22 7 31.8 -0.0 .
1 67 PHE 7 23 57 15 26.3 -0.3 .
1 68 VAL 5 38 45 22 48.9 0.9 .
1 69 THR 4 25 20 16 80.0 2.7 >sigma
1 70 ALA 3 17 23 11 47.8 0.9 .
1 71 ILE 6 35 55 19 34.5 0.1 .
1 72 GLU 5 26 21 15 71.4 2.2 >sigma
1 73 GLY 3 8 12 3 25.0 -0.4 .
1 74 GLU 5 6 30 3 10.0 -1.3 >sigma
1 75 ALA 3 25 21 11 52.4 1.1 >sigma
1 76 THR 4 17 17 9 52.9 1.2 >sigma
1 77 LYS 7 7 14 4 28.6 -0.2 .
1 78 LEU 7 14 21 7 33.3 0.1 .
1 79 LYS 7 10 24 8 33.3 0.1 .
1 80 LYS 7 18 45 11 24.4 -0.4 .
1 81 THR 4 17 27 10 37.0 0.3 .
1 82 GLY 3 12 18 7 38.9 0.4 .
1 83 SER 4 2 19 1 5.3 -1.5 >sigma
1 84 SER 4 1 11 0 0.0 -1.8 >sigma
1 85 GLY 3 5 11 0 0.0 -1.8 >sigma
1 86 GLU 5 8 31 3 9.7 -1.3 >sigma
1 87 PHE 7 31 39 17 43.6 0.6 .
1 88 SER 4 11 15 4 26.7 -0.3 .
1 89 ALA 3 15 17 8 47.1 0.8 .
1 90 MET 6 32 44 19 43.2 0.6 .
1 91 TYR 6 41 43 16 37.2 0.3 .
1 92 ASN 6 25 22 16 72.7 2.3 >sigma
1 93 MET 6 17 39 13 33.3 0.1 .
1 94 MET 6 10 45 5 11.1 -1.2 >sigma
1 95 LEU 7 23 29 9 31.0 -0.1 .
1 96 GLU 5 17 19 7 36.8 0.3 .
1 97 VAL 5 28 39 14 35.9 0.2 .
1 98 SER 4 4 23 3 13.0 -1.1 >sigma
1 99 GLY 3 2 12 1 8.3 -1.3 >sigma
1 100 PRO 5 17 31 9 29.0 -0.2 .
1 101 LEU 7 4 39 2 5.1 -1.5 >sigma
1 102 GLU 5 8 18 5 27.8 -0.3 .
1 103 GLU 5 11 23 9 39.1 0.4 .
1 104 LEU 7 40 50 24 48.0 0.9 .
1 105 GLY 3 6 13 3 23.1 -0.5 .
1 106 VAL 5 6 26 2 7.7 -1.4 >sigma
1 107 LEU 7 8 26 2 7.7 -1.4 >sigma
1 108 ARG 7 0 6 0 0.0 -1.8 >sigma
1 109 MET 6 8 28 5 17.9 -0.8 .
1 110 THR 4 5 16 2 12.5 -1.1 >sigma
1 111 LYS 7 8 13 3 23.1 -0.5 .
1 112 THR 4 21 22 10 45.5 0.7 .
1 113 VAL 5 27 39 12 30.8 -0.1 .
1 114 THR 4 20 20 7 35.0 0.2 .
1 115 ASP 4 8 16 8 50.0 1.0 .
1 116 ALA 3 38 30 19 63.3 1.7 >sigma
1 117 ALA 3 17 20 8 40.0 0.4 .
1 118 GLU 5 8 12 4 33.3 0.1 .
1 119 GLN 7 8 11 3 27.3 -0.3 .
1 120 HIS 6 26 23 12 52.2 1.1 >sigma
1 121 PRO 5 23 21 14 66.7 1.9 >sigma
1 122 THR 4 19 18 9 50.0 1.0 .
1 123 THR 4 32 34 17 50.0 1.0 .
1 124 THR 4 27 26 13 50.0 1.0 .
1 125 ALA 3 18 17 8 47.1 0.8 .
1 126 GLU 5 9 15 8 53.3 1.2 >sigma
1 127 GLY 3 16 27 12 44.4 0.7 .
1 128 ILE 6 50 47 24 51.1 1.1 >sigma
1 129 LEU 7 22 22 10 45.5 0.7 .
1 130 GLU 5 12 20 7 35.0 0.2 .
1 131 ILE 6 59 60 32 53.3 1.2 >sigma
1 132 ALA 3 25 26 12 46.2 0.8 .
1 133 LYS 7 10 21 3 14.3 -1.0 >sigma
1 134 ILE 6 34 44 18 40.9 0.5 .
1 135 MET 6 39 49 26 53.1 1.2 >sigma
1 136 LYS 7 12 24 6 25.0 -0.4 .
1 137 THR 4 11 18 8 44.4 0.7 .
1 138 LYS 7 5 33 4 12.1 -1.1 >sigma
1 139 LEU 7 21 40 9 22.5 -0.5 .
1 140 GLN 7 4 14 2 14.3 -1.0 >sigma
1 141 ARG 7 2 20 2 10.0 -1.3 >sigma
1 142 VAL 5 13 31 9 29.0 -0.2 .
1 143 HIS 6 21 21 11 52.4 1.1 >sigma
1 144 THR 4 17 22 10 45.5 0.7 .
1 145 LYS 7 9 29 3 10.3 -1.2 >sigma
1 146 ASN 6 18 26 7 26.9 -0.3 .
1 147 TYR 6 31 31 15 48.4 0.9 .
1 148 CYS 4 7 17 5 29.4 -0.2 .
1 149 ALA 3 17 21 9 42.9 0.6 .
1 150 LEU 7 33 30 17 56.7 1.4 >sigma
1 151 GLU 5 12 20 6 30.0 -0.1 .
1 152 LYS 7 16 32 10 31.3 -0.1 .
1 153 LYS 7 4 15 1 6.7 -1.4 >sigma
1 154 LYS 7 7 14 4 28.6 -0.2 .
1 155 ASN 6 11 15 6 40.0 0.4 .
1 156 PRO 5 12 14 6 42.9 0.6 .
1 157 ASN 6 6 10 3 30.0 -0.1 .
1 158 PHE 7 22 31 10 32.3 -0.0 .
1 159 THR 4 6 5 3 60.0 1.6 >sigma
1 160 ASP 4 11 13 4 30.8 -0.1 .
1 161 GLU 5 1 7 0 0.0 -1.8 >sigma
1 162 LYS 7 8 16 4 25.0 -0.4 .
1 163 CYS 4 18 12 6 50.0 1.0 .
1 164 LYS 7 4 6 1 16.7 -0.9 .
1 165 ASN 6 1 6 0 0.0 -1.8 >sigma
1 166 ASN 6 1 2 0 0.0 -1.8 >sigma
stop_
save_
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