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 |
|
|
424786 |
2g2b   |
6980 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2g2b
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 150
_NOE_completeness_stats.Total_atom_count 2407
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 851
_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 41.8
_NOE_completeness_stats.Constraint_unexpanded_count 1554
_NOE_completeness_stats.Constraint_count 1554
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1777
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 60
_NOE_completeness_stats.Constraint_intraresidue_count 246
_NOE_completeness_stats.Constraint_surplus_count 24
_NOE_completeness_stats.Constraint_observed_count 1224
_NOE_completeness_stats.Constraint_expected_count 1759
_NOE_completeness_stats.Constraint_matched_count 736
_NOE_completeness_stats.Constraint_unmatched_count 488
_NOE_completeness_stats.Constraint_exp_nonobs_count 1023
_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 446 685 368 53.7 1.0 .
medium-range 422 470 180 38.3 -0.2 .
long-range 356 604 188 31.1 -0.8 .
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 12 6 0 0 0 0 0 2 3 1 . 0 50.0 50.0
shell 2.00 2.50 119 76 0 0 3 11 19 16 14 13 . 0 63.9 62.6
shell 2.50 3.00 308 174 0 0 1 8 29 56 45 35 . 0 56.5 58.3
shell 3.00 3.50 494 223 0 0 0 3 23 37 64 96 . 0 45.1 51.3
shell 3.50 4.00 826 257 0 0 0 2 15 39 60 141 . 0 31.1 41.8
shell 4.00 4.50 1148 205 0 0 0 0 4 12 38 151 . 0 17.9 32.4
shell 4.50 5.00 1709 169 0 0 0 0 1 6 19 143 . 0 9.9 24.0
shell 5.00 5.50 2342 98 0 0 0 0 0 1 4 93 . 0 4.2 17.4
shell 5.50 6.00 2794 16 0 0 0 0 0 0 0 16 . 0 0.6 12.6
shell 6.00 6.50 2964 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6
shell 6.50 7.00 3205 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 7.00 7.50 3245 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4
shell 7.50 8.00 3695 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4
shell 8.00 8.50 3875 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6
shell 8.50 9.00 4016 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0
sums . . 30752 1224 0 0 4 24 91 169 247 689 . 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 PRO 5 1 4 1 25.0 -1.0 .
1 3 LEU 7 3 6 3 50.0 0.4 .
1 4 GLU 5 4 9 4 44.4 0.1 .
1 5 SER 4 3 9 3 33.3 -0.5 .
1 6 GLN 7 2 7 2 28.6 -0.8 .
1 7 THR 4 1 7 1 14.3 -1.5 >sigma
1 8 ARG 7 3 8 3 37.5 -0.3 .
1 9 ASP 4 4 8 4 50.0 0.4 .
1 10 LEU 7 4 8 3 37.5 -0.3 .
1 11 GLN 7 4 9 3 33.3 -0.5 .
1 12 GLY 3 2 8 2 25.0 -1.0 .
1 13 GLY 3 4 6 2 33.3 -0.5 .
1 14 LYS 7 4 8 2 25.0 -1.0 .
1 15 ALA 3 10 11 4 36.4 -0.3 .
1 16 PHE 7 8 10 6 60.0 0.9 .
1 17 GLY 3 8 12 5 41.7 -0.1 .
1 18 LEU 7 9 17 5 29.4 -0.7 .
1 19 LEU 7 19 22 8 36.4 -0.3 .
1 20 LYS 7 6 15 3 20.0 -1.2 >sigma
1 21 ALA 3 8 15 4 26.7 -0.9 .
1 22 GLN 7 16 21 10 47.6 0.3 .
1 23 GLN 7 40 48 21 43.8 0.1 .
1 24 GLU 5 19 19 11 57.9 0.8 .
1 25 GLU 5 10 13 8 61.5 1.0 >sigma
1 26 ARG 7 10 23 7 30.4 -0.7 .
1 27 LEU 7 56 59 28 47.5 0.3 .
1 28 ASP 4 20 16 13 81.3 2.1 >sigma
1 29 GLU 5 19 23 10 43.5 0.0 .
1 30 ILE 6 49 49 22 44.9 0.1 .
1 31 ASN 6 34 41 20 48.8 0.3 .
1 32 LYS 7 20 22 10 45.5 0.1 .
1 33 GLN 7 25 23 14 60.9 1.0 .
1 34 PHE 7 44 52 26 50.0 0.4 .
1 35 LEU 7 26 40 17 42.5 -0.0 .
1 36 ASP 4 15 13 11 84.6 2.2 >sigma
1 37 ASP 4 23 20 12 60.0 0.9 .
1 38 PRO 5 12 8 6 75.0 1.7 >sigma
1 39 LYS 7 16 18 9 50.0 0.4 .
1 40 TYR 6 37 43 23 53.5 0.6 .
1 41 SER 4 14 11 9 81.8 2.1 >sigma
1 42 SER 4 6 7 4 57.1 0.8 .
1 43 ASP 4 21 16 9 56.3 0.7 .
1 44 GLU 5 11 11 10 90.9 2.6 >sigma
1 45 ASP 4 13 15 11 73.3 1.6 >sigma
1 46 LEU 7 47 52 22 42.3 -0.0 .
1 47 PRO 5 14 29 8 27.6 -0.8 .
1 48 SER 4 14 15 8 53.3 0.6 .
1 49 LYS 7 13 24 9 37.5 -0.3 .
1 50 LEU 7 44 63 27 42.9 0.0 .
1 51 GLU 5 17 20 10 50.0 0.4 .
1 52 GLY 3 8 14 7 50.0 0.4 .
1 53 PHE 7 34 58 21 36.2 -0.4 .
1 54 LYS 7 21 49 14 28.6 -0.8 .
1 55 GLU 5 10 20 7 35.0 -0.4 .
1 56 LYS 7 15 30 9 30.0 -0.7 .
1 57 TYR 6 27 56 17 30.4 -0.7 .
1 58 MET 6 25 35 14 40.0 -0.1 .
1 59 GLU 5 16 19 9 47.4 0.2 .
1 60 PHE 7 37 48 24 50.0 0.4 .
1 61 ASP 4 12 9 7 77.8 1.9 >sigma
1 62 LEU 7 47 47 21 44.7 0.1 .
1 63 ASN 6 18 21 8 38.1 -0.3 .
1 64 GLY 3 4 9 2 22.2 -1.1 >sigma
1 65 ASN 6 8 11 4 36.4 -0.3 .
1 66 GLY 3 16 24 10 41.7 -0.1 .
1 67 ASP 4 19 19 9 47.4 0.2 .
1 68 ILE 6 54 52 30 57.7 0.8 .
1 69 ASP 4 23 23 15 65.2 1.2 >sigma
1 70 ILE 6 39 67 20 29.9 -0.7 .
1 71 MET 6 15 26 13 50.0 0.4 .
1 72 SER 4 15 25 11 44.0 0.1 .
1 73 LEU 7 33 60 21 35.0 -0.4 .
1 74 LYS 7 20 43 12 27.9 -0.8 .
1 75 ARG 7 15 21 10 47.6 0.3 .
1 76 MET 6 23 38 12 31.6 -0.6 .
1 77 LEU 7 25 46 10 21.7 -1.1 >sigma
1 78 GLU 5 13 18 10 55.6 0.7 .
1 79 LYS 7 11 15 8 53.3 0.6 .
1 80 LEU 7 20 27 9 33.3 -0.5 .
1 81 GLY 3 5 8 3 37.5 -0.3 .
1 82 VAL 5 14 27 9 33.3 -0.5 .
1 83 PRO 5 6 9 6 66.7 1.3 >sigma
1 84 LYS 7 10 35 6 17.1 -1.4 >sigma
1 85 THR 4 20 19 13 68.4 1.4 >sigma
1 86 HIS 6 12 12 8 66.7 1.3 >sigma
1 87 LEU 7 15 17 9 52.9 0.5 .
1 88 GLU 5 18 36 13 36.1 -0.4 .
1 89 LEU 7 27 55 12 21.8 -1.1 >sigma
1 90 LYS 7 22 41 15 36.6 -0.3 .
1 91 LYS 7 10 21 6 28.6 -0.8 .
1 92 LEU 7 28 61 12 19.7 -1.2 >sigma
1 93 ILE 6 52 65 37 56.9 0.8 .
1 94 GLY 3 11 16 6 37.5 -0.3 .
1 95 GLU 5 20 25 12 48.0 0.3 .
1 96 VAL 5 44 55 28 50.9 0.4 .
1 97 SER 4 23 18 14 77.8 1.9 >sigma
1 98 SER 4 8 8 5 62.5 1.1 >sigma
1 99 GLY 3 5 7 4 57.1 0.8 .
1 100 SER 4 4 7 4 57.1 0.8 .
1 101 GLY 3 7 15 6 40.0 -0.1 .
1 102 GLU 5 18 27 12 44.4 0.1 .
1 103 THR 4 33 20 17 85.0 2.3 >sigma
1 104 PHE 7 40 57 29 50.9 0.4 .
1 105 SER 4 23 23 16 69.6 1.4 >sigma
1 106 TYR 6 33 55 15 27.3 -0.8 .
1 107 PRO 5 14 31 9 29.0 -0.7 .
1 108 ASP 4 26 25 16 64.0 1.1 >sigma
1 109 PHE 7 20 66 15 22.7 -1.1 >sigma
1 110 LEU 7 67 65 40 61.5 1.0 >sigma
1 111 ARG 7 16 17 9 52.9 0.5 .
1 112 MET 6 27 49 16 32.7 -0.5 .
1 113 MET 6 26 49 18 36.7 -0.3 .
1 114 LEU 7 41 39 23 59.0 0.9 .
1 115 GLY 3 14 10 8 80.0 2.0 >sigma
1 116 LYS 7 5 7 5 71.4 1.5 >sigma
1 117 ARG 7 5 10 3 30.0 -0.7 .
1 118 SER 4 2 9 1 11.1 -1.7 >sigma
1 119 ALA 3 25 31 15 48.4 0.3 .
1 120 ILE 6 24 29 12 41.4 -0.1 .
1 121 LEU 7 26 61 14 23.0 -1.1 >sigma
1 122 LYS 7 22 35 14 40.0 -0.1 .
1 123 MET 6 19 23 12 52.2 0.5 .
1 124 ILE 6 15 27 8 29.6 -0.7 .
1 125 LEU 7 18 43 11 25.6 -0.9 .
1 126 MET 6 11 14 6 42.9 0.0 .
1 127 TYR 6 18 16 8 50.0 0.4 .
1 128 GLU 5 6 12 5 41.7 -0.1 .
1 129 GLU 5 0 8 0 0.0 -2.3 >sigma
1 130 LYS 7 3 9 2 22.2 -1.1 >sigma
1 131 ALA 3 5 8 4 50.0 0.4 .
1 132 ARG 7 4 8 3 37.5 -0.3 .
1 133 GLU 5 4 9 3 33.3 -0.5 .
1 134 LYS 7 4 8 4 50.0 0.4 .
1 135 GLU 5 5 9 5 55.6 0.7 .
1 136 LYS 7 4 12 4 33.3 -0.5 .
1 137 PRO 5 4 10 4 40.0 -0.1 .
1 138 THR 4 3 7 3 42.9 0.0 .
1 139 GLY 3 0 7 0 0.0 -2.3 >sigma
1 140 PRO 5 0 7 0 0.0 -2.3 >sigma
1 141 PRO 5 2 6 2 33.3 -0.5 .
1 142 ALA 3 4 5 4 80.0 2.0 >sigma
1 143 LYS 7 3 7 3 42.9 0.0 .
1 144 LYS 7 3 9 2 22.2 -1.1 >sigma
1 145 ALA 3 3 7 2 28.6 -0.8 .
1 146 ILE 6 4 5 3 60.0 0.9 .
1 147 SER 4 3 4 2 50.0 0.4 .
1 148 GLU 5 0 5 0 0.0 -2.3 >sigma
1 149 LEU 7 0 10 0 0.0 -2.3 >sigma
1 150 PRO 5 0 6 0 0.0 -2.3 >sigma
stop_
save_
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