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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631347 |
6g04   |
34248 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6g04
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 182
_NOE_completeness_stats.Total_atom_count 2894
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1011
_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 53.0
_NOE_completeness_stats.Constraint_unexpanded_count 3604
_NOE_completeness_stats.Constraint_count 3604
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2924
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 671
_NOE_completeness_stats.Constraint_surplus_count 104
_NOE_completeness_stats.Constraint_observed_count 2829
_NOE_completeness_stats.Constraint_expected_count 2834
_NOE_completeness_stats.Constraint_matched_count 1501
_NOE_completeness_stats.Constraint_unmatched_count 1328
_NOE_completeness_stats.Constraint_exp_nonobs_count 1333
_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 925 880 516 58.6 0.8 .
medium-range 912 765 416 54.4 0.1 .
long-range 728 927 420 45.3 -1.3 >sigma
intermolecular 264 262 149 56.9 0.5 .
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 21 16 2 7 6 0 1 0 0 0 . 0 76.2 76.2
shell 2.00 2.50 314 247 8 69 78 50 31 10 1 0 . 0 78.7 78.5
shell 2.50 3.00 535 374 2 38 125 104 58 33 12 2 . 0 69.9 73.2
shell 3.00 3.50 771 369 0 4 55 118 107 59 21 5 . 0 47.9 61.3
shell 3.50 4.00 1193 495 0 0 8 113 172 138 56 8 . 0 41.5 53.0
shell 4.00 4.50 1762 560 0 0 1 15 161 228 105 50 . 0 31.8 44.8
shell 4.50 5.00 2471 427 0 0 0 2 22 162 164 77 . 0 17.3 35.2
shell 5.00 5.50 3036 248 0 0 0 0 3 23 99 123 . 0 8.2 27.1
shell 5.50 6.00 3462 84 0 0 0 0 0 2 14 68 . 0 2.4 20.8
shell 6.00 6.50 3767 9 0 0 0 0 0 1 1 7 . 0 0.2 16.3
shell 6.50 7.00 4265 0 0 0 0 0 0 0 0 0 . 0 0.0 13.1
shell 7.00 7.50 4658 0 0 0 0 0 0 0 0 0 . 0 0.0 10.8
shell 7.50 8.00 5030 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0
shell 8.00 8.50 5544 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
shell 8.50 9.00 5942 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6
sums . . 42771 2829 12 118 273 402 555 656 473 340 . 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 SER 4 0 3 0 0.0 -3.1 >sigma
1 2 GLY 3 1 5 0 0.0 -3.1 >sigma
1 3 SER 4 1 5 0 0.0 -3.1 >sigma
1 4 HIS 6 0 7 0 0.0 -3.1 >sigma
1 5 MET 6 7 25 4 16.0 -2.1 >sigma
1 6 SER 4 3 9 3 33.3 -1.1 >sigma
1 7 THR 4 9 8 6 75.0 1.3 >sigma
1 8 GLN 7 9 7 3 42.9 -0.6 .
1 9 TYR 6 17 11 7 63.6 0.6 .
1 10 ILE 6 37 40 18 45.0 -0.4 .
1 11 ASP 4 34 23 15 65.2 0.7 .
1 12 GLU 5 19 13 10 76.9 1.4 >sigma
1 13 THR 4 21 12 10 83.3 1.8 >sigma
1 14 ALA 3 30 25 17 68.0 0.9 .
1 15 PHE 7 46 29 18 62.1 0.6 .
1 16 VAL 5 68 50 33 66.0 0.8 .
1 17 GLN 7 36 25 17 68.0 0.9 .
1 18 ALA 3 48 33 27 81.8 1.7 >sigma
1 19 GLU 5 30 23 17 73.9 1.3 >sigma
1 20 GLN 7 17 11 7 63.6 0.6 .
1 21 GLY 3 8 12 6 50.0 -0.1 .
1 22 LYS 7 44 40 23 57.5 0.3 .
1 23 THR 4 19 15 10 66.7 0.8 .
1 24 ASN 6 41 32 17 53.1 0.0 .
1 25 LEU 7 61 60 37 61.7 0.5 .
1 26 MET 6 38 32 20 62.5 0.6 .
1 27 PHE 7 29 49 18 36.7 -0.9 .
1 28 SER 4 7 7 4 57.1 0.3 .
1 29 ASP 4 17 15 7 46.7 -0.3 .
1 30 GLU 5 15 16 9 56.3 0.2 .
1 31 LYS 7 11 18 7 38.9 -0.8 .
1 32 GLN 7 21 39 15 38.5 -0.8 .
1 33 GLN 7 27 38 17 44.7 -0.5 .
1 34 ALA 3 24 28 15 53.6 0.1 .
1 35 ARG 7 20 43 17 39.5 -0.8 .
1 36 PHE 7 16 63 10 15.9 -2.1 >sigma
1 37 GLU 5 28 38 14 36.8 -0.9 .
1 38 LEU 7 64 62 34 54.8 0.1 .
1 39 GLY 3 28 27 14 51.9 -0.0 .
1 40 VAL 5 53 55 29 52.7 0.0 .
1 41 SER 4 19 31 14 45.2 -0.4 .
1 42 MET 6 45 49 27 55.1 0.1 .
1 43 VAL 5 58 58 33 56.9 0.3 .
1 44 ILE 6 62 70 37 52.9 0.0 .
1 45 TYR 6 24 33 15 45.5 -0.4 .
1 46 LYS 7 30 33 17 51.5 -0.1 .
1 47 TRP 10 67 77 39 50.6 -0.1 .
1 48 ASP 4 16 9 4 44.4 -0.5 .
1 49 ALA 3 26 24 16 66.7 0.8 .
1 50 LEU 7 36 60 24 40.0 -0.7 .
1 51 ASP 4 18 17 8 47.1 -0.3 .
1 52 VAL 5 33 26 15 57.7 0.3 .
1 53 ALA 3 29 36 18 50.0 -0.1 .
1 54 VAL 5 32 46 18 39.1 -0.8 .
1 55 GLU 5 20 19 12 63.2 0.6 .
1 56 ASN 6 28 28 14 50.0 -0.1 .
1 57 SER 4 16 13 8 61.5 0.5 .
1 58 TRP 10 29 39 17 43.6 -0.5 .
1 59 GLY 3 9 21 5 23.8 -1.7 >sigma
1 60 GLY 3 7 8 4 50.0 -0.1 .
1 61 PRO 5 10 8 6 75.0 1.3 >sigma
1 62 ASP 4 11 13 8 61.5 0.5 .
1 63 SER 4 12 31 6 19.4 -1.9 >sigma
1 64 ALA 3 22 15 10 66.7 0.8 .
1 65 GLU 5 23 22 14 63.6 0.6 .
1 66 LYS 7 12 62 7 11.3 -2.4 >sigma
1 67 ARG 7 25 39 17 43.6 -0.5 .
1 68 ASP 4 27 27 18 66.7 0.8 .
1 69 TRP 10 65 76 39 51.3 -0.1 .
1 70 ILE 6 50 61 27 44.3 -0.5 .
1 71 THR 4 32 41 18 43.9 -0.5 .
1 72 GLY 3 32 27 15 55.6 0.2 .
1 73 ILE 6 75 50 36 72.0 1.1 >sigma
1 74 VAL 5 44 58 23 39.7 -0.8 .
1 75 VAL 5 44 48 20 41.7 -0.6 .
1 76 ASP 4 31 21 13 61.9 0.5 .
1 77 LEU 7 58 57 30 52.6 0.0 .
1 78 PHE 7 65 72 37 51.4 -0.1 .
1 79 LYS 7 44 49 28 57.1 0.3 .
1 80 ASN 6 15 19 9 47.4 -0.3 .
1 81 GLU 5 31 27 15 55.6 0.2 .
1 82 LYS 7 48 35 22 62.9 0.6 .
1 83 VAL 5 51 34 22 64.7 0.7 .
1 84 VAL 5 75 59 40 67.8 0.9 .
1 85 ASP 4 41 32 20 62.5 0.6 .
1 86 ALA 3 33 34 20 58.8 0.4 .
1 87 ALA 3 26 15 11 73.3 1.2 >sigma
1 88 LEU 7 43 39 22 56.4 0.2 .
1 89 ILE 6 79 64 37 57.8 0.3 .
1 90 GLU 5 43 39 25 64.1 0.7 .
1 91 GLU 5 35 27 17 63.0 0.6 .
1 92 THR 4 42 36 22 61.1 0.5 .
1 93 LEU 7 64 64 30 46.9 -0.3 .
1 94 LEU 7 48 46 23 50.0 -0.1 .
1 95 TYR 6 48 45 29 64.4 0.7 .
1 96 ALA 3 32 25 15 60.0 0.4 .
1 97 MET 6 58 53 32 60.4 0.5 .
1 98 ILE 6 51 41 30 73.2 1.2 >sigma
1 99 ASP 4 20 20 11 55.0 0.1 .
1 100 GLU 5 12 19 4 21.1 -1.8 >sigma
1 101 PHE 7 33 69 20 29.0 -1.4 >sigma
1 102 GLU 5 18 11 7 63.6 0.6 .
1 103 THR 4 41 24 17 70.8 1.1 >sigma
1 104 ASN 6 37 20 18 90.0 2.2 >sigma
1 105 VAL 5 47 43 26 60.5 0.5 .
1 106 GLU 5 20 13 9 69.2 1.0 .
1 107 ASP 4 9 12 8 66.7 0.8 .
1 108 ASP 4 16 17 8 47.1 -0.3 .
1 109 SER 4 17 18 9 50.0 -0.1 .
1 110 ALA 3 47 40 29 72.5 1.2 >sigma
1 111 LEU 7 41 41 26 63.4 0.6 .
1 112 PRO 5 29 32 22 68.8 0.9 .
1 113 ILE 6 62 57 40 70.2 1.0 >sigma
1 114 ALA 3 53 35 26 74.3 1.3 >sigma
1 115 VAL 5 40 54 25 46.3 -0.4 .
1 116 GLU 5 37 36 19 52.8 0.0 .
1 117 VAL 5 73 65 38 58.5 0.3 .
1 118 ILE 6 87 73 46 63.0 0.6 .
1 119 ASN 6 33 26 14 53.8 0.1 .
1 120 ILE 6 68 61 34 55.7 0.2 .
1 121 TYR 6 35 50 19 38.0 -0.9 .
1 122 ASN 6 18 22 11 50.0 -0.1 .
1 123 ASP 4 14 22 9 40.9 -0.7 .
1 124 CYS 4 19 27 11 40.7 -0.7 .
1 125 PHE 7 17 25 11 44.0 -0.5 .
1 126 ASN 6 21 18 10 55.6 0.2 .
1 127 LEU 7 25 16 8 50.0 -0.1 .
1 128 ASN 6 17 20 10 50.0 -0.1 .
1 129 TYR 6 15 34 8 23.5 -1.7 >sigma
1 130 ASN 6 13 11 6 54.5 0.1 .
1 131 LYS 7 28 45 13 28.9 -1.4 >sigma
1 132 VAL 5 55 55 30 54.5 0.1 .
1 133 GLU 5 24 28 14 50.0 -0.1 .
1 134 LYS 7 26 33 14 42.4 -0.6 .
1 135 LEU 7 54 53 30 56.6 0.2 .
1 136 TYR 6 44 55 23 41.8 -0.6 .
1 137 LEU 7 37 24 15 62.5 0.6 .
1 138 GLU 5 26 20 13 65.0 0.7 .
1 139 TRP 10 43 54 22 40.7 -0.7 .
1 140 GLN 7 37 28 18 64.3 0.7 .
1 141 GLU 5 22 20 12 60.0 0.4 .
1 142 LYS 7 30 44 14 31.8 -1.2 >sigma
1 143 GLN 7 37 35 16 45.7 -0.4 .
1 144 ARG 7 25 23 11 47.8 -0.3 .
1 145 THR 4 29 30 12 40.0 -0.7 .
1 146 LYS 7 15 20 7 35.0 -1.0 >sigma
1 147 LYS 7 10 10 3 30.0 -1.3 >sigma
1 148 SER 4 11 7 4 57.1 0.3 .
1 149 LYS 7 10 6 4 66.7 0.8 .
1 150 ARG 7 8 9 4 44.4 -0.5 .
1 151 VAL 5 9 9 4 44.4 -0.5 .
1 152 VAL 5 6 8 4 50.0 -0.1 .
1 153 HIS 6 7 9 5 55.6 0.2 .
1 154 ILE 6 9 12 6 50.0 -0.1 .
1 155 GLU 5 7 7 5 71.4 1.1 >sigma
1 156 GLY 3 2 4 2 50.0 -0.1 .
2 1 SER 4 0 3 0 0.0 -3.1 >sigma
2 2 GLY 3 2 5 0 0.0 -3.1 >sigma
2 3 SER 4 7 6 2 33.3 -1.1 >sigma
2 4 GLN 7 9 8 3 37.5 -0.9 .
2 5 HIS 6 17 17 6 35.3 -1.0 >sigma
2 6 MET 6 30 28 14 50.0 -0.1 .
2 7 ARG 7 32 41 18 43.9 -0.5 .
2 8 PRO 5 41 29 23 79.3 1.6 >sigma
2 9 ARG 7 24 19 13 68.4 0.9 .
2 10 PHE 7 27 37 13 35.1 -1.0 >sigma
2 11 ASN 6 50 36 27 75.0 1.3 >sigma
2 12 ARG 7 34 34 21 61.8 0.5 .
2 13 GLU 5 42 20 19 95.0 2.5 >sigma
2 14 ASN 6 59 31 25 80.6 1.6 >sigma
2 15 LYS 7 64 54 37 68.5 0.9 .
2 16 VAL 5 50 43 26 60.5 0.5 .
2 17 SER 4 20 19 11 57.9 0.3 .
2 18 PRO 5 23 28 15 53.6 0.1 .
2 19 ALA 3 38 28 18 64.3 0.7 .
2 20 ASP 4 37 27 17 63.0 0.6 .
2 21 ALA 3 44 35 24 68.6 0.9 .
2 22 ALA 3 59 40 31 77.5 1.5 >sigma
2 23 LYS 7 34 27 14 51.9 -0.0 .
2 24 LYS 7 38 38 22 57.9 0.3 .
2 25 ALA 3 38 42 26 61.9 0.5 .
2 26 LEU 7 41 33 20 60.6 0.5 .
stop_
save_
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