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 |
|
|
642844 |
6hpi   |
26780 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6hpi
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 158
_NOE_completeness_stats.Total_atom_count 2487
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 881
_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 40.6
_NOE_completeness_stats.Constraint_unexpanded_count 3954
_NOE_completeness_stats.Constraint_count 3954
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2154
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 72
_NOE_completeness_stats.Constraint_intraresidue_count 125
_NOE_completeness_stats.Constraint_surplus_count 206
_NOE_completeness_stats.Constraint_observed_count 3551
_NOE_completeness_stats.Constraint_expected_count 2071
_NOE_completeness_stats.Constraint_matched_count 841
_NOE_completeness_stats.Constraint_unmatched_count 2710
_NOE_completeness_stats.Constraint_exp_nonobs_count 1230
_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 1084 596 248 41.6 0.8 .
medium-range 630 315 122 38.7 -1.0 .
long-range 1837 1160 471 40.6 0.2 .
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 10 3 0 1 0 0 0 2 0 0 . 0 30.0 30.0
shell 2.00 2.50 259 114 0 24 0 18 0 35 16 0 . 21 44.0 43.5
shell 2.50 3.00 363 152 0 23 0 36 0 46 22 0 . 25 41.9 42.6
shell 3.00 3.50 570 238 0 0 0 57 0 87 48 0 . 46 41.8 42.2
shell 3.50 4.00 869 334 0 0 0 11 0 133 102 0 . 88 38.4 40.6
shell 4.00 4.50 1553 557 0 0 0 0 0 238 173 1 . 145 35.9 38.6
shell 4.50 5.00 2078 579 0 0 0 0 0 91 238 0 . 250 27.9 34.7
shell 5.00 5.50 2461 547 0 0 0 0 0 0 204 0 . 343 22.2 30.9
shell 5.50 6.00 2864 393 0 0 0 0 0 0 18 0 . 375 13.7 26.5
shell 6.00 6.50 3369 303 0 0 0 0 0 0 1 0 . 302 9.0 22.4
shell 6.50 7.00 3638 176 0 0 0 0 0 0 0 0 . 176 4.8 18.8
shell 7.00 7.50 3958 110 0 0 0 0 0 0 0 0 . 110 2.8 15.9
shell 7.50 8.00 4308 30 0 0 0 0 0 0 0 0 . 30 0.7 13.4
shell 8.00 8.50 4732 13 0 0 0 0 0 0 0 0 . 13 0.3 11.4
shell 8.50 9.00 5058 2 0 0 0 0 0 0 0 0 . 2 0.0 9.8
sums . . 36090 3551 0 48 0 122 0 632 822 1 . 1,926 . .
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 MET 6 7 4 0 0.0 -2.2 >sigma
1 2 GLU 5 25 13 5 38.5 -0.1 .
1 3 LYS 7 40 9 5 55.6 0.9 .
1 4 ALA 3 30 9 4 44.4 0.2 .
1 5 LEU 7 68 24 15 62.5 1.2 >sigma
1 6 LYS 7 54 14 12 85.7 2.5 >sigma
1 7 ILE 6 53 18 10 55.6 0.9 .
1 8 ASP 4 19 9 4 44.4 0.2 .
1 9 THR 4 25 8 4 50.0 0.5 .
1 10 PRO 5 44 22 10 45.5 0.3 .
1 11 GLN 7 65 30 18 60.0 1.1 >sigma
1 12 GLN 7 78 21 13 61.9 1.2 >sigma
1 13 GLY 3 47 21 11 52.4 0.7 .
1 14 SER 4 82 22 13 59.1 1.1 >sigma
1 15 ILE 6 98 52 32 61.5 1.2 >sigma
1 16 GLN 7 24 26 6 23.1 -1.0 .
1 17 ASP 4 2 14 1 7.1 -1.8 >sigma
1 18 ILE 6 59 40 17 42.5 0.1 .
1 19 ASN 6 28 21 9 42.9 0.1 .
1 20 HIS 6 17 8 2 25.0 -0.8 .
1 21 ARG 7 63 29 11 37.9 -0.1 .
1 22 VAL 5 99 36 19 52.8 0.7 .
1 23 TRP 10 45 42 14 33.3 -0.4 .
1 24 VAL 5 105 38 26 68.4 1.6 >sigma
1 25 LEU 7 83 45 18 40.0 -0.0 .
1 26 GLN 7 60 21 12 57.1 0.9 .
1 27 ASP 4 18 7 3 42.9 0.1 .
1 28 GLN 7 13 23 2 8.7 -1.8 >sigma
1 29 THR 4 53 17 9 52.9 0.7 .
1 30 LEU 7 75 63 16 25.4 -0.8 .
1 31 ILE 6 69 38 16 42.1 0.1 .
1 32 ALA 3 46 24 14 58.3 1.0 >sigma
1 33 VAL 5 57 49 16 32.7 -0.4 .
1 34 PRO 5 10 22 1 4.5 -2.0 >sigma
1 35 ARG 7 6 10 0 0.0 -2.2 >sigma
1 36 LYS 7 22 20 3 15.0 -1.4 >sigma
1 37 ASP 4 14 7 2 28.6 -0.6 .
1 38 ARG 7 18 8 2 25.0 -0.8 .
1 39 MET 6 53 25 7 28.0 -0.7 .
1 40 SER 4 45 16 11 68.8 1.6 >sigma
1 41 PRO 5 18 10 6 60.0 1.1 >sigma
1 42 VAL 5 55 28 9 32.1 -0.4 .
1 43 THR 4 69 22 16 72.7 1.8 >sigma
1 44 ILE 6 121 47 30 63.8 1.3 >sigma
1 45 ALA 3 55 29 17 58.6 1.0 >sigma
1 46 LEU 7 95 56 27 48.2 0.4 .
1 47 ILE 6 83 50 18 36.0 -0.2 .
1 48 SER 4 32 13 8 61.5 1.2 >sigma
1 49 CYS 4 37 19 7 36.8 -0.2 .
1 50 ARG 7 33 21 9 42.9 0.1 .
1 51 HIS 6 44 20 7 35.0 -0.3 .
1 52 VAL 5 68 34 19 55.9 0.9 .
1 53 GLU 5 37 13 8 61.5 1.2 >sigma
1 54 THR 4 42 18 8 44.4 0.2 .
1 55 LEU 7 86 54 28 51.9 0.6 .
1 56 GLU 5 42 22 10 45.5 0.3 .
1 57 LYS 7 27 19 9 47.4 0.4 .
1 58 ASP 4 15 11 4 36.4 -0.2 .
1 59 ARG 7 17 19 3 15.8 -1.4 >sigma
1 60 GLY 3 19 9 2 22.2 -1.0 .
1 61 ASN 6 19 8 2 25.0 -0.8 .
1 62 PRO 5 50 39 14 35.9 -0.2 .
1 63 ILE 6 62 47 17 36.2 -0.2 .
1 64 TYR 6 34 40 10 25.0 -0.8 .
1 65 LEU 7 98 55 33 60.0 1.1 >sigma
1 66 GLY 3 29 27 10 37.0 -0.2 .
1 67 LEU 7 76 53 14 26.4 -0.8 .
1 68 ASN 6 27 16 8 50.0 0.5 .
1 69 GLY 3 13 9 4 44.4 0.2 .
1 70 LEU 7 25 20 6 30.0 -0.6 .
1 71 ASN 6 18 8 3 37.5 -0.1 .
1 72 LEU 7 85 59 28 47.5 0.4 .
1 73 CYS 4 50 27 12 44.4 0.2 .
1 74 LEU 7 63 52 18 34.6 -0.3 .
1 75 MET 6 84 36 16 44.4 0.2 .
1 76 CYS 4 43 19 11 57.9 1.0 .
1 77 ALA 3 66 15 10 66.7 1.5 >sigma
1 78 LYS 7 79 25 18 72.0 1.8 >sigma
1 79 VAL 5 66 17 12 70.6 1.7 >sigma
1 80 GLY 3 23 11 5 45.5 0.3 .
1 81 ASP 4 17 15 6 40.0 -0.0 .
1 82 GLN 7 41 21 16 76.2 2.0 >sigma
1 83 PRO 5 44 27 14 51.9 0.6 .
1 84 THR 4 65 24 16 66.7 1.5 >sigma
1 85 LEU 7 63 67 19 28.4 -0.7 .
1 86 GLN 7 43 33 10 30.3 -0.5 .
1 87 LEU 7 84 61 13 21.3 -1.0 >sigma
1 88 LYS 7 80 57 15 26.3 -0.8 .
1 89 GLU 5 34 21 11 52.4 0.7 .
1 90 LYS 7 43 41 12 29.3 -0.6 .
1 91 ASP 4 26 15 4 26.7 -0.8 .
1 92 ILE 6 47 40 13 32.5 -0.4 .
1 93 MET 6 46 27 8 29.6 -0.6 .
1 94 ASP 4 29 21 7 33.3 -0.4 .
1 95 LEU 7 92 49 22 44.9 0.3 .
1 96 TYR 6 44 37 11 29.7 -0.6 .
1 97 ASN 6 23 12 5 41.7 0.1 .
1 98 GLN 7 26 16 5 31.3 -0.5 .
1 99 PRO 5 9 14 0 0.0 -2.2 >sigma
1 100 GLU 5 14 15 2 13.3 -1.5 >sigma
1 101 PRO 5 32 34 6 17.6 -1.3 >sigma
1 102 VAL 5 48 31 11 35.5 -0.3 .
1 103 LYS 7 47 42 15 35.7 -0.2 .
1 104 SER 4 23 22 4 18.2 -1.2 >sigma
1 105 PHE 7 36 49 9 18.4 -1.2 >sigma
1 106 LEU 7 117 60 34 56.7 0.9 .
1 107 PHE 7 46 46 11 23.9 -0.9 .
1 108 TYR 6 38 27 8 29.6 -0.6 .
1 109 HIS 6 15 20 3 15.0 -1.4 >sigma
1 110 SER 4 13 9 1 11.1 -1.6 >sigma
1 111 GLN 7 21 12 5 41.7 0.1 .
1 112 SER 4 22 8 5 62.5 1.2 >sigma
1 113 GLY 3 5 7 0 0.0 -2.2 >sigma
1 114 ARG 7 15 6 2 33.3 -0.4 .
1 115 ASN 6 38 15 9 60.0 1.1 >sigma
1 116 SER 4 7 15 3 20.0 -1.1 >sigma
1 117 THR 4 42 22 8 36.4 -0.2 .
1 118 PHE 7 23 42 5 11.9 -1.6 >sigma
1 119 GLU 5 37 26 10 38.5 -0.1 .
1 120 SER 4 48 20 7 35.0 -0.3 .
1 121 VAL 5 146 52 37 71.2 1.7 >sigma
1 122 ALA 3 63 28 17 60.7 1.1 >sigma
1 123 PHE 7 31 19 6 31.6 -0.5 .
1 124 PRO 5 26 12 5 41.7 0.1 .
1 125 GLY 3 9 8 2 25.0 -0.8 .
1 126 TRP 10 39 41 13 31.7 -0.5 .
1 127 PHE 7 49 34 11 32.4 -0.4 .
1 128 ILE 6 55 46 10 21.7 -1.0 >sigma
1 129 ALA 3 93 34 26 76.5 2.0 >sigma
1 130 VAL 5 44 32 10 31.3 -0.5 .
1 131 SER 4 52 26 8 30.8 -0.5 .
1 132 SER 4 27 25 6 24.0 -0.9 .
1 133 GLU 5 24 12 3 25.0 -0.8 .
1 134 GLY 3 9 7 2 28.6 -0.6 .
1 135 GLY 3 2 14 2 14.3 -1.4 >sigma
1 136 CYS 4 21 14 4 28.6 -0.6 .
1 137 PRO 5 33 26 11 42.3 0.1 .
1 138 LEU 7 79 53 13 24.5 -0.9 .
1 139 ILE 6 67 35 20 57.1 0.9 .
1 140 LEU 7 99 63 27 42.9 0.1 .
1 141 THR 4 52 31 16 51.6 0.6 .
1 142 GLN 7 38 24 12 50.0 0.5 .
1 143 GLU 5 37 16 10 62.5 1.2 >sigma
1 144 LEU 7 60 36 18 50.0 0.5 .
1 145 GLY 3 13 10 6 60.0 1.1 >sigma
1 146 LYS 7 24 11 6 54.5 0.8 .
1 147 ALA 3 13 10 3 30.0 -0.6 .
1 148 ASN 6 30 29 10 34.5 -0.3 .
1 149 THR 4 47 27 9 33.3 -0.4 .
1 150 THR 4 61 28 15 53.6 0.7 .
1 151 ASP 4 19 15 8 53.3 0.7 .
1 152 PHE 7 19 34 6 17.6 -1.3 >sigma
1 153 GLY 3 5 11 0 0.0 -2.2 >sigma
1 154 LEU 7 101 50 31 62.0 1.2 >sigma
1 155 THR 4 40 16 8 50.0 0.5 .
1 156 MET 6 84 35 19 54.3 0.8 .
1 157 LEU 7 83 20 11 55.0 0.8 .
1 158 PHE 7 41 10 7 70.0 1.7 >sigma
stop_
save_
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