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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619929 |
5ms9   |
19078 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5ms9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 178
_NOE_completeness_stats.Total_atom_count 2498
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 904
_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 49.7
_NOE_completeness_stats.Constraint_unexpanded_count 2293
_NOE_completeness_stats.Constraint_count 2337
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1847
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 89
_NOE_completeness_stats.Constraint_intraresidue_count 381
_NOE_completeness_stats.Constraint_surplus_count 112
_NOE_completeness_stats.Constraint_observed_count 1755
_NOE_completeness_stats.Constraint_expected_count 1764
_NOE_completeness_stats.Constraint_matched_count 876
_NOE_completeness_stats.Constraint_unmatched_count 879
_NOE_completeness_stats.Constraint_exp_nonobs_count 888
_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 703 692 431 62.3 1.0 >sigma
medium-range 330 286 127 44.4 -0.4 .
long-range 722 786 318 40.5 -0.7 .
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 16 11 0 3 3 1 1 2 1 0 . 0 68.8 68.8
shell 2.00 2.50 201 137 0 20 29 29 9 5 39 2 . 4 68.2 68.2
shell 2.50 3.00 307 189 0 10 16 32 18 15 76 12 . 10 61.6 64.3
shell 3.00 3.50 471 234 0 2 19 34 21 15 109 16 . 18 49.7 57.4
shell 3.50 4.00 769 305 0 0 5 32 25 19 149 34 . 41 39.7 49.7
shell 4.00 4.50 1394 353 0 0 0 4 19 19 187 45 . 79 25.3 38.9
shell 4.50 5.00 1753 246 0 0 0 0 4 12 123 29 . 78 14.0 30.0
shell 5.00 5.50 2184 133 0 0 0 0 0 0 63 23 . 47 6.1 22.7
shell 5.50 6.00 2432 100 0 0 0 0 0 0 24 22 . 54 4.1 17.9
shell 6.00 6.50 2749 30 0 0 0 0 0 0 0 3 . 27 1.1 14.2
shell 6.50 7.00 3081 10 0 0 0 0 0 0 1 1 . 8 0.3 11.4
shell 7.00 7.50 3335 2 0 0 0 0 0 0 0 1 . 1 0.1 9.4
shell 7.50 8.00 3555 1 0 0 0 0 0 0 1 0 . 0 0.0 7.9
shell 8.00 8.50 3865 2 0 0 0 0 0 0 1 0 . 1 0.1 6.7
shell 8.50 9.00 4066 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8
sums . . 30178 1753 0 35 72 132 97 87 774 188 . 368 . .
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 -1.9 >sigma
1 2 ALA 3 0 6 0 0.0 -1.9 >sigma
1 3 SER 4 0 6 0 0.0 -1.9 >sigma
1 4 ARG 7 0 8 0 0.0 -1.9 >sigma
1 5 SER 4 0 9 0 0.0 -1.9 >sigma
1 6 ILE 6 0 8 0 0.0 -1.9 >sigma
1 7 GLN 7 0 7 0 0.0 -1.9 >sigma
1 8 HIS 6 0 6 0 0.0 -1.9 >sigma
1 9 CYS 4 4 7 2 28.6 -0.8 .
1 10 ASN 6 17 11 9 81.8 1.3 >sigma
1 11 ILE 6 44 32 22 68.8 0.8 .
1 12 ARG 7 17 15 10 66.7 0.7 .
1 13 CYS 4 12 10 5 50.0 0.0 .
1 14 MET 6 28 10 6 60.0 0.4 .
1 15 ASN 6 25 16 12 75.0 1.0 >sigma
1 16 GLY 3 13 8 7 87.5 1.5 >sigma
1 17 GLY 3 17 15 9 60.0 0.4 .
1 18 SER 4 14 14 6 42.9 -0.2 .
1 19 CYS 4 10 6 2 33.3 -0.6 .
1 20 SER 4 28 14 10 71.4 0.9 .
1 21 ASP 4 12 8 7 87.5 1.5 >sigma
1 22 ASP 4 23 10 9 90.0 1.6 >sigma
1 23 HIS 6 32 15 10 66.7 0.7 .
1 24 CYS 4 12 16 7 43.8 -0.2 .
1 25 LEU 7 35 22 15 68.2 0.8 .
1 26 CYS 4 25 16 11 68.8 0.8 .
1 27 GLN 7 29 17 15 88.2 1.5 >sigma
1 28 LYS 7 17 12 9 75.0 1.0 >sigma
1 29 GLY 3 30 22 18 81.8 1.3 >sigma
1 30 TYR 6 76 47 34 72.3 0.9 .
1 31 ILE 6 39 31 22 71.0 0.9 .
1 32 GLY 3 23 15 10 66.7 0.7 .
1 33 THR 4 10 7 5 71.4 0.9 .
1 34 HIS 6 13 13 6 46.2 -0.1 .
1 35 CYS 4 21 22 9 40.9 -0.3 .
1 36 GLY 3 20 10 7 70.0 0.8 .
1 37 GLN 7 42 32 24 75.0 1.0 >sigma
1 38 PRO 5 44 38 29 76.3 1.1 >sigma
1 39 VAL 5 50 33 21 63.6 0.6 .
1 40 CYS 4 31 13 9 69.2 0.8 .
1 41 GLU 5 28 26 14 53.8 0.2 .
1 42 SER 4 25 17 13 76.5 1.1 >sigma
1 43 GLY 3 19 9 9 100.0 2.0 >sigma
1 44 CYS 4 24 14 11 78.6 1.2 >sigma
1 45 LEU 7 37 23 13 56.5 0.3 .
1 46 ASN 6 31 20 14 70.0 0.8 .
1 47 GLY 3 11 6 6 100.0 2.0 >sigma
1 48 GLY 3 15 13 8 61.5 0.5 .
1 49 ARG 7 25 17 13 76.5 1.1 >sigma
1 50 CYS 4 24 15 12 80.0 1.2 >sigma
1 51 VAL 5 46 32 26 81.3 1.3 >sigma
1 52 ALA 3 32 28 21 75.0 1.0 >sigma
1 53 PRO 5 37 28 21 75.0 1.0 >sigma
1 54 ASN 6 23 24 12 50.0 0.0 .
1 55 ARG 7 24 21 12 57.1 0.3 .
1 56 CYS 4 30 13 13 100.0 2.0 >sigma
1 57 ALA 3 24 19 16 84.2 1.4 >sigma
1 58 CYS 4 11 14 5 35.7 -0.5 .
1 59 THR 4 18 19 6 31.6 -0.7 .
1 60 TYR 6 20 25 10 40.0 -0.3 .
1 61 GLY 3 18 18 11 61.1 0.5 .
1 62 PHE 7 82 56 34 60.7 0.5 .
1 63 THR 4 22 18 11 61.1 0.5 .
1 64 GLY 3 13 10 6 60.0 0.4 .
1 65 PRO 5 10 9 6 66.7 0.7 .
1 66 GLN 7 26 21 15 71.4 0.9 .
1 67 CYS 4 24 25 8 32.0 -0.7 .
1 68 GLU 5 15 23 7 30.4 -0.7 .
1 69 ARG 7 20 29 10 34.5 -0.6 .
1 70 ASP 4 21 17 13 76.5 1.1 >sigma
1 71 TYR 6 47 26 18 69.2 0.8 .
1 72 ARG 7 13 13 5 38.5 -0.4 .
1 73 THR 4 26 20 9 45.0 -0.1 .
1 74 GLY 3 22 20 12 60.0 0.4 .
1 75 PRO 5 5 19 5 26.3 -0.9 .
1 76 CYS 4 8 19 4 21.1 -1.1 >sigma
1 77 PHE 7 24 45 10 22.2 -1.0 >sigma
1 78 THR 4 5 28 1 3.6 -1.8 >sigma
1 79 VAL 5 7 15 5 33.3 -0.6 .
1 80 ILE 6 18 32 10 31.3 -0.7 .
1 81 SER 4 2 13 1 7.7 -1.6 >sigma
1 82 ASN 6 5 7 5 71.4 0.9 .
1 83 GLN 7 5 14 4 28.6 -0.8 .
1 84 MET 6 0 13 0 0.0 -1.9 >sigma
1 85 CYS 4 1 27 0 0.0 -1.9 >sigma
1 86 GLN 7 14 27 7 25.9 -0.9 .
1 87 GLY 3 8 9 4 44.4 -0.2 .
1 88 GLN 7 0 8 0 0.0 -1.9 >sigma
1 89 LEU 7 2 10 1 10.0 -1.5 >sigma
1 90 SER 4 3 11 1 9.1 -1.6 >sigma
1 91 GLY 3 3 7 3 42.9 -0.2 .
1 92 ILE 6 15 36 6 16.7 -1.3 >sigma
1 93 VAL 5 17 19 8 42.1 -0.3 .
1 94 SER 4 22 26 10 38.5 -0.4 .
1 95 THR 4 33 25 14 56.0 0.3 .
1 96 LYS 7 42 38 19 50.0 0.0 .
1 97 THR 4 25 26 16 61.5 0.5 .
1 98 LEU 7 36 53 23 43.4 -0.2 .
1 99 CYS 4 32 20 11 55.0 0.2 .
1 100 CYS 4 13 22 9 40.9 -0.3 .
1 101 ALA 3 31 28 16 57.1 0.3 .
1 102 THR 4 17 31 8 25.8 -0.9 .
1 103 VAL 5 22 34 11 32.4 -0.6 .
1 104 GLY 3 9 12 6 50.0 0.0 .
1 105 ARG 7 11 23 6 26.1 -0.9 .
1 106 ALA 3 25 32 20 62.5 0.5 .
1 107 TRP 10 94 59 30 50.8 0.1 .
1 108 GLY 3 19 18 8 44.4 -0.2 .
1 109 HIS 6 6 12 2 16.7 -1.3 >sigma
1 110 PRO 5 1 7 1 14.3 -1.3 >sigma
1 111 CYS 4 1 16 1 6.3 -1.7 >sigma
1 112 GLU 5 14 19 6 31.6 -0.7 .
1 113 MET 6 15 17 11 64.7 0.6 .
1 114 CYS 4 5 15 4 26.7 -0.9 .
1 115 PRO 5 7 7 3 42.9 -0.2 .
1 116 ALA 3 14 10 8 80.0 1.2 >sigma
1 117 GLN 7 17 22 9 40.9 -0.3 .
1 118 PRO 5 7 19 6 31.6 -0.7 .
1 119 HIS 6 6 13 3 23.1 -1.0 >sigma
1 120 PRO 5 3 7 0 0.0 -1.9 >sigma
1 121 CYS 4 4 14 4 28.6 -0.8 .
1 122 ARG 7 19 24 12 50.0 0.0 .
1 123 ARG 7 10 23 7 30.4 -0.7 .
1 124 GLY 3 6 29 5 17.2 -1.2 >sigma
1 125 PHE 7 75 71 41 57.7 0.4 .
1 126 ILE 6 37 32 17 53.1 0.2 .
1 127 PRO 5 10 20 8 40.0 -0.3 .
1 128 ASN 6 26 28 15 53.6 0.2 .
1 129 ILE 6 10 12 4 33.3 -0.6 .
1 130 ARG 7 19 21 11 52.4 0.1 .
1 131 THR 4 21 22 12 54.5 0.2 .
1 132 GLY 3 24 15 13 86.7 1.5 >sigma
1 133 ALA 3 26 18 14 77.8 1.1 >sigma
1 134 CYS 4 16 21 8 38.1 -0.4 .
1 135 GLN 7 19 16 7 43.8 -0.2 .
1 136 ASP 4 30 29 19 65.5 0.7 .
1 137 VAL 5 47 41 22 53.7 0.2 .
1 138 ASP 4 21 19 13 68.4 0.8 .
1 139 GLU 5 39 46 20 43.5 -0.2 .
1 140 CYS 4 13 18 9 50.0 0.0 .
1 141 GLN 7 23 21 16 76.2 1.1 >sigma
1 142 ALA 3 22 27 17 63.0 0.6 .
1 143 ILE 6 22 62 14 22.6 -1.0 >sigma
1 144 PRO 5 8 17 3 17.6 -1.2 >sigma
1 145 GLY 3 9 6 6 100.0 2.0 >sigma
1 146 LEU 7 47 52 26 50.0 0.0 .
1 147 CYS 4 5 17 5 29.4 -0.8 .
1 148 GLN 7 0 6 0 0.0 -1.9 >sigma
1 149 GLY 3 0 8 0 0.0 -1.9 >sigma
1 150 GLY 3 2 9 2 22.2 -1.0 >sigma
1 151 ASN 6 17 21 9 42.9 -0.2 .
1 152 CYS 4 14 13 5 38.5 -0.4 .
1 153 ILE 6 46 26 18 69.2 0.8 .
1 154 ASN 6 12 20 5 25.0 -0.9 .
1 155 THR 4 26 17 9 52.9 0.2 .
1 156 VAL 5 24 26 15 57.7 0.4 .
1 157 GLY 3 12 24 8 33.3 -0.6 .
1 158 SER 4 14 13 9 69.2 0.8 .
1 159 PHE 7 58 46 25 54.3 0.2 .
1 160 GLU 5 39 24 17 70.8 0.9 .
1 161 CYS 4 13 13 6 46.2 -0.1 .
1 162 LYS 7 11 21 5 23.8 -1.0 .
1 163 CYS 4 12 15 6 40.0 -0.3 .
1 164 PRO 5 17 14 7 50.0 0.0 .
1 165 ALA 3 17 7 7 100.0 2.0 >sigma
1 166 GLY 3 11 7 7 100.0 2.0 >sigma
1 167 HIS 6 24 23 10 43.5 -0.2 .
1 168 LYS 7 15 9 6 66.7 0.7 .
1 169 LEU 7 33 31 18 58.1 0.4 .
1 170 ASN 6 18 21 8 38.1 -0.4 .
1 171 GLU 5 23 19 15 78.9 1.2 >sigma
1 172 VAL 5 17 20 13 65.0 0.6 .
1 173 SER 4 17 16 11 68.8 0.8 .
1 174 GLN 7 26 26 12 46.2 -0.1 .
1 175 LYS 7 19 16 9 56.3 0.3 .
1 176 CYS 4 8 19 5 26.3 -0.9 .
1 177 GLU 5 12 9 4 44.4 -0.2 .
stop_
save_
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