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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565635 |
2m3c   |
18953 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m3c
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 174
_NOE_completeness_stats.Total_atom_count 2813
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 989
_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 30.6
_NOE_completeness_stats.Constraint_unexpanded_count 961
_NOE_completeness_stats.Constraint_count 967
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2363
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 1
_NOE_completeness_stats.Constraint_intraresidue_count 2
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 964
_NOE_completeness_stats.Constraint_expected_count 2363
_NOE_completeness_stats.Constraint_matched_count 723
_NOE_completeness_stats.Constraint_unmatched_count 241
_NOE_completeness_stats.Constraint_exp_nonobs_count 1640
_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 252 617 222 36.0 1.0 >sigma
medium-range 130 330 93 28.2 -0.6 .
long-range 582 1416 408 28.8 -0.4 .
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 17 11 0 5 1 2 2 0 1 0 . 0 64.7 64.7
shell 2.00 2.50 293 195 0 104 18 34 15 9 5 9 . 1 66.6 66.5
shell 2.50 3.00 392 148 0 23 4 53 31 10 15 11 . 1 37.8 50.4
shell 3.00 3.50 670 192 0 0 5 94 23 12 33 18 . 7 28.7 39.8
shell 3.50 4.00 991 177 0 0 0 55 33 6 40 29 . 14 17.9 30.6
shell 4.00 4.50 1719 110 0 0 0 2 23 2 53 26 . 4 6.4 20.4
shell 4.50 5.00 2353 67 0 0 0 0 2 0 33 21 . 11 2.8 14.0
shell 5.00 5.50 2763 45 0 0 0 0 0 0 28 17 . 0 1.6 10.3
shell 5.50 6.00 3206 15 0 0 0 0 0 1 3 8 . 3 0.5 7.7
shell 6.00 6.50 3722 4 0 0 0 0 0 0 1 2 . 1 0.1 6.0
shell 6.50 7.00 4241 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7
shell 7.00 7.50 4655 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9
shell 7.50 8.00 5038 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
shell 8.00 8.50 5627 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7
shell 8.50 9.00 6074 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3
sums . . 41761 964 0 132 28 240 129 40 212 141 . 42 . .
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 0 3 0 0.0 -2.4 >sigma
1 2 GLY 3 5 10 3 30.0 -0.1 .
1 3 LYS 7 8 17 7 41.2 0.7 .
1 4 ILE 6 19 55 17 30.9 -0.1 .
1 5 ILE 6 14 43 11 25.6 -0.5 .
1 6 PHE 7 13 59 10 16.9 -1.1 >sigma
1 7 TYR 6 8 48 8 16.7 -1.1 >sigma
1 8 GLU 5 13 26 10 38.5 0.5 .
1 9 ASP 4 7 21 5 23.8 -0.6 .
1 10 ARG 7 0 15 0 0.0 -2.4 >sigma
1 11 ASN 6 2 11 1 9.1 -1.7 >sigma
1 12 PHE 7 7 37 6 16.2 -1.2 >sigma
1 13 GLY 3 0 13 0 0.0 -2.4 >sigma
1 14 GLY 3 5 11 4 36.4 0.3 .
1 15 ARG 7 7 16 4 25.0 -0.5 .
1 16 TYR 6 9 23 8 34.8 0.2 .
1 17 HIS 6 8 24 7 29.2 -0.2 .
1 18 GLU 5 4 21 4 19.0 -1.0 .
1 19 CYS 4 9 20 7 35.0 0.2 .
1 20 MET 6 6 14 5 35.7 0.3 .
1 21 SER 4 11 11 8 72.7 3.1 >sigma
1 22 ASP 4 7 19 6 31.6 -0.0 .
1 23 CYS 4 9 15 7 46.7 1.1 >sigma
1 24 ALA 3 7 23 7 30.4 -0.1 .
1 25 ASP 4 12 13 8 61.5 2.2 >sigma
1 26 LEU 7 17 51 16 31.4 -0.0 .
1 27 HIS 6 9 21 6 28.6 -0.2 .
1 28 SER 4 5 9 2 22.2 -0.7 .
1 29 TYR 6 10 23 5 21.7 -0.8 .
1 30 PHE 7 18 45 10 22.2 -0.7 .
1 31 ASN 6 4 10 4 40.0 0.6 .
1 32 ARG 7 11 21 8 38.1 0.5 .
1 33 CYS 4 11 27 8 29.6 -0.2 .
1 34 HIS 6 12 23 9 39.1 0.5 .
1 35 SER 4 7 23 6 26.1 -0.4 .
1 36 ILE 6 22 47 17 36.2 0.3 .
1 37 ARG 7 6 42 6 14.3 -1.3 >sigma
1 38 VAL 5 29 49 23 46.9 1.1 >sigma
1 39 GLU 5 11 13 6 46.2 1.1 >sigma
1 40 SER 4 15 25 14 56.0 1.8 >sigma
1 41 GLY 3 6 11 4 36.4 0.3 .
1 42 CYS 4 8 15 7 46.7 1.1 >sigma
1 43 PHE 7 21 48 14 29.2 -0.2 .
1 44 MET 6 16 47 11 23.4 -0.6 .
1 45 VAL 5 27 52 24 46.2 1.1 >sigma
1 46 TYR 6 19 60 18 30.0 -0.1 .
1 47 ASP 4 13 29 11 37.9 0.5 .
1 48 ARG 7 11 40 9 22.5 -0.7 .
1 49 THR 4 15 33 8 24.2 -0.6 .
1 50 ASN 6 9 18 8 44.4 0.9 .
1 51 PHE 7 13 42 12 28.6 -0.2 .
1 52 MET 6 9 24 5 20.8 -0.8 .
1 53 GLY 3 6 19 5 26.3 -0.4 .
1 54 ARG 7 9 26 6 23.1 -0.7 .
1 55 GLN 7 10 28 7 25.0 -0.5 .
1 56 TYR 6 24 33 16 48.5 1.3 >sigma
1 57 PHE 7 18 27 11 40.7 0.7 .
1 58 LEU 7 17 39 15 38.5 0.5 .
1 59 ARG 7 7 14 6 42.9 0.8 .
1 60 ARG 7 11 28 8 28.6 -0.2 .
1 61 GLY 3 6 11 4 36.4 0.3 .
1 62 GLU 5 7 16 7 43.8 0.9 .
1 63 TYR 6 22 41 18 43.9 0.9 .
1 64 PRO 5 5 16 4 25.0 -0.5 .
1 65 ASP 4 6 11 4 36.4 0.3 .
1 66 TYR 6 11 43 9 20.9 -0.8 .
1 67 MET 6 17 31 12 38.7 0.5 .
1 68 ARG 7 3 15 3 20.0 -0.9 .
1 69 THR 4 10 16 6 37.5 0.4 .
1 70 MET 6 12 37 8 21.6 -0.8 .
1 71 GLY 3 6 11 5 45.5 1.0 >sigma
1 72 MET 6 20 35 14 40.0 0.6 .
1 73 ASN 6 3 6 3 50.0 1.4 >sigma
1 74 ASP 4 9 11 5 45.5 1.0 >sigma
1 75 CYS 4 8 30 6 20.0 -0.9 .
1 76 VAL 5 23 45 17 37.8 0.4 .
1 77 ARG 7 6 41 4 9.8 -1.7 >sigma
1 78 SER 4 18 38 15 39.5 0.6 .
1 79 CYS 4 20 35 17 48.6 1.3 >sigma
1 80 ARG 7 11 33 8 24.2 -0.6 .
1 81 MET 6 14 26 9 34.6 0.2 .
1 82 ILE 6 21 38 16 42.1 0.8 .
1 83 PRO 5 2 14 2 14.3 -1.3 >sigma
1 84 LEU 7 4 7 3 42.9 0.8 .
1 85 HIS 6 2 6 2 33.3 0.1 .
1 86 HIS 6 2 6 1 16.7 -1.1 >sigma
1 87 GLY 3 3 8 3 37.5 0.4 .
1 88 SER 4 6 10 4 40.0 0.6 .
1 89 PHE 7 11 33 9 27.3 -0.3 .
1 90 LYS 7 6 42 5 11.9 -1.5 >sigma
1 91 MET 6 24 42 18 42.9 0.8 .
1 92 ARG 7 8 24 4 16.7 -1.1 >sigma
1 93 LEU 7 27 48 17 35.4 0.3 .
1 94 TYR 6 10 44 10 22.7 -0.7 .
1 95 GLU 5 9 37 9 24.3 -0.6 .
1 96 HIS 6 13 29 9 31.0 -0.1 .
1 97 SER 4 6 18 4 22.2 -0.7 .
1 98 ASP 4 6 18 5 27.8 -0.3 .
1 99 MET 6 12 26 8 30.8 -0.1 .
1 100 GLY 3 6 15 5 33.3 0.1 .
1 101 GLY 3 7 20 6 30.0 -0.1 .
1 102 ARG 7 7 22 5 22.7 -0.7 .
1 103 MET 6 6 15 5 33.3 0.1 .
1 104 MET 6 17 46 11 23.9 -0.6 .
1 105 GLU 5 5 17 3 17.6 -1.1 >sigma
1 106 LEU 7 24 51 16 31.4 -0.0 .
1 107 MET 6 8 22 6 27.3 -0.3 .
1 108 ASP 4 6 15 5 33.3 0.1 .
1 109 ASP 4 4 15 4 26.7 -0.4 .
1 110 CYS 4 9 30 8 26.7 -0.4 .
1 111 PRO 5 4 20 4 20.0 -0.9 .
1 112 ASN 6 6 15 4 26.7 -0.4 .
1 113 LEU 7 25 58 16 27.6 -0.3 .
1 114 MET 6 9 19 8 42.1 0.8 .
1 115 ASP 4 5 15 3 20.0 -0.9 .
1 116 ARG 7 7 24 6 25.0 -0.5 .
1 117 PHE 7 17 46 13 28.3 -0.3 .
1 118 ASN 6 8 11 8 72.7 3.1 >sigma
1 119 MET 6 18 34 16 47.1 1.1 >sigma
1 120 SER 4 9 15 5 33.3 0.1 .
1 121 ASP 4 9 16 7 43.8 0.9 .
1 122 PHE 7 19 57 14 24.6 -0.5 .
1 123 HIS 6 6 26 4 15.4 -1.2 >sigma
1 124 SER 4 10 30 8 26.7 -0.4 .
1 125 CYS 4 13 25 10 40.0 0.6 .
1 126 HIS 6 10 29 8 27.6 -0.3 .
1 127 VAL 5 27 51 19 37.3 0.4 .
1 128 MET 6 6 22 5 22.7 -0.7 .
1 129 ASP 4 6 24 5 20.8 -0.8 .
1 130 GLY 3 6 15 3 20.0 -0.9 .
1 131 HIS 6 9 30 6 20.0 -0.9 .
1 132 TRP 10 35 65 26 40.0 0.6 .
1 133 LEU 7 28 51 17 33.3 0.1 .
1 134 VAL 5 33 52 23 44.2 0.9 .
1 135 TYR 6 15 58 12 20.7 -0.8 .
1 136 GLU 5 9 36 7 19.4 -0.9 .
1 137 GLN 7 11 28 9 32.1 0.0 .
1 138 PRO 5 7 20 5 25.0 -0.5 .
1 139 ASN 6 6 15 5 33.3 0.1 .
1 140 TYR 6 10 34 10 29.4 -0.2 .
1 141 THR 4 5 17 5 29.4 -0.2 .
1 142 GLY 3 6 16 5 31.3 -0.0 .
1 143 ARG 7 6 21 3 14.3 -1.3 >sigma
1 144 GLN 7 7 20 4 20.0 -0.9 .
1 145 PHE 7 14 43 8 18.6 -1.0 .
1 146 TYR 6 16 41 12 29.3 -0.2 .
1 147 LEU 7 31 54 20 37.0 0.4 .
1 148 ARG 7 5 25 4 16.0 -1.2 >sigma
1 149 PRO 5 6 22 6 27.3 -0.3 .
1 150 GLY 3 4 9 3 33.3 0.1 .
1 151 GLU 5 5 15 5 33.3 0.1 .
1 152 TYR 6 16 50 12 24.0 -0.6 .
1 153 ARG 7 10 25 7 28.0 -0.3 .
1 154 SER 4 12 24 9 37.5 0.4 .
1 155 TYR 6 16 34 10 29.4 -0.2 .
1 156 ASN 6 11 14 8 57.1 1.9 >sigma
1 157 ASP 4 8 25 7 28.0 -0.3 .
1 158 TRP 10 30 66 18 27.3 -0.3 .
1 159 GLY 3 6 9 6 66.7 2.6 >sigma
1 160 GLY 3 10 21 8 38.1 0.5 .
1 161 VAL 5 4 18 3 16.7 -1.1 >sigma
1 162 THR 4 9 17 6 35.3 0.3 .
1 163 SER 4 13 21 10 47.6 1.2 >sigma
1 164 ARG 7 8 13 5 38.5 0.5 .
1 165 MET 6 14 36 12 33.3 0.1 .
1 166 GLY 3 8 19 6 31.6 -0.0 .
1 167 SER 4 16 35 11 31.4 -0.0 .
1 168 ILE 6 39 62 28 45.2 1.0 >sigma
1 169 ARG 7 11 34 6 17.6 -1.1 >sigma
1 170 ARG 7 9 27 7 25.9 -0.4 .
1 171 ILE 6 24 42 18 42.9 0.8 .
1 172 THR 4 4 6 3 50.0 1.4 >sigma
1 173 ASP 4 5 6 4 66.7 2.6 >sigma
1 174 LEU 7 3 2 2 100.0 5.1 >sigma
stop_
save_
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