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 |
|
|
458313 |
2krf   |
16636 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2krf
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 146
_NOE_completeness_stats.Total_atom_count 2178
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 764
_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 3471
_NOE_completeness_stats.Constraint_count 12442
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3646
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 144
_NOE_completeness_stats.Constraint_intraresidue_count 1188
_NOE_completeness_stats.Constraint_surplus_count 2718
_NOE_completeness_stats.Constraint_observed_count 8392
_NOE_completeness_stats.Constraint_expected_count 2818
_NOE_completeness_stats.Constraint_matched_count 1145
_NOE_completeness_stats.Constraint_unmatched_count 7247
_NOE_completeness_stats.Constraint_exp_nonobs_count 1673
_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 854 779 479 61.5 1.3 >sigma
medium-range 1427 870 343 39.4 -0.0 .
long-range 2131 949 257 27.1 -0.7 .
intermolecular 3980 220 66 30.0 -0.6 .
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 2.00 117 56 39 9 3 1 0 0 0 0 . 4 47.9 47.9
shell 2.00 2.50 359 222 189 7 6 0 0 2 3 0 . 15 61.8 58.4
shell 2.50 3.00 475 247 51 49 38 16 3 2 4 2 . 82 52.0 55.2
shell 3.00 3.50 688 246 15 39 54 17 14 13 7 3 . 84 35.8 47.0
shell 3.50 4.00 1179 374 15 34 86 51 19 19 6 3 . 141 31.7 40.6
shell 4.00 4.50 1748 471 11 22 38 47 55 33 27 9 . 229 26.9 35.4
shell 4.50 5.00 2192 398 8 11 15 31 41 36 18 11 . 227 18.2 29.8
shell 5.00 5.50 2693 474 5 9 27 28 39 26 40 12 . 288 17.6 26.3
shell 5.50 6.00 2982 373 21 6 10 13 22 27 23 9 . 242 12.5 23.0
shell 6.00 6.50 3360 285 19 7 11 9 19 15 12 7 . 186 8.5 19.9
shell 6.50 7.00 3723 187 17 9 15 2 11 10 14 3 . 106 5.0 17.1
shell 7.00 7.50 4061 158 15 13 12 9 5 7 13 11 . 73 3.9 14.8
shell 7.50 8.00 4434 142 21 12 18 10 3 0 8 2 . 68 3.2 13.0
shell 8.00 8.50 4724 150 21 17 20 6 3 4 8 0 . 71 3.2 11.6
shell 8.50 9.00 4950 125 21 21 18 12 6 5 0 0 . 42 2.5 10.4
sums . . 37685 3908 468 265 371 252 240 199 183 72 . 1,858 . .
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 5 SER 4 19 9 3 33.3 -0.8 .
1 6 SER 4 24 10 3 30.0 -1.0 >sigma
1 7 GLN 7 37 14 3 21.4 -1.7 >sigma
1 8 LYS 7 133 40 11 27.5 -1.2 >sigma
1 9 GLU 5 134 28 12 42.9 0.0 .
1 10 GLN 7 103 55 13 23.6 -1.5 >sigma
1 11 ASP 4 101 29 14 48.3 0.5 .
1 12 VAL 5 158 32 15 46.9 0.3 .
1 13 LEU 7 165 64 18 28.1 -1.2 >sigma
1 14 THR 4 67 18 8 44.4 0.1 .
1 15 PRO 5 27 13 2 15.4 -2.2 >sigma
1 16 ARG 7 165 42 16 38.1 -0.4 .
1 17 GLU 5 159 45 19 42.2 -0.0 .
1 18 CYS 4 165 25 14 56.0 1.1 >sigma
1 19 LEU 7 199 35 16 45.7 0.2 .
1 20 ILE 6 188 82 27 32.9 -0.8 .
1 21 LEU 7 228 73 31 42.5 -0.0 .
1 22 GLN 7 133 38 18 47.4 0.4 .
1 23 GLU 5 146 52 22 42.3 -0.0 .
1 24 VAL 5 273 74 32 43.2 0.0 .
1 25 GLU 5 218 52 22 42.3 -0.0 .
1 26 LYS 7 128 40 12 30.0 -1.0 >sigma
1 27 GLY 3 93 27 12 44.4 0.1 .
1 28 PHE 7 74 42 13 31.0 -0.9 .
1 29 THR 4 95 43 18 41.9 -0.1 .
1 30 ASN 6 148 49 23 46.9 0.3 .
1 31 GLN 7 116 40 20 50.0 0.6 .
1 32 GLU 5 171 41 18 43.9 0.1 .
1 33 ILE 6 269 92 45 48.9 0.5 .
1 34 ALA 3 119 45 29 64.4 1.8 >sigma
1 35 ASP 4 92 19 11 57.9 1.2 >sigma
1 36 ALA 3 96 19 11 57.9 1.2 >sigma
1 37 LEU 7 169 55 15 27.3 -1.2 >sigma
1 38 HIS 6 70 9 6 66.7 1.9 >sigma
1 39 LEU 7 126 55 11 20.0 -1.8 >sigma
1 40 SER 4 100 34 17 50.0 0.6 .
1 41 LYS 7 174 48 23 47.9 0.4 .
1 42 ARG 7 160 26 14 53.8 0.9 .
1 43 SER 4 66 35 16 45.7 0.2 .
1 44 ILE 6 227 85 39 45.9 0.3 .
1 45 GLU 5 113 31 18 58.1 1.2 >sigma
1 46 TYR 6 88 18 12 66.7 1.9 >sigma
1 47 SER 4 43 32 7 21.9 -1.7 >sigma
1 48 LEU 7 211 72 25 34.7 -0.6 .
1 49 THR 4 105 22 12 54.5 1.0 .
1 50 SER 4 76 24 10 41.7 -0.1 .
1 51 ILE 6 203 74 23 31.1 -0.9 .
1 52 PHE 7 103 34 16 47.1 0.4 .
1 53 ASN 6 71 22 10 45.5 0.2 .
1 54 LYS 7 95 36 17 47.2 0.4 .
1 55 LEU 7 123 73 22 30.1 -1.0 >sigma
1 56 ASN 6 49 10 8 80.0 3.0 >sigma
1 57 VAL 5 152 64 27 42.2 -0.0 .
1 58 GLY 3 76 25 10 40.0 -0.2 .
1 59 SER 4 48 28 10 35.7 -0.6 .
1 60 ARG 7 199 58 21 36.2 -0.5 .
1 61 THR 4 137 51 20 39.2 -0.3 .
1 62 GLU 5 158 55 31 56.4 1.1 >sigma
1 63 ALA 3 113 41 20 48.8 0.5 .
1 64 VAL 5 185 68 24 35.3 -0.6 .
1 65 LEU 7 192 73 27 37.0 -0.5 .
1 66 ILE 6 179 57 23 40.4 -0.2 .
1 67 ALA 3 103 39 23 59.0 1.3 >sigma
1 68 LYS 7 163 71 33 46.5 0.3 .
1 69 SER 4 59 26 8 30.8 -1.0 .
1 70 ASP 4 67 26 13 50.0 0.6 .
1 71 GLY 3 42 10 7 70.0 2.2 >sigma
1 72 VAL 5 144 37 18 48.6 0.5 .
1 73 LEU 7 26 13 7 53.8 0.9 .
2 5 SER 4 17 9 3 33.3 -0.8 .
2 6 SER 4 24 10 2 20.0 -1.8 >sigma
2 7 GLN 7 28 14 3 21.4 -1.7 >sigma
2 8 LYS 7 130 41 15 36.6 -0.5 .
2 9 GLU 5 141 31 13 41.9 -0.1 .
2 10 GLN 7 108 54 14 25.9 -1.4 >sigma
2 11 ASP 4 104 28 14 50.0 0.6 .
2 12 VAL 5 118 31 15 48.4 0.5 .
2 13 LEU 7 139 66 16 24.2 -1.5 >sigma
2 14 THR 4 64 17 8 47.1 0.4 .
2 15 PRO 5 36 13 3 23.1 -1.6 >sigma
2 16 ARG 7 151 42 16 38.1 -0.4 .
2 17 GLU 5 151 42 18 42.9 0.0 .
2 18 CYS 4 160 25 13 52.0 0.8 .
2 19 LEU 7 162 38 16 42.1 -0.0 .
2 20 ILE 6 168 85 26 30.6 -1.0 .
2 21 LEU 7 183 71 28 39.4 -0.3 .
2 22 GLN 7 123 35 16 45.7 0.2 .
2 23 GLU 5 150 51 23 45.1 0.2 .
2 24 VAL 5 264 75 30 40.0 -0.2 .
2 25 GLU 5 229 52 20 38.5 -0.3 .
2 26 LYS 7 129 38 11 28.9 -1.1 >sigma
2 27 GLY 3 95 27 10 37.0 -0.5 .
2 28 PHE 7 74 40 10 25.0 -1.4 >sigma
2 29 THR 4 86 44 19 43.2 0.0 .
2 30 ASN 6 150 48 22 45.8 0.3 .
2 31 GLN 7 111 38 18 47.4 0.4 .
2 32 GLU 5 172 38 15 39.5 -0.3 .
2 33 ILE 6 250 94 39 41.5 -0.1 .
2 34 ALA 3 115 44 28 63.6 1.7 >sigma
2 35 ASP 4 85 20 11 55.0 1.0 .
2 36 ALA 3 98 19 11 57.9 1.2 >sigma
2 37 LEU 7 163 57 16 28.1 -1.2 >sigma
2 38 HIS 6 59 9 6 66.7 1.9 >sigma
2 39 LEU 7 120 54 12 22.2 -1.7 >sigma
2 40 SER 4 109 36 19 52.8 0.8 .
2 41 LYS 7 189 48 23 47.9 0.4 .
2 42 ARG 7 154 26 14 53.8 0.9 .
2 43 SER 4 60 35 14 40.0 -0.2 .
2 44 ILE 6 203 83 30 36.1 -0.5 .
2 45 GLU 5 111 31 15 48.4 0.5 .
2 46 TYR 6 75 17 11 64.7 1.8 >sigma
2 47 SER 4 43 32 7 21.9 -1.7 >sigma
2 48 LEU 7 193 74 24 32.4 -0.8 .
2 49 THR 4 104 23 11 47.8 0.4 .
2 50 SER 4 76 25 9 36.0 -0.5 .
2 51 ILE 6 164 73 18 24.7 -1.5 >sigma
2 52 PHE 7 98 35 14 40.0 -0.2 .
2 53 ASN 6 63 21 9 42.9 0.0 .
2 54 LYS 7 97 39 17 43.6 0.1 .
2 55 LEU 7 116 72 22 30.6 -1.0 .
2 56 ASN 6 49 10 8 80.0 3.0 >sigma
2 57 VAL 5 137 65 29 44.6 0.2 .
2 58 GLY 3 76 23 10 43.5 0.1 .
2 59 SER 4 46 28 11 39.3 -0.3 .
2 60 ARG 7 162 59 17 28.8 -1.1 >sigma
2 61 THR 4 131 50 21 42.0 -0.1 .
2 62 GLU 5 155 55 32 58.2 1.3 >sigma
2 63 ALA 3 105 39 17 43.6 0.1 .
2 64 VAL 5 164 66 24 36.4 -0.5 .
2 65 LEU 7 160 73 23 31.5 -0.9 .
2 66 ILE 6 170 52 20 38.5 -0.3 .
2 67 ALA 3 90 36 21 58.3 1.3 >sigma
2 68 LYS 7 167 73 33 45.2 0.2 .
2 69 SER 4 56 27 8 29.6 -1.1 >sigma
2 70 ASP 4 70 24 13 54.2 0.9 .
2 71 GLY 3 43 10 7 70.0 2.2 >sigma
2 72 VAL 5 107 37 18 48.6 0.5 .
2 73 LEU 7 26 15 7 46.7 0.3 .
stop_
save_
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