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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453601 |
2yt0   |
10238 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2yt0
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 176
_NOE_completeness_stats.Total_atom_count 2602
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 919
_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 63.3
_NOE_completeness_stats.Constraint_unexpanded_count 3205
_NOE_completeness_stats.Constraint_count 3205
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2484
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 28
_NOE_completeness_stats.Constraint_intraresidue_count 752
_NOE_completeness_stats.Constraint_surplus_count 284
_NOE_completeness_stats.Constraint_observed_count 2141
_NOE_completeness_stats.Constraint_expected_count 2233
_NOE_completeness_stats.Constraint_matched_count 1414
_NOE_completeness_stats.Constraint_unmatched_count 727
_NOE_completeness_stats.Constraint_exp_nonobs_count 819
_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 679 750 458 61.1 -0.3 .
medium-range 399 419 248 59.2 -0.7 .
long-range 1063 1064 708 66.5 1.0 .
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 15 0 4 7 4 0 0 0 0 . 0 93.8 93.8
shell 2.00 2.50 300 250 0 19 123 76 29 3 0 0 . 0 83.3 83.9
shell 2.50 3.00 416 316 0 4 86 137 67 21 1 0 . 0 76.0 79.4
shell 3.00 3.50 570 383 0 0 21 149 152 46 14 1 . 0 67.2 74.0
shell 3.50 4.00 931 450 0 0 1 67 252 96 26 8 . 0 48.3 63.3
shell 4.00 4.50 1474 453 0 0 0 5 146 255 37 10 . 0 30.7 50.4
shell 4.50 5.00 1977 206 0 0 0 0 8 88 81 29 . 0 10.4 36.5
shell 5.00 5.50 2399 67 0 0 0 0 1 1 30 35 . 0 2.8 26.5
shell 5.50 6.00 2703 1 0 0 0 0 0 0 1 0 . 0 0.0 19.8
shell 6.00 6.50 3058 0 0 0 0 0 0 0 0 0 . 0 0.0 15.5
shell 6.50 7.00 3438 0 0 0 0 0 0 0 0 0 . 0 0.0 12.4
shell 7.00 7.50 3648 0 0 0 0 0 0 0 0 0 . 0 0.0 10.2
shell 7.50 8.00 4170 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5
shell 8.00 8.50 4384 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3
shell 8.50 9.00 4627 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3
sums . . 34111 2141 0 27 238 438 655 510 190 83 . 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 GLY 3 0 2 0 0.0 -2.3 >sigma
1 2 SER 4 0 4 0 0.0 -2.3 >sigma
1 3 SER 4 0 5 0 0.0 -2.3 >sigma
1 4 GLY 3 0 6 0 0.0 -2.3 >sigma
1 5 SER 4 0 6 0 0.0 -2.3 >sigma
1 6 SER 4 0 7 0 0.0 -2.3 >sigma
1 7 GLY 3 0 7 0 0.0 -2.3 >sigma
1 8 ASP 4 2 6 2 33.3 -0.9 .
1 9 ALA 3 3 6 3 50.0 -0.3 .
1 10 ALA 3 7 6 4 66.7 0.4 .
1 11 VAL 5 21 15 12 80.0 1.0 .
1 12 THR 4 24 19 16 84.2 1.1 >sigma
1 13 PRO 5 12 13 9 69.2 0.5 .
1 14 GLU 5 21 25 17 68.0 0.5 .
1 15 GLU 5 26 23 19 82.6 1.1 >sigma
1 16 ARG 7 19 21 13 61.9 0.2 .
1 17 HIS 6 25 25 15 60.0 0.1 .
1 18 LEU 7 54 58 40 69.0 0.5 .
1 19 SER 4 15 16 9 56.3 -0.0 .
1 20 LYS 7 16 23 10 43.5 -0.5 .
1 21 MET 6 41 49 29 59.2 0.1 .
1 22 GLN 7 25 33 15 45.5 -0.4 .
1 23 GLN 7 12 20 8 40.0 -0.7 .
1 24 ASN 6 15 14 9 64.3 0.3 .
1 25 GLY 3 14 20 8 40.0 -0.7 .
1 26 TYR 6 38 38 28 73.7 0.7 .
1 27 GLU 5 22 20 15 75.0 0.8 .
1 28 ASN 6 40 36 17 47.2 -0.4 .
1 29 PRO 5 9 15 6 40.0 -0.7 .
1 30 THR 4 15 19 10 52.6 -0.2 .
1 31 TYR 6 29 26 19 73.1 0.7 .
1 32 LYS 7 13 22 12 54.5 -0.1 .
1 33 PHE 7 14 24 12 50.0 -0.3 .
1 34 PHE 7 13 14 11 78.6 0.9 .
1 35 GLU 5 9 10 7 70.0 0.6 .
1 36 GLN 7 6 8 5 62.5 0.2 .
1 37 MET 6 9 12 8 66.7 0.4 .
1 38 GLN 7 3 10 3 30.0 -1.1 >sigma
1 39 ASN 6 0 9 0 0.0 -2.3 >sigma
1 40 SER 4 0 7 0 0.0 -2.3 >sigma
1 41 GLY 3 0 6 0 0.0 -2.3 >sigma
1 42 SER 4 0 7 0 0.0 -2.3 >sigma
1 43 SER 4 0 8 0 0.0 -2.3 >sigma
1 44 GLY 3 0 7 0 0.0 -2.3 >sigma
1 45 SER 4 0 7 0 0.0 -2.3 >sigma
1 46 SER 4 0 8 0 0.0 -2.3 >sigma
1 47 GLY 3 0 7 0 0.0 -2.3 >sigma
1 48 SER 4 0 6 0 0.0 -2.3 >sigma
1 49 SER 4 0 6 0 0.0 -2.3 >sigma
1 50 GLY 3 0 5 0 0.0 -2.3 >sigma
1 51 SER 4 0 5 0 0.0 -2.3 >sigma
1 52 SER 4 0 7 0 0.0 -2.3 >sigma
1 53 GLY 3 2 7 1 14.3 -1.7 >sigma
1 54 PRO 5 4 7 3 42.9 -0.5 .
1 55 THR 4 5 9 5 55.6 -0.0 .
1 56 PRO 5 6 8 6 75.0 0.8 .
1 57 LYS 7 8 7 6 85.7 1.2 >sigma
1 58 THR 4 10 11 7 63.6 0.3 .
1 59 GLU 5 8 8 7 87.5 1.3 >sigma
1 60 LEU 7 13 13 8 61.5 0.2 .
1 61 VAL 5 24 28 19 67.9 0.5 .
1 62 GLN 7 31 31 21 67.7 0.5 .
1 63 LYS 7 25 21 14 66.7 0.4 .
1 64 PHE 7 50 38 30 78.9 0.9 .
1 65 ARG 7 17 12 9 75.0 0.8 .
1 66 VAL 5 49 45 32 71.1 0.6 .
1 67 GLN 7 56 43 37 86.0 1.2 >sigma
1 68 TYR 6 57 54 38 70.4 0.6 .
1 69 LEU 7 61 70 41 58.6 0.1 .
1 70 GLY 3 23 19 14 73.7 0.7 .
1 71 MET 6 25 28 16 57.1 0.0 .
1 72 LEU 7 63 56 46 82.1 1.0 >sigma
1 73 PRO 5 17 21 15 71.4 0.6 .
1 74 VAL 5 40 40 26 65.0 0.3 .
1 75 ASP 4 8 11 7 63.6 0.3 .
1 76 ARG 7 21 24 15 62.5 0.2 .
1 77 PRO 5 31 37 24 64.9 0.3 .
1 78 VAL 5 36 36 26 72.2 0.6 .
1 79 GLY 3 20 14 12 85.7 1.2 >sigma
1 80 MET 6 26 41 21 51.2 -0.2 .
1 81 ASP 4 10 12 8 66.7 0.4 .
1 82 THR 4 22 24 17 70.8 0.6 .
1 83 LEU 7 44 64 34 53.1 -0.1 .
1 84 ASN 6 29 33 18 54.5 -0.1 .
1 85 SER 4 17 20 11 55.0 -0.1 .
1 86 ALA 3 42 39 28 71.8 0.6 .
1 87 ILE 6 48 61 35 57.4 0.0 .
1 88 GLU 5 21 20 13 65.0 0.3 .
1 89 ASN 6 34 34 21 61.8 0.2 .
1 90 LEU 7 47 62 31 50.0 -0.3 .
1 91 MET 6 44 36 27 75.0 0.8 .
1 92 THR 4 12 12 5 41.7 -0.6 .
1 93 SER 4 7 13 5 38.5 -0.7 .
1 94 SER 4 14 16 11 68.8 0.5 .
1 95 SER 4 18 18 13 72.2 0.6 .
1 96 LYS 7 33 30 23 76.7 0.8 .
1 97 GLU 5 15 21 11 52.4 -0.2 .
1 98 ASP 4 19 22 14 63.6 0.3 .
1 99 TRP 10 93 72 63 87.5 1.3 >sigma
1 100 PRO 5 17 14 11 78.6 0.9 .
1 101 SER 4 23 15 12 80.0 1.0 .
1 102 VAL 5 49 49 32 65.3 0.4 .
1 103 ASN 6 34 24 19 79.2 0.9 .
1 104 MET 6 48 48 31 64.6 0.3 .
1 105 ASN 6 50 32 26 81.3 1.0 >sigma
1 106 VAL 5 46 44 27 61.4 0.2 .
1 107 ALA 3 28 21 17 81.0 1.0 .
1 108 ASP 4 13 11 6 54.5 -0.1 .
1 109 ALA 3 16 18 11 61.1 0.2 .
1 110 THR 4 30 26 16 61.5 0.2 .
1 111 VAL 5 31 35 17 48.6 -0.3 .
1 112 THR 4 44 31 25 80.6 1.0 .
1 113 VAL 5 40 54 28 51.9 -0.2 .
1 114 ILE 6 60 46 29 63.0 0.3 .
1 115 SER 4 35 34 25 73.5 0.7 .
1 116 GLU 5 27 24 18 75.0 0.8 .
1 117 LYS 7 6 10 5 50.0 -0.3 .
1 118 ASN 6 13 19 9 47.4 -0.4 .
1 119 GLU 5 12 12 6 50.0 -0.3 .
1 120 GLU 5 5 11 1 9.1 -1.9 >sigma
1 121 GLU 5 30 30 20 66.7 0.4 .
1 122 VAL 5 29 23 17 73.9 0.7 .
1 123 LEU 7 41 44 27 61.4 0.2 .
1 124 VAL 5 47 39 32 82.1 1.0 >sigma
1 125 GLU 5 19 18 10 55.6 -0.0 .
1 126 CYS 4 33 22 19 86.4 1.2 >sigma
1 127 ARG 7 22 41 17 41.5 -0.6 .
1 128 VAL 5 44 41 24 58.5 0.1 .
1 129 ARG 7 17 26 13 50.0 -0.3 .
1 130 PHE 7 27 32 19 59.4 0.1 .
1 131 LEU 7 53 55 38 69.1 0.5 .
1 132 SER 4 29 24 18 75.0 0.8 .
1 133 PHE 7 61 71 40 56.3 -0.0 .
1 134 MET 6 51 58 36 62.1 0.2 .
1 135 GLY 3 25 25 15 60.0 0.1 .
1 136 VAL 5 55 52 36 69.2 0.5 .
1 137 GLY 3 15 23 11 47.8 -0.3 .
1 138 LYS 7 10 9 7 77.8 0.9 .
1 139 ASP 4 19 23 17 73.9 0.7 .
1 140 VAL 5 42 40 27 67.5 0.4 .
1 141 HIS 6 30 33 21 63.6 0.3 .
1 142 THR 4 37 39 29 74.4 0.7 .
1 143 PHE 7 63 51 40 78.4 0.9 .
1 144 ALA 3 38 29 24 82.8 1.1 >sigma
1 145 PHE 7 64 66 49 74.2 0.7 .
1 146 ILE 6 59 57 37 64.9 0.3 .
1 147 MET 6 43 34 24 70.6 0.6 .
1 148 ASP 4 22 17 14 82.4 1.1 >sigma
1 149 THR 4 16 16 11 68.8 0.5 .
1 150 GLY 3 7 11 4 36.4 -0.8 .
1 151 ASN 6 9 8 4 50.0 -0.3 .
1 152 GLN 7 20 11 9 81.8 1.0 >sigma
1 153 ARG 7 17 11 7 63.6 0.3 .
1 154 PHE 7 51 34 29 85.3 1.2 >sigma
1 155 GLU 5 29 25 19 76.0 0.8 .
1 156 CYS 4 36 25 21 84.0 1.1 >sigma
1 157 HIS 6 36 27 20 74.1 0.7 .
1 158 VAL 5 57 57 33 57.9 0.1 .
1 159 PHE 7 62 58 39 67.2 0.4 .
1 160 TRP 10 57 51 37 72.5 0.7 .
1 161 CYS 4 26 25 16 64.0 0.3 .
1 162 GLU 5 12 17 11 64.7 0.3 .
1 163 PRO 5 7 11 6 54.5 -0.1 .
1 164 ASN 6 31 35 21 60.0 0.1 .
1 165 ALA 3 40 40 29 72.5 0.7 .
1 166 ALA 3 28 27 22 81.5 1.0 >sigma
1 167 ASN 6 15 16 10 62.5 0.2 .
1 168 VAL 5 40 41 29 70.7 0.6 .
1 169 SER 4 27 27 17 63.0 0.3 .
1 170 GLU 5 13 21 9 42.9 -0.5 .
1 171 ALA 3 26 26 18 69.2 0.5 .
1 172 VAL 5 29 39 22 56.4 0.0 .
1 173 GLN 7 23 31 18 58.1 0.1 .
1 174 ALA 3 8 15 6 40.0 -0.7 .
1 175 ALA 3 17 20 13 65.0 0.3 .
1 176 CYS 4 14 15 11 73.3 0.7 .
stop_
save_
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