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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420123 |
2ee4   |
10144 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ee4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 209
_NOE_completeness_stats.Total_atom_count 3340
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1168
_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 66.6
_NOE_completeness_stats.Constraint_unexpanded_count 5715
_NOE_completeness_stats.Constraint_count 5715
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3937
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 73
_NOE_completeness_stats.Constraint_intraresidue_count 1215
_NOE_completeness_stats.Constraint_surplus_count 375
_NOE_completeness_stats.Constraint_observed_count 4052
_NOE_completeness_stats.Constraint_expected_count 3606
_NOE_completeness_stats.Constraint_matched_count 2402
_NOE_completeness_stats.Constraint_unmatched_count 1650
_NOE_completeness_stats.Constraint_exp_nonobs_count 1204
_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 1225 1112 729 65.6 -0.6 .
medium-range 1339 1001 691 69.0 1.0 >sigma
long-range 1488 1493 982 65.8 -0.5 .
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 63 56 0 10 28 12 4 2 0 0 . 0 88.9 88.9
shell 2.00 2.50 428 370 0 23 153 128 50 14 2 0 . 0 86.4 86.8
shell 2.50 3.00 691 553 0 14 181 198 104 46 10 0 . 0 80.0 82.8
shell 3.00 3.50 894 593 0 0 54 225 212 78 20 4 . 0 66.3 75.7
shell 3.50 4.00 1530 830 0 0 0 173 384 209 60 4 . 0 54.2 66.6
shell 4.00 4.50 2226 897 0 0 0 2 278 485 109 23 . 0 40.3 56.6
shell 4.50 5.00 2942 525 0 0 0 0 8 252 211 54 . 0 17.8 43.6
shell 5.00 5.50 3555 213 0 0 0 0 0 6 89 118 . 0 6.0 32.7
shell 5.50 6.00 4132 14 0 0 0 0 0 1 6 7 . 0 0.3 24.6
shell 6.00 6.50 4699 1 0 0 0 0 0 0 1 0 . 0 0.0 19.1
shell 6.50 7.00 5269 0 0 0 0 0 0 0 0 0 . 0 0.0 15.3
shell 7.00 7.50 5541 0 0 0 0 0 0 0 0 0 . 0 0.0 12.7
shell 7.50 8.00 6225 0 0 0 0 0 0 0 0 0 . 0 0.0 10.6
shell 8.00 8.50 6824 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0
shell 8.50 9.00 7338 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7
sums . . 52357 4052 0 47 416 738 1,040 1,093 508 210 . 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 -3.5 >sigma
1 2 SER 4 0 6 0 0.0 -3.5 >sigma
1 3 SER 4 0 8 0 0.0 -3.5 >sigma
1 4 GLY 3 0 7 0 0.0 -3.5 >sigma
1 5 SER 4 0 7 0 0.0 -3.5 >sigma
1 6 SER 4 6 10 2 20.0 -2.4 >sigma
1 7 GLY 3 4 7 3 42.9 -1.2 >sigma
1 8 TRP 10 39 38 26 68.4 0.2 .
1 9 GLU 5 10 8 7 87.5 1.2 >sigma
1 10 SER 4 17 22 13 59.1 -0.3 .
1 11 ASN 6 7 8 5 62.5 -0.1 .
1 12 TYR 6 19 23 14 60.9 -0.2 .
1 13 PHE 7 39 46 24 52.2 -0.7 .
1 14 GLY 3 10 6 5 83.3 1.0 .
1 15 MET 6 18 24 13 54.2 -0.6 .
1 16 PRO 5 30 28 16 57.1 -0.4 .
1 17 LEU 7 70 73 43 58.9 -0.3 .
1 18 GLN 7 52 35 29 82.9 1.0 .
1 19 ASP 4 32 24 14 58.3 -0.4 .
1 20 LEU 7 57 43 28 65.1 -0.0 .
1 21 VAL 5 44 39 27 69.2 0.2 .
1 22 THR 4 23 17 15 88.2 1.2 >sigma
1 23 ALA 3 15 9 7 77.8 0.7 .
1 24 GLU 5 19 17 11 64.7 -0.0 .
1 25 LYS 7 23 20 15 75.0 0.5 .
1 26 PRO 5 26 22 20 90.9 1.4 >sigma
1 27 ILE 6 67 51 43 84.3 1.0 >sigma
1 28 PRO 5 54 45 33 73.3 0.4 .
1 29 LEU 7 34 35 20 57.1 -0.4 .
1 30 PHE 7 56 61 39 63.9 -0.1 .
1 31 VAL 5 66 61 48 78.7 0.7 .
1 32 GLU 5 40 30 24 80.0 0.8 .
1 33 LYS 7 43 57 27 47.4 -1.0 .
1 34 CYS 4 52 34 28 82.4 0.9 .
1 35 VAL 5 81 59 52 88.1 1.2 >sigma
1 36 GLU 5 30 22 17 77.3 0.7 .
1 37 PHE 7 59 58 37 63.8 -0.1 .
1 38 ILE 6 56 68 38 55.9 -0.5 .
1 39 GLU 5 29 39 22 56.4 -0.5 .
1 40 ASP 4 16 17 12 70.6 0.3 .
1 41 THR 4 18 17 11 64.7 -0.0 .
1 42 GLY 3 5 8 1 12.5 -2.8 >sigma
1 43 LEU 7 23 48 17 35.4 -1.6 >sigma
1 44 CYS 4 27 27 18 66.7 0.1 .
1 45 THR 4 31 23 17 73.9 0.5 .
1 46 GLU 5 34 20 19 95.0 1.6 >sigma
1 47 GLY 3 30 27 17 63.0 -0.1 .
1 48 LEU 7 47 59 28 47.5 -1.0 .
1 49 TYR 6 57 63 38 60.3 -0.3 .
1 50 ARG 7 29 31 15 48.4 -0.9 .
1 51 VAL 5 31 30 19 63.3 -0.1 .
1 52 SER 4 7 7 5 71.4 0.3 .
1 53 GLY 3 12 14 8 57.1 -0.4 .
1 54 ASN 6 9 11 6 54.5 -0.6 .
1 55 LYS 7 20 20 10 50.0 -0.8 .
1 56 THR 4 29 19 15 78.9 0.7 .
1 57 ASP 4 34 28 18 64.3 -0.0 .
1 58 GLN 7 57 48 36 75.0 0.5 .
1 59 ASP 4 30 16 12 75.0 0.5 .
1 60 ASN 6 44 34 22 64.7 -0.0 .
1 61 ILE 6 68 65 38 58.5 -0.4 .
1 62 GLN 7 44 45 28 62.2 -0.2 .
1 63 LYS 7 48 36 25 69.4 0.2 .
1 64 GLN 7 48 36 25 69.4 0.2 .
1 65 PHE 7 62 65 34 52.3 -0.7 .
1 66 ASP 4 35 23 17 73.9 0.5 .
1 67 GLN 7 21 22 11 50.0 -0.8 .
1 68 ASP 4 33 17 14 82.4 0.9 .
1 69 HIS 6 23 22 10 45.5 -1.1 >sigma
1 70 ASN 6 13 16 5 31.3 -1.8 >sigma
1 71 ILE 6 64 53 35 66.0 0.0 .
1 72 ASN 6 40 28 23 82.1 0.9 .
1 73 LEU 7 62 65 34 52.3 -0.7 .
1 74 VAL 5 42 29 22 75.9 0.6 .
1 75 SER 4 30 21 17 81.0 0.8 .
1 76 MET 6 53 41 33 80.5 0.8 .
1 77 GLU 5 19 9 9 100.0 1.9 >sigma
1 78 VAL 5 64 48 34 70.8 0.3 .
1 79 THR 4 25 20 14 70.0 0.3 .
1 80 VAL 5 24 40 19 47.5 -1.0 .
1 81 ASN 6 34 38 25 65.8 0.0 .
1 82 ALA 3 47 32 26 81.3 0.9 .
1 83 VAL 5 63 57 35 61.4 -0.2 .
1 84 ALA 3 46 37 29 78.4 0.7 .
1 85 GLY 3 33 20 16 80.0 0.8 .
1 86 ALA 3 51 36 27 75.0 0.5 .
1 87 LEU 7 86 64 52 81.3 0.9 .
1 88 LYS 7 57 55 34 61.8 -0.2 .
1 89 ALA 3 23 21 13 61.9 -0.2 .
1 90 PHE 7 69 60 43 71.7 0.3 .
1 91 PHE 7 90 60 52 86.7 1.2 >sigma
1 92 ALA 3 20 15 10 66.7 0.1 .
1 93 ASP 4 16 11 6 54.5 -0.6 .
1 94 LEU 7 45 44 26 59.1 -0.3 .
1 95 PRO 5 19 20 14 70.0 0.3 .
1 96 ASP 4 17 11 10 90.9 1.4 >sigma
1 97 PRO 5 23 24 14 58.3 -0.4 .
1 98 LEU 7 69 70 46 65.7 0.0 .
1 99 ILE 6 55 60 38 63.3 -0.1 .
1 100 PRO 5 31 35 22 62.9 -0.1 .
1 101 TYR 6 21 21 15 71.4 0.3 .
1 102 SER 4 18 17 12 70.6 0.3 .
1 103 LEU 7 66 75 43 57.3 -0.4 .
1 104 HIS 6 52 37 26 70.3 0.3 .
1 105 PRO 5 30 26 18 69.2 0.2 .
1 106 GLU 5 36 37 20 54.1 -0.6 .
1 107 LEU 7 57 68 31 45.6 -1.1 >sigma
1 108 LEU 7 64 54 37 68.5 0.2 .
1 109 GLU 5 32 30 15 50.0 -0.8 .
1 110 ALA 3 43 34 23 67.6 0.1 .
1 111 ALA 3 48 35 24 68.6 0.2 .
1 112 LYS 7 37 45 23 51.1 -0.8 .
1 113 ILE 6 61 53 35 66.0 0.0 .
1 114 PRO 5 13 14 9 64.3 -0.0 .
1 115 ASP 4 30 23 15 65.2 0.0 .
1 116 LYS 7 23 41 15 36.6 -1.5 >sigma
1 117 THR 4 37 31 20 64.5 -0.0 .
1 118 GLU 5 29 32 18 56.3 -0.5 .
1 119 ARG 7 46 56 29 51.8 -0.7 .
1 120 LEU 7 74 69 42 60.9 -0.2 .
1 121 HIS 6 43 29 23 79.3 0.8 .
1 122 ALA 3 40 23 18 78.3 0.7 .
1 123 LEU 7 70 66 41 62.1 -0.2 .
1 124 LYS 7 53 45 28 62.2 -0.2 .
1 125 GLU 5 34 24 15 62.5 -0.1 .
1 126 ILE 6 71 69 45 65.2 0.0 .
1 127 VAL 5 65 48 38 79.2 0.8 .
1 128 LYS 7 34 27 20 74.1 0.5 .
1 129 LYS 7 41 39 27 69.2 0.2 .
1 130 PHE 7 74 58 38 65.5 0.0 .
1 131 HIS 6 39 26 22 84.6 1.0 >sigma
1 132 PRO 5 20 15 12 80.0 0.8 .
1 133 VAL 5 48 43 32 74.4 0.5 .
1 134 ASN 6 48 39 30 76.9 0.6 .
1 135 TYR 6 53 38 29 76.3 0.6 .
1 136 ASP 4 38 23 21 91.3 1.4 >sigma
1 137 VAL 5 74 61 46 75.4 0.6 .
1 138 PHE 7 82 60 47 78.3 0.7 .
1 139 ARG 7 38 38 20 52.6 -0.7 .
1 140 TYR 6 61 42 35 83.3 1.0 .
1 141 VAL 5 67 52 37 71.2 0.3 .
1 142 ILE 6 72 67 51 76.1 0.6 .
1 143 THR 4 34 23 19 82.6 0.9 .
1 144 HIS 6 62 46 38 82.6 0.9 .
1 145 LEU 7 91 63 55 87.3 1.2 >sigma
1 146 ASN 6 61 39 32 82.1 0.9 .
1 147 ARG 7 46 30 24 80.0 0.8 .
1 148 VAL 5 54 57 34 59.6 -0.3 .
1 149 SER 4 37 35 22 62.9 -0.1 .
1 150 GLN 7 28 22 15 68.2 0.2 .
1 151 GLN 7 39 40 26 65.0 -0.0 .
1 152 HIS 6 42 37 26 70.3 0.3 .
1 153 LYS 7 23 19 12 63.2 -0.1 .
1 154 ILE 6 50 40 33 82.5 0.9 .
1 155 ASN 6 59 47 37 78.7 0.7 .
1 156 LEU 7 35 27 21 77.8 0.7 .
1 157 MET 6 55 54 33 61.1 -0.2 .
1 158 THR 4 43 32 28 87.5 1.2 >sigma
1 159 ALA 3 56 36 31 86.1 1.1 >sigma
1 160 ASP 4 30 22 18 81.8 0.9 .
1 161 ASN 6 46 29 27 93.1 1.5 >sigma
1 162 LEU 7 75 69 47 68.1 0.2 .
1 163 SER 4 45 36 31 86.1 1.1 >sigma
1 164 ILE 6 37 38 25 65.8 0.0 .
1 165 CYS 4 33 24 17 70.8 0.3 .
1 166 PHE 7 79 69 55 79.7 0.8 .
1 167 TRP 10 51 60 33 55.0 -0.5 .
1 168 PRO 5 16 23 9 39.1 -1.4 >sigma
1 169 THR 4 34 27 20 74.1 0.5 .
1 170 LEU 7 77 63 43 68.3 0.2 .
1 171 MET 6 44 50 29 58.0 -0.4 .
1 172 ARG 7 9 24 4 16.7 -2.6 >sigma
1 173 PRO 5 12 19 10 52.6 -0.7 .
1 174 ASP 4 13 7 6 85.7 1.1 >sigma
1 175 PHE 7 15 11 7 63.6 -0.1 .
1 176 GLU 5 11 11 9 81.8 0.9 .
1 177 ASN 6 12 9 7 77.8 0.7 .
1 178 ARG 7 7 8 4 50.0 -0.8 .
1 179 GLU 5 6 8 5 62.5 -0.1 .
1 180 PHE 7 16 16 12 75.0 0.5 .
1 181 LEU 7 11 17 9 52.9 -0.7 .
1 182 SER 4 2 9 1 11.1 -2.9 >sigma
1 183 THR 4 7 9 3 33.3 -1.7 >sigma
1 184 THR 4 16 19 10 52.6 -0.7 .
1 185 LYS 7 0 7 0 0.0 -3.5 >sigma
1 186 ILE 6 38 54 28 51.9 -0.7 .
1 187 HIS 6 14 27 10 37.0 -1.5 >sigma
1 188 GLN 7 29 25 16 64.0 -0.1 .
1 189 SER 4 21 21 14 66.7 0.1 .
1 190 VAL 5 33 44 22 50.0 -0.8 .
1 191 VAL 5 66 49 40 81.6 0.9 .
1 192 GLU 5 50 41 33 80.5 0.8 .
1 193 THR 4 46 33 25 75.8 0.6 .
1 194 PHE 7 91 66 57 86.4 1.1 >sigma
1 195 ILE 6 90 73 56 76.7 0.6 .
1 196 GLN 7 46 38 27 71.1 0.3 .
1 197 GLN 7 71 66 41 62.1 -0.2 .
1 198 CYS 4 47 35 29 82.9 1.0 .
1 199 GLN 7 50 36 27 75.0 0.5 .
1 200 PHE 7 46 62 30 48.4 -0.9 .
1 201 PHE 7 78 67 45 67.2 0.1 .
1 202 PHE 7 35 55 24 43.6 -1.2 >sigma
1 203 TYR 6 45 29 22 75.9 0.6 .
1 204 ASN 6 16 9 7 77.8 0.7 .
1 205 GLY 3 29 19 17 89.5 1.3 >sigma
1 206 GLU 5 22 10 8 80.0 0.8 .
1 207 ILE 6 51 45 27 60.0 -0.3 .
1 208 VAL 5 47 31 26 83.9 1.0 >sigma
1 209 GLU 5 13 9 7 77.8 0.7 .
stop_
save_
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