NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
369088 | 1ayk | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ayk save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 30 _NOE_completeness_stats.Residue_count 172 _NOE_completeness_stats.Total_atom_count 2568 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 903 _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 59.3 _NOE_completeness_stats.Constraint_unexpanded_count 2310 _NOE_completeness_stats.Constraint_count 2310 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1918 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 86 _NOE_completeness_stats.Constraint_intraresidue_count 450 _NOE_completeness_stats.Constraint_surplus_count 21 _NOE_completeness_stats.Constraint_observed_count 1753 _NOE_completeness_stats.Constraint_expected_count 1901 _NOE_completeness_stats.Constraint_matched_count 1127 _NOE_completeness_stats.Constraint_unmatched_count 626 _NOE_completeness_stats.Constraint_exp_nonobs_count 774 _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 682 660 476 72.1 1.0 . medium-range 423 408 232 56.9 -0.2 . long-range 648 833 419 50.3 -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 3 3 0 2 0 1 0 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 202 174 0 68 23 31 0 0 52 0 . 0 86.1 86.3 shell 2.50 3.00 366 275 0 40 36 79 0 0 120 0 . 0 75.1 79.2 shell 3.00 3.50 530 317 0 7 30 50 2 0 228 0 . 0 59.8 69.8 shell 3.50 4.00 800 358 0 0 12 10 1 0 335 0 . 0 44.8 59.3 shell 4.00 4.50 1342 343 0 0 0 5 2 0 336 0 . 0 25.6 45.3 shell 4.50 5.00 1852 206 0 0 0 0 0 0 204 0 . 2 11.1 32.9 shell 5.00 5.50 2181 72 0 0 0 0 0 0 68 0 . 4 3.3 24.0 shell 5.50 6.00 2534 5 0 0 0 0 0 0 4 0 . 1 0.2 17.9 shell 6.00 6.50 2786 0 0 0 0 0 0 0 0 0 . 0 0.0 13.9 shell 6.50 7.00 3336 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0 shell 7.00 7.50 3468 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0 shell 7.50 8.00 3898 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 8.00 8.50 4228 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4 shell 8.50 9.00 4611 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 sums . . 32137 1753 0 117 101 176 5 0 1,347 0 . 7 . . 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 VAL 5 0 4 0 0.0 -3.3 >sigma 1 2 LEU 7 3 10 2 20.0 -2.2 >sigma 1 3 THR 4 7 11 5 45.5 -0.8 . 1 4 GLU 5 5 7 4 57.1 -0.2 . 1 5 GLY 3 4 7 3 42.9 -1.0 . 1 6 ASN 6 7 6 5 83.3 1.3 >sigma 1 7 PRO 5 14 8 5 62.5 0.1 . 1 8 ARG 7 20 15 9 60.0 -0.0 . 1 9 TRP 10 34 35 19 54.3 -0.3 . 1 10 GLU 5 11 10 6 60.0 -0.0 . 1 11 GLN 7 21 22 13 59.1 -0.1 . 1 12 THR 4 20 13 10 76.9 0.9 . 1 13 HIS 6 17 13 8 61.5 0.1 . 1 14 LEU 7 40 47 25 53.2 -0.4 . 1 15 THR 4 31 27 22 81.5 1.2 >sigma 1 16 TYR 6 22 55 17 30.9 -1.6 >sigma 1 17 ARG 7 37 32 23 71.9 0.7 . 1 18 ILE 6 46 44 30 68.2 0.5 . 1 19 GLU 5 29 19 15 78.9 1.0 >sigma 1 20 ASN 6 16 13 9 69.2 0.5 . 1 21 TYR 6 29 35 20 57.1 -0.2 . 1 22 THR 4 20 30 16 53.3 -0.4 . 1 23 PRO 5 8 8 6 75.0 0.8 . 1 24 ASP 4 15 22 14 63.6 0.2 . 1 25 LEU 7 35 40 19 47.5 -0.7 . 1 26 PRO 5 17 17 11 64.7 0.3 . 1 27 ARG 7 25 27 15 55.6 -0.3 . 1 28 ALA 3 22 17 13 76.5 0.9 . 1 29 ASP 4 21 23 12 52.2 -0.4 . 1 30 VAL 5 45 43 30 69.8 0.5 . 1 31 ASP 4 26 20 17 85.0 1.4 >sigma 1 32 HIS 6 24 17 13 76.5 0.9 . 1 33 ALA 3 32 28 21 75.0 0.8 . 1 34 ILE 6 61 49 37 75.5 0.9 . 1 35 GLU 5 29 22 19 86.4 1.5 >sigma 1 36 LYS 7 23 28 16 57.1 -0.2 . 1 37 ALA 3 39 30 24 80.0 1.1 >sigma 1 38 PHE 7 39 53 30 56.6 -0.2 . 1 39 GLN 7 22 22 12 54.5 -0.3 . 1 40 LEU 7 36 43 24 55.8 -0.2 . 1 41 TRP 10 66 53 36 67.9 0.4 . 1 42 SER 4 29 20 17 85.0 1.4 >sigma 1 43 ASN 6 19 19 13 68.4 0.5 . 1 44 VAL 5 40 37 27 73.0 0.7 . 1 45 THR 4 40 28 22 78.6 1.0 >sigma 1 46 PRO 5 15 17 10 58.8 -0.1 . 1 47 LEU 7 44 42 31 73.8 0.8 . 1 48 THR 4 19 13 11 84.6 1.4 >sigma 1 49 PHE 7 35 47 24 51.1 -0.5 . 1 50 THR 4 19 15 10 66.7 0.4 . 1 51 LYS 7 15 25 8 32.0 -1.6 >sigma 1 52 VAL 5 34 31 23 74.2 0.8 . 1 53 SER 4 9 9 9 100.0 2.2 >sigma 1 54 GLU 5 14 14 11 78.6 1.0 >sigma 1 55 GLY 3 7 6 5 83.3 1.3 >sigma 1 56 GLN 7 10 8 6 75.0 0.8 . 1 57 ALA 3 31 25 21 84.0 1.3 >sigma 1 58 ASP 4 17 19 12 63.2 0.2 . 1 59 ILE 6 40 45 26 57.8 -0.1 . 1 60 MET 6 25 22 13 59.1 -0.1 . 1 61 ILE 6 48 46 33 71.7 0.6 . 1 62 SER 4 27 23 18 78.3 1.0 >sigma 1 63 PHE 7 34 47 23 48.9 -0.6 . 1 64 VAL 5 33 35 24 68.6 0.5 . 1 65 ARG 7 14 21 10 47.6 -0.7 . 1 66 GLY 3 8 10 6 60.0 -0.0 . 1 67 ASP 4 9 11 4 36.4 -1.3 >sigma 1 68 HIS 6 25 25 16 64.0 0.2 . 1 69 ARG 7 12 5 5 100.0 2.2 >sigma 1 70 ASP 4 17 13 9 69.2 0.5 . 1 71 ASN 6 7 6 5 83.3 1.3 >sigma 1 72 SER 4 11 7 6 85.7 1.4 >sigma 1 73 PRO 5 10 16 6 37.5 -1.3 >sigma 1 74 PHE 7 21 35 14 40.0 -1.1 >sigma 1 75 ASP 4 8 5 5 100.0 2.2 >sigma 1 76 GLY 3 8 7 3 42.9 -1.0 . 1 77 PRO 5 4 8 3 37.5 -1.3 >sigma 1 78 GLY 3 5 8 4 50.0 -0.6 . 1 79 GLY 3 5 4 2 50.0 -0.6 . 1 80 ASN 6 6 12 5 41.7 -1.0 >sigma 1 81 LEU 7 17 26 8 30.8 -1.6 >sigma 1 82 ALA 3 24 26 17 65.4 0.3 . 1 83 HIS 6 14 21 9 42.9 -1.0 . 1 84 ALA 3 22 20 15 75.0 0.8 . 1 85 PHE 7 28 32 25 78.1 1.0 >sigma 1 86 GLN 7 6 8 5 62.5 0.1 . 1 87 PRO 5 11 19 5 26.3 -1.9 >sigma 1 88 GLY 3 10 10 7 70.0 0.6 . 1 89 PRO 5 5 6 5 83.3 1.3 >sigma 1 90 GLY 3 6 8 6 75.0 0.8 . 1 91 ILE 6 24 24 17 70.8 0.6 . 1 92 GLY 3 13 14 8 57.1 -0.2 . 1 93 GLY 3 15 18 10 55.6 -0.3 . 1 94 ASP 4 22 24 16 66.7 0.4 . 1 95 ALA 3 25 26 18 69.2 0.5 . 1 96 HIS 6 22 29 16 55.2 -0.3 . 1 97 PHE 7 44 49 31 63.3 0.2 . 1 98 ASP 4 16 22 8 36.4 -1.3 >sigma 1 99 GLU 5 14 29 11 37.9 -1.2 >sigma 1 100 ASP 4 12 12 9 75.0 0.8 . 1 101 GLU 5 15 18 11 61.1 0.1 . 1 102 ARG 7 14 9 8 88.9 1.6 >sigma 1 103 TRP 10 33 56 20 35.7 -1.4 >sigma 1 104 THR 4 31 34 20 58.8 -0.1 . 1 105 ASN 6 11 22 7 31.8 -1.6 >sigma 1 106 ASN 6 15 25 8 32.0 -1.6 >sigma 1 107 PHE 7 9 11 6 54.5 -0.3 . 1 108 ARG 7 16 30 11 36.7 -1.3 >sigma 1 109 GLU 5 12 16 9 56.3 -0.2 . 1 110 TYR 6 19 26 8 30.8 -1.6 >sigma 1 111 ASN 6 11 19 6 31.6 -1.6 >sigma 1 112 LEU 7 38 51 30 58.8 -0.1 . 1 113 HIS 6 22 30 16 53.3 -0.4 . 1 114 ARG 7 18 34 12 35.3 -1.4 >sigma 1 115 VAL 5 29 40 20 50.0 -0.6 . 1 116 ALA 3 34 32 22 68.8 0.5 . 1 117 ALA 3 25 30 19 63.3 0.2 . 1 118 HIS 6 24 25 17 68.0 0.4 . 1 119 GLU 5 29 32 21 65.6 0.3 . 1 120 LEU 7 41 43 27 62.8 0.2 . 1 121 GLY 3 18 25 13 52.0 -0.4 . 1 122 HIS 6 24 25 19 76.0 0.9 . 1 123 SER 4 15 20 11 55.0 -0.3 . 1 124 LEU 7 28 44 21 47.7 -0.7 . 1 125 GLY 3 14 11 8 72.7 0.7 . 1 126 LEU 7 33 46 25 54.3 -0.3 . 1 127 SER 4 10 9 8 88.9 1.6 >sigma 1 128 HIS 6 8 17 8 47.1 -0.7 . 1 129 SER 4 11 18 8 44.4 -0.9 . 1 130 THR 4 13 9 7 77.8 1.0 . 1 131 ASP 4 24 12 11 91.7 1.8 >sigma 1 132 ILE 6 19 12 8 66.7 0.4 . 1 133 GLY 3 11 10 7 70.0 0.6 . 1 134 ALA 3 30 25 20 80.0 1.1 >sigma 1 135 LEU 7 28 28 14 50.0 -0.6 . 1 136 MET 6 33 41 24 58.5 -0.1 . 1 137 TYR 6 23 33 18 54.5 -0.3 . 1 138 PRO 5 6 14 5 35.7 -1.4 >sigma 1 139 SER 4 10 16 10 62.5 0.1 . 1 140 TYR 6 21 21 11 52.4 -0.4 . 1 141 THR 4 13 11 7 63.6 0.2 . 1 142 PHE 7 7 17 4 23.5 -2.0 >sigma 1 143 SER 4 3 6 2 33.3 -1.5 >sigma 1 144 GLY 3 3 10 3 30.0 -1.7 >sigma 1 145 ASP 4 10 9 5 55.6 -0.3 . 1 146 VAL 5 17 25 9 36.0 -1.3 >sigma 1 147 GLN 7 16 15 8 53.3 -0.4 . 1 148 LEU 7 52 48 32 66.7 0.4 . 1 149 ALA 3 28 19 15 78.9 1.0 >sigma 1 150 GLN 7 14 17 11 64.7 0.3 . 1 151 ASP 4 20 16 13 81.3 1.2 >sigma 1 152 ASP 4 24 25 15 60.0 -0.0 . 1 153 ILE 6 47 44 31 70.5 0.6 . 1 154 ASP 4 19 18 13 72.2 0.7 . 1 155 GLY 3 19 12 8 66.7 0.4 . 1 156 ILE 6 45 58 34 58.6 -0.1 . 1 157 GLN 7 29 38 17 44.7 -0.9 . 1 158 ALA 3 25 13 11 84.6 1.4 >sigma 1 159 ILE 6 36 33 21 63.6 0.2 . 1 160 TYR 6 34 36 20 55.6 -0.3 . 1 161 GLY 3 16 10 7 70.0 0.6 . 1 162 ARG 7 14 16 7 43.8 -0.9 . 1 163 SER 4 19 13 9 69.2 0.5 . 1 164 GLN 7 9 8 4 50.0 -0.6 . 1 165 ASN 6 7 7 4 57.1 -0.2 . 1 166 PRO 5 6 6 4 66.7 0.4 . 1 167 VAL 5 5 6 3 50.0 -0.6 . 1 168 GLN 7 2 9 2 22.2 -2.1 >sigma 1 169 PRO 5 0 4 0 0.0 -3.3 >sigma stop_ save_
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