NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
372835 | 1de3 | 4158 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1de3 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 150 _NOE_completeness_stats.Total_atom_count 2354 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 831 _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 52.7 _NOE_completeness_stats.Constraint_unexpanded_count 2573 _NOE_completeness_stats.Constraint_count 2573 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2329 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 58 _NOE_completeness_stats.Constraint_intraresidue_count 490 _NOE_completeness_stats.Constraint_surplus_count 237 _NOE_completeness_stats.Constraint_observed_count 1788 _NOE_completeness_stats.Constraint_expected_count 2131 _NOE_completeness_stats.Constraint_matched_count 1122 _NOE_completeness_stats.Constraint_unmatched_count 666 _NOE_completeness_stats.Constraint_exp_nonobs_count 1009 _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 421 552 296 53.6 0.4 . medium-range 236 393 153 38.9 -1.0 >sigma long-range 1131 1186 673 56.7 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 40 36 1 1 2 2 5 4 9 4 . 8 90.0 90.0 shell 2.00 2.50 278 228 33 59 21 21 27 23 11 11 . 22 82.0 83.0 shell 2.50 3.00 383 257 0 14 38 30 31 27 20 19 . 78 67.1 74.3 shell 3.00 3.50 536 288 0 2 15 48 24 38 37 21 . 103 53.7 65.4 shell 3.50 4.00 894 313 0 0 4 37 29 40 33 26 . 144 35.0 52.7 shell 4.00 4.50 1500 303 0 0 0 2 28 33 40 33 . 167 20.2 39.2 shell 4.50 5.00 1962 173 0 0 0 0 1 15 20 21 . 116 8.8 28.6 shell 5.00 5.50 2271 92 0 0 0 0 0 0 6 9 . 77 4.1 21.5 shell 5.50 6.00 2730 70 0 0 0 0 0 0 0 6 . 64 2.6 16.6 shell 6.00 6.50 2980 18 0 0 0 0 0 0 0 1 . 17 0.6 13.1 shell 6.50 7.00 3452 7 0 0 0 0 0 0 0 0 . 7 0.2 10.5 shell 7.00 7.50 3751 1 0 0 0 0 0 0 0 0 . 1 0.0 8.6 shell 7.50 8.00 4014 2 0 0 0 0 0 0 0 0 . 2 0.0 7.2 shell 8.00 8.50 4429 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1 shell 8.50 9.00 4728 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 sums . . 33948 1788 34 76 80 140 145 180 176 151 . 806 . . 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 ALA 3 5 12 4 33.3 -1.0 >sigma 1 2 VAL 5 31 27 17 63.0 0.8 . 1 3 THR 4 25 21 15 71.4 1.3 >sigma 1 4 TRP 10 93 78 64 82.1 1.9 >sigma 1 5 THR 4 30 26 19 73.1 1.4 >sigma 1 6 CYS 4 26 24 13 54.2 0.2 . 1 7 LEU 7 30 26 21 80.8 1.8 >sigma 1 8 ASN 6 27 31 12 38.7 -0.7 . 1 9 ASP 4 20 20 10 50.0 -0.0 . 1 10 GLN 7 20 31 12 38.7 -0.7 . 1 11 LYS 7 29 23 14 60.9 0.6 . 1 12 ASN 6 19 28 16 57.1 0.4 . 1 13 PRO 5 5 11 5 45.5 -0.3 . 1 14 LYS 7 9 23 7 30.4 -1.2 >sigma 1 15 THR 4 10 20 7 35.0 -0.9 . 1 16 ASN 6 11 9 6 66.7 1.0 . 1 17 LYS 7 6 17 6 35.3 -0.9 . 1 18 TYR 6 42 36 24 66.7 1.0 . 1 19 GLU 5 9 21 7 33.3 -1.0 >sigma 1 20 THR 4 15 16 12 75.0 1.5 >sigma 1 21 LYS 7 5 23 5 21.7 -1.7 >sigma 1 22 ARG 7 22 22 16 72.7 1.4 >sigma 1 23 LEU 7 40 44 22 50.0 -0.0 . 1 24 LEU 7 26 27 17 63.0 0.8 . 1 25 TYR 6 50 52 34 65.4 0.9 . 1 26 ASN 6 11 28 7 25.0 -1.5 >sigma 1 27 GLN 7 31 46 24 52.2 0.1 . 1 28 ASN 6 12 27 9 33.3 -1.0 >sigma 1 29 LYS 7 12 33 9 27.3 -1.4 >sigma 1 30 ALA 3 29 36 23 63.9 0.8 . 1 31 GLU 5 21 28 13 46.4 -0.2 . 1 32 SER 4 10 16 7 43.8 -0.4 . 1 33 ASN 6 11 29 9 31.0 -1.2 >sigma 1 34 SER 4 27 31 17 54.8 0.3 . 1 35 HIS 6 23 19 10 52.6 0.1 . 1 36 HIS 6 12 14 6 42.9 -0.4 . 1 37 ALA 3 26 24 19 79.2 1.7 >sigma 1 38 PRO 5 22 16 12 75.0 1.5 >sigma 1 39 LEU 7 26 50 20 40.0 -0.6 . 1 40 SER 4 17 15 6 40.0 -0.6 . 1 41 ASP 4 20 21 10 47.6 -0.2 . 1 42 GLY 3 8 12 7 58.3 0.5 . 1 43 LYS 7 9 12 6 50.0 -0.0 . 1 44 THR 4 26 25 15 60.0 0.6 . 1 45 GLY 3 15 25 10 40.0 -0.6 . 1 46 SER 4 17 34 12 35.3 -0.9 . 1 47 SER 4 6 15 4 26.7 -1.4 >sigma 1 48 TYR 6 51 58 28 48.3 -0.1 . 1 49 PRO 5 32 45 24 53.3 0.2 . 1 50 HIS 6 31 27 15 55.6 0.3 . 1 51 TRP 10 57 56 37 66.1 1.0 . 1 52 PHE 7 64 70 44 62.9 0.8 . 1 53 THR 4 19 20 13 65.0 0.9 . 1 54 ASN 6 25 37 18 48.6 -0.1 . 1 55 GLY 3 11 12 8 66.7 1.0 . 1 56 TYR 6 50 48 30 62.5 0.7 . 1 57 ASP 4 13 17 8 47.1 -0.2 . 1 58 GLY 3 12 19 12 63.2 0.8 . 1 59 ASP 4 7 15 6 40.0 -0.6 . 1 60 GLY 3 7 19 6 31.6 -1.1 >sigma 1 61 LYS 7 4 14 3 21.4 -1.7 >sigma 1 62 LEU 7 49 51 29 56.9 0.4 . 1 63 PRO 5 16 12 10 83.3 2.0 >sigma 1 64 LYS 7 8 6 4 66.7 1.0 . 1 65 GLY 3 5 5 2 40.0 -0.6 . 1 66 ARG 7 15 27 8 29.6 -1.2 >sigma 1 67 THR 4 9 8 2 25.0 -1.5 >sigma 1 68 PRO 5 27 24 15 62.5 0.7 . 1 69 ILE 6 49 52 34 65.4 0.9 . 1 70 LYS 7 13 12 8 66.7 1.0 . 1 71 PHE 7 62 60 39 65.0 0.9 . 1 72 GLY 3 10 12 9 75.0 1.5 >sigma 1 73 LYS 7 12 30 9 30.0 -1.2 >sigma 1 74 SER 4 5 12 2 16.7 -2.0 >sigma 1 75 ASP 4 13 21 8 38.1 -0.7 . 1 76 CYS 4 24 35 16 45.7 -0.3 . 1 77 ASP 4 14 13 6 46.2 -0.2 . 1 78 ARG 7 15 19 11 57.9 0.5 . 1 79 PRO 5 16 17 8 47.1 -0.2 . 1 80 PRO 5 18 36 15 41.7 -0.5 . 1 81 LYS 7 18 18 11 61.1 0.7 . 1 82 HIS 6 29 34 18 52.9 0.2 . 1 83 SER 4 7 16 6 37.5 -0.8 . 1 84 LYS 7 5 8 3 37.5 -0.8 . 1 85 ASP 4 6 8 3 37.5 -0.8 . 1 86 GLY 3 12 22 8 36.4 -0.8 . 1 87 ASN 6 9 15 5 33.3 -1.0 >sigma 1 88 GLY 3 5 14 5 35.7 -0.9 . 1 89 LYS 7 7 13 5 38.5 -0.7 . 1 90 THR 4 10 13 7 53.8 0.2 . 1 91 ASP 4 15 23 11 47.8 -0.1 . 1 92 HIS 6 27 21 13 61.9 0.7 . 1 93 TYR 6 35 59 29 49.2 -0.1 . 1 94 LEU 7 42 57 26 45.6 -0.3 . 1 95 LEU 7 44 52 23 44.2 -0.4 . 1 96 GLU 5 36 42 23 54.8 0.3 . 1 97 PHE 7 63 72 42 58.3 0.5 . 1 98 PRO 5 26 52 18 34.6 -0.9 . 1 99 THR 4 37 41 28 68.3 1.1 >sigma 1 100 PHE 7 46 40 24 60.0 0.6 . 1 101 PRO 5 13 24 10 41.7 -0.5 . 1 102 ASP 4 6 16 5 31.3 -1.1 >sigma 1 103 GLY 3 7 20 6 30.0 -1.2 >sigma 1 104 HIS 6 18 18 9 50.0 -0.0 . 1 105 ASP 4 12 9 6 66.7 1.0 . 1 106 TYR 6 28 52 13 25.0 -1.5 >sigma 1 107 LYS 7 11 25 7 28.0 -1.3 >sigma 1 108 PHE 7 50 55 27 49.1 -0.1 . 1 109 ASP 4 20 19 12 63.2 0.8 . 1 110 SER 4 13 22 8 36.4 -0.8 . 1 111 LYS 7 11 20 9 45.0 -0.3 . 1 112 LYS 7 8 14 7 50.0 -0.0 . 1 113 PRO 5 7 10 6 60.0 0.6 . 1 114 LYS 7 20 35 13 37.1 -0.8 . 1 115 GLU 5 3 13 2 15.4 -2.1 >sigma 1 116 ASN 6 3 12 1 8.3 -2.5 >sigma 1 117 PRO 5 18 28 11 39.3 -0.7 . 1 118 GLY 3 7 13 3 23.1 -1.6 >sigma 1 119 PRO 5 23 37 12 32.4 -1.1 >sigma 1 120 ALA 3 22 29 12 41.4 -0.5 . 1 121 ARG 7 45 50 24 48.0 -0.1 . 1 122 VAL 5 61 67 45 67.2 1.0 >sigma 1 123 ILE 6 70 65 42 64.6 0.9 . 1 124 TYR 6 79 59 44 74.6 1.5 >sigma 1 125 THR 4 33 32 23 71.9 1.3 >sigma 1 126 TYR 6 38 57 24 42.1 -0.5 . 1 127 PRO 5 17 19 13 68.4 1.1 >sigma 1 128 ASN 6 15 21 9 42.9 -0.4 . 1 129 LYS 7 37 55 23 41.8 -0.5 . 1 130 VAL 5 29 26 16 61.5 0.7 . 1 131 PHE 7 56 46 31 67.4 1.0 >sigma 1 132 CYS 4 30 24 16 66.7 1.0 . 1 133 GLY 3 29 22 18 81.8 1.9 >sigma 1 134 ILE 6 86 67 50 74.6 1.5 >sigma 1 135 ILE 6 85 71 54 76.1 1.6 >sigma 1 136 ALA 3 35 30 17 56.7 0.4 . 1 137 HIS 6 44 39 23 59.0 0.5 . 1 138 THR 4 7 20 5 25.0 -1.5 >sigma 1 139 LYS 7 16 25 9 36.0 -0.9 . 1 140 GLU 5 18 25 10 40.0 -0.6 . 1 141 ASN 6 13 21 9 42.9 -0.4 . 1 142 GLN 7 6 15 5 33.3 -1.0 >sigma 1 143 GLY 3 2 11 2 18.2 -1.9 >sigma 1 144 GLU 5 7 7 5 71.4 1.3 >sigma 1 145 LEU 7 51 45 32 71.1 1.3 >sigma 1 146 LYS 7 12 16 6 37.5 -0.8 . 1 147 LEU 7 53 43 35 81.4 1.9 >sigma 1 148 CYS 4 31 25 17 68.0 1.1 >sigma 1 149 SER 4 11 13 8 61.5 0.7 . 1 150 HIS 6 22 22 15 68.2 1.1 >sigma stop_ save_
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