NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
532408 | 2l21 | 17110 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l21 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 154 _NOE_completeness_stats.Total_atom_count 2241 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 781 _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 54.7 _NOE_completeness_stats.Constraint_unexpanded_count 2921 _NOE_completeness_stats.Constraint_count 4348 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1979 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 40 _NOE_completeness_stats.Constraint_intraresidue_count 1064 _NOE_completeness_stats.Constraint_surplus_count 476 _NOE_completeness_stats.Constraint_observed_count 2768 _NOE_completeness_stats.Constraint_expected_count 1719 _NOE_completeness_stats.Constraint_matched_count 940 _NOE_completeness_stats.Constraint_unmatched_count 1828 _NOE_completeness_stats.Constraint_exp_nonobs_count 779 _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 891 523 414 79.2 1.0 >sigma medium-range 477 250 119 47.6 -0.4 . long-range 1400 946 407 43.0 -0.6 . 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 12 7 1 2 2 1 1 0 0 0 . 0 58.3 58.3 shell 2.00 2.50 187 151 4 39 43 32 21 4 3 2 . 3 80.7 79.4 shell 2.50 3.00 266 167 2 3 27 31 32 32 20 7 . 13 62.8 69.9 shell 3.00 3.50 484 276 1 6 8 29 65 45 57 25 . 40 57.0 63.3 shell 3.50 4.00 770 339 0 1 7 20 32 61 74 37 . 107 44.0 54.7 shell 4.00 4.50 1379 457 1 5 8 11 16 52 64 52 . 248 33.1 45.1 shell 4.50 5.00 1848 326 0 5 5 14 24 20 31 28 . 199 17.6 34.8 shell 5.00 5.50 2216 308 2 3 7 12 14 30 25 22 . 193 13.9 28.4 shell 5.50 6.00 2592 228 0 0 5 11 9 15 19 18 . 151 8.8 23.2 shell 6.00 6.50 2892 130 0 0 2 6 4 11 15 3 . 89 4.5 18.9 shell 6.50 7.00 3203 116 0 2 1 4 5 10 9 16 . 69 3.6 15.8 shell 7.00 7.50 3599 82 0 0 1 5 4 6 7 10 . 49 2.3 13.3 shell 7.50 8.00 4015 58 0 0 0 3 2 5 1 4 . 43 1.4 11.3 shell 8.00 8.50 4256 41 0 0 0 0 1 2 3 5 . 30 1.0 9.7 shell 8.50 9.00 4581 26 0 0 0 1 1 2 1 3 . 18 0.6 8.4 sums . . 32300 2712 11 66 116 180 231 295 329 232 . 1,252 . . 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 MET 6 1 4 0 0.0 -2.9 >sigma 1 2 LYS 7 5 10 2 20.0 -1.9 >sigma 1 3 SER 4 15 15 5 33.3 -1.2 >sigma 1 4 ASN 6 47 15 6 40.0 -0.9 . 1 5 VAL 5 28 11 6 54.5 -0.1 . 1 6 GLN 7 56 29 11 37.9 -1.0 . 1 7 ASN 6 13 8 7 87.5 1.5 >sigma 1 8 ASP 4 22 13 9 69.2 0.6 . 1 9 CYS 4 35 18 10 55.6 -0.1 . 1 10 ARG 7 39 31 16 51.6 -0.3 . 1 11 VAL 5 67 36 27 75.0 0.9 . 1 12 THR 4 43 16 12 75.0 0.9 . 1 13 ASN 6 47 34 20 58.8 0.1 . 1 14 PRO 5 24 14 8 57.1 -0.0 . 1 15 ALA 3 29 15 13 86.7 1.5 >sigma 1 16 THR 4 35 29 16 55.2 -0.1 . 1 17 GLY 3 21 12 11 91.7 1.8 >sigma 1 18 HIS 6 25 20 10 50.0 -0.4 . 1 19 LEU 7 56 25 16 64.0 0.3 . 1 20 PHE 7 67 51 27 52.9 -0.2 . 1 21 ASP 4 32 20 7 35.0 -1.1 >sigma 1 22 LEU 7 104 61 34 55.7 -0.1 . 1 23 THR 4 53 27 13 48.1 -0.5 . 1 24 SER 4 31 22 10 45.5 -0.6 . 1 25 LEU 7 99 49 30 61.2 0.2 . 1 26 LYS 7 89 50 21 42.0 -0.8 . 1 27 ARG 7 55 23 14 60.9 0.2 . 1 28 GLU 5 20 9 9 100.0 2.2 >sigma 1 29 SER 4 27 15 12 80.0 1.2 >sigma 1 30 GLY 3 28 21 10 47.6 -0.5 . 1 31 TYR 6 38 20 11 55.0 -0.1 . 1 32 THR 4 31 15 9 60.0 0.1 . 1 33 ILE 6 86 45 26 57.8 0.0 . 1 34 THR 4 39 14 11 78.6 1.1 >sigma 1 35 ASP 4 33 24 14 58.3 0.1 . 1 36 SER 4 15 9 5 55.6 -0.1 . 1 37 HIS 6 14 10 6 60.0 0.1 . 1 38 ASN 6 23 9 6 66.7 0.5 . 1 39 ARG 7 24 26 6 23.1 -1.8 >sigma 1 40 LYS 7 26 21 9 42.9 -0.7 . 1 41 ILE 6 114 59 33 55.9 -0.1 . 1 42 GLU 5 33 17 5 29.4 -1.4 >sigma 1 43 LEU 7 85 48 25 52.1 -0.3 . 1 44 ASN 6 69 36 26 72.2 0.8 . 1 45 VAL 5 113 38 27 71.1 0.7 . 1 46 CYS 4 41 23 9 39.1 -0.9 . 1 47 ALA 3 72 29 21 72.4 0.8 . 1 48 GLU 5 48 25 13 52.0 -0.3 . 1 49 ALA 3 42 28 19 67.9 0.5 . 1 50 LYS 7 19 10 8 80.0 1.2 >sigma 1 51 SER 4 16 12 9 75.0 0.9 . 1 52 SER 4 13 12 8 66.7 0.5 . 1 53 CYS 4 30 15 11 73.3 0.8 . 1 54 ALA 3 19 12 11 91.7 1.8 >sigma 1 55 ASN 6 16 13 8 61.5 0.2 . 1 56 GLY 3 16 14 8 57.1 -0.0 . 1 57 ALA 3 42 23 15 65.2 0.4 . 1 58 ALA 3 51 31 24 77.4 1.0 >sigma 1 59 VAL 5 90 57 30 52.6 -0.2 . 1 60 CYS 4 34 16 6 37.5 -1.0 >sigma 1 61 ILE 6 84 56 24 42.9 -0.7 . 1 62 THR 4 35 17 8 47.1 -0.5 . 1 63 ASP 4 25 18 9 50.0 -0.4 . 1 64 GLY 3 18 6 4 66.7 0.5 . 1 65 PRO 5 14 10 6 60.0 0.1 . 1 66 LYS 7 20 12 9 75.0 0.9 . 1 67 THR 4 25 15 8 53.3 -0.2 . 1 68 LEU 7 60 25 17 68.0 0.5 . 1 69 ASN 6 31 18 8 44.4 -0.7 . 1 70 ALA 3 40 23 17 73.9 0.9 . 1 71 GLY 3 19 21 6 28.6 -1.5 >sigma 1 72 LYS 7 53 25 17 68.0 0.5 . 1 73 LEU 7 66 60 24 40.0 -0.9 . 1 74 SER 4 30 11 6 54.5 -0.1 . 1 75 LYS 7 55 34 9 26.5 -1.6 >sigma 1 76 THR 4 22 8 4 50.0 -0.4 . 1 77 LEU 7 90 54 29 53.7 -0.2 . 1 78 THR 4 45 24 13 54.2 -0.2 . 1 79 TYR 6 32 35 15 42.9 -0.7 . 1 80 GLU 5 30 25 11 44.0 -0.7 . 1 81 ASP 4 26 8 7 87.5 1.5 >sigma 1 82 GLN 7 20 13 8 61.5 0.2 . 1 83 VAL 5 52 30 18 60.0 0.1 . 1 84 LEU 7 103 66 39 59.1 0.1 . 1 85 LYS 7 67 45 21 46.7 -0.5 . 1 86 LEU 7 97 52 24 46.2 -0.6 . 1 87 VAL 5 57 28 16 57.1 -0.0 . 1 88 TYR 6 38 49 14 28.6 -1.5 >sigma 1 89 GLU 5 21 25 10 40.0 -0.9 . 1 90 ASP 4 21 16 11 68.8 0.6 . 1 91 GLY 3 12 8 4 50.0 -0.4 . 1 92 ASP 4 14 13 8 61.5 0.2 . 1 93 PRO 5 4 9 3 33.3 -1.2 >sigma 1 94 CYS 4 11 15 9 60.0 0.1 . 1 95 PRO 5 18 11 9 81.8 1.3 >sigma 1 96 THR 4 33 13 9 69.2 0.6 . 1 97 ASP 4 32 15 11 73.3 0.8 . 1 98 LEU 7 33 15 9 60.0 0.1 . 1 99 LYS 7 16 11 10 90.9 1.7 >sigma 1 100 MET 6 28 17 13 76.5 1.0 . 1 101 LYS 7 8 9 4 44.4 -0.7 . 1 102 HIS 6 3 7 0 0.0 -2.9 >sigma 1 103 LYS 7 7 21 0 0.0 -2.9 >sigma 1 104 SER 4 17 29 5 17.2 -2.1 >sigma 1 105 TYR 6 47 24 12 50.0 -0.4 . 1 106 PHE 7 65 44 17 38.6 -1.0 . 1 107 SER 4 31 21 16 76.2 1.0 . 1 108 PHE 7 109 73 45 61.6 0.2 . 1 109 VAL 5 53 30 16 53.3 -0.2 . 1 110 CYS 4 33 17 12 70.6 0.7 . 1 111 LYS 7 54 33 15 45.5 -0.6 . 1 112 SER 4 20 6 6 100.0 2.2 >sigma 1 113 ASP 4 20 19 12 63.2 0.3 . 1 114 ALA 3 41 23 16 69.6 0.6 . 1 115 GLY 3 20 8 7 87.5 1.5 >sigma 1 116 ASP 4 11 7 6 85.7 1.5 >sigma 1 117 ASP 4 18 9 8 88.9 1.6 >sigma 1 118 SER 4 15 19 7 36.8 -1.0 >sigma 1 119 GLN 7 24 14 5 35.7 -1.1 >sigma 1 120 PRO 5 31 30 9 30.0 -1.4 >sigma 1 121 VAL 5 49 24 17 70.8 0.7 . 1 122 PHE 7 48 27 20 74.1 0.9 . 1 123 LEU 7 50 30 20 66.7 0.5 . 1 124 SER 4 25 12 10 83.3 1.3 >sigma 1 125 PHE 7 35 29 10 34.5 -1.2 >sigma 1 126 ASP 4 28 15 11 73.3 0.8 . 1 127 GLU 5 27 13 7 53.8 -0.2 . 1 128 GLN 7 30 17 16 94.1 1.9 >sigma 1 129 THR 4 25 22 15 68.2 0.6 . 1 130 CYS 4 26 9 6 66.7 0.5 . 1 131 THR 4 16 23 10 43.5 -0.7 . 1 132 SER 4 9 26 5 19.2 -1.9 >sigma 1 133 TYR 6 40 31 15 48.4 -0.5 . 1 134 PHE 7 55 54 26 48.1 -0.5 . 1 135 SER 4 36 21 19 90.5 1.7 >sigma 1 136 TRP 10 51 41 20 48.8 -0.4 . 1 137 HIS 6 26 27 9 33.3 -1.2 >sigma 1 138 THR 4 60 39 28 71.8 0.7 . 1 139 SER 4 26 13 7 53.8 -0.2 . 1 140 LEU 7 49 28 8 28.6 -1.5 >sigma 1 141 ALA 3 56 35 21 60.0 0.1 . 1 142 CYS 4 29 14 8 57.1 -0.0 . 1 143 GLU 5 24 17 10 58.8 0.1 . 1 144 GLU 5 17 11 8 72.7 0.8 . 1 145 GLU 5 20 9 8 88.9 1.6 >sigma 1 146 VAL 5 22 14 9 64.3 0.4 . 1 147 PRO 5 18 12 7 58.3 0.1 . 1 148 ARG 7 10 12 4 33.3 -1.2 >sigma stop_ save_
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