NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
562173 | 2m4f | 19001 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m4f save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 151 _NOE_completeness_stats.Total_atom_count 2382 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 829 _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 62.1 _NOE_completeness_stats.Constraint_unexpanded_count 3406 _NOE_completeness_stats.Constraint_count 3406 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2260 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 696 _NOE_completeness_stats.Constraint_surplus_count 210 _NOE_completeness_stats.Constraint_observed_count 2500 _NOE_completeness_stats.Constraint_expected_count 2101 _NOE_completeness_stats.Constraint_matched_count 1305 _NOE_completeness_stats.Constraint_unmatched_count 1195 _NOE_completeness_stats.Constraint_exp_nonobs_count 796 _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 746 586 385 65.7 0.9 . medium-range 446 341 213 62.5 -0.1 . long-range 1308 1174 707 60.2 -0.8 . 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 7 7 0 2 5 0 0 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 303 264 1 77 98 61 18 8 1 0 . 0 87.1 87.4 shell 2.50 3.00 360 266 0 6 82 102 55 16 5 0 . 0 73.9 80.1 shell 3.00 3.50 541 320 0 2 39 123 103 35 13 5 . 0 59.1 70.8 shell 3.50 4.00 890 448 0 0 0 91 182 112 49 14 . 0 50.3 62.1 shell 4.00 4.50 1318 517 0 0 0 6 147 239 95 30 . 0 39.2 53.3 shell 4.50 5.00 1900 415 0 0 0 0 5 149 185 76 . 0 21.8 42.1 shell 5.00 5.50 2228 212 0 0 0 0 1 8 78 125 . 0 9.5 32.4 shell 5.50 6.00 2609 50 0 0 0 0 0 0 11 39 . 0 1.9 24.6 shell 6.00 6.50 2887 1 0 0 0 0 0 0 0 1 . 0 0.0 19.2 shell 6.50 7.00 3200 0 0 0 0 0 0 0 0 0 . 0 0.0 15.4 shell 7.00 7.50 3428 0 0 0 0 0 0 0 0 0 . 0 0.0 12.7 shell 7.50 8.00 3807 0 0 0 0 0 0 0 0 0 . 0 0.0 10.6 shell 8.00 8.50 4109 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1 shell 8.50 9.00 4309 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8 sums . . 31896 2500 1 87 224 383 511 567 437 290 . 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 LYS 7 1 3 1 33.3 -1.0 >sigma 1 2 ILE 6 1 7 1 14.3 -1.8 >sigma 1 3 HIS 6 0 7 0 0.0 -2.4 >sigma 1 4 THR 4 0 6 0 0.0 -2.4 >sigma 1 5 SER 4 0 7 0 0.0 -2.4 >sigma 1 6 TYR 6 0 8 0 0.0 -2.4 >sigma 1 7 ASP 4 0 7 0 0.0 -2.4 >sigma 1 8 GLU 5 0 7 0 0.0 -2.4 >sigma 1 9 GLN 7 0 7 0 0.0 -2.4 >sigma 1 10 SER 4 0 6 0 0.0 -2.4 >sigma 1 11 SER 4 0 7 0 0.0 -2.4 >sigma 1 12 GLY 3 0 7 0 0.0 -2.4 >sigma 1 13 GLU 5 0 7 0 0.0 -2.4 >sigma 1 14 SER 4 0 7 0 0.0 -2.4 >sigma 1 15 LYS 7 3 6 1 16.7 -1.7 >sigma 1 16 VAL 5 8 7 4 57.1 -0.0 . 1 17 LYS 7 8 8 6 75.0 0.7 . 1 18 LYS 7 6 10 5 50.0 -0.3 . 1 19 ILE 6 28 19 15 78.9 0.9 . 1 20 GLU 5 17 9 9 100.0 1.7 >sigma 1 21 PHE 7 25 16 15 93.8 1.5 >sigma 1 22 SER 4 17 10 9 90.0 1.3 >sigma 1 23 LYS 7 30 28 12 42.9 -0.6 . 1 24 PHE 7 39 45 23 51.1 -0.3 . 1 25 THR 4 39 26 22 84.6 1.1 >sigma 1 26 VAL 5 52 49 30 61.2 0.1 . 1 27 LYS 7 21 16 10 62.5 0.2 . 1 28 ILE 6 72 71 44 62.0 0.2 . 1 29 LYS 7 45 47 28 59.6 0.1 . 1 30 ASN 6 53 35 28 80.0 0.9 . 1 31 LYS 7 57 46 25 54.3 -0.2 . 1 32 ASP 4 30 20 17 85.0 1.1 >sigma 1 33 LYS 7 17 9 7 77.8 0.8 . 1 34 SER 4 14 15 9 60.0 0.1 . 1 35 GLY 3 23 17 13 76.5 0.8 . 1 36 ASN 6 18 15 9 60.0 0.1 . 1 37 TRP 10 47 55 29 52.7 -0.2 . 1 38 THR 4 28 20 16 80.0 0.9 . 1 39 ASP 4 12 14 9 64.3 0.3 . 1 40 LEU 7 58 58 34 58.6 0.0 . 1 41 GLY 3 39 18 17 94.4 1.5 >sigma 1 42 ASP 4 47 23 22 95.7 1.5 >sigma 1 43 LEU 7 87 67 49 73.1 0.6 . 1 44 VAL 5 65 32 26 81.3 1.0 . 1 45 VAL 5 61 45 32 71.1 0.5 . 1 46 ARG 7 33 28 14 50.0 -0.3 . 1 47 LYS 7 25 26 14 53.8 -0.2 . 1 48 GLU 5 23 16 11 68.8 0.4 . 1 49 GLU 5 9 10 6 60.0 0.1 . 1 50 ASN 6 15 16 9 56.3 -0.1 . 1 51 GLY 3 30 19 14 73.7 0.6 . 1 52 ILE 6 65 58 36 62.1 0.2 . 1 53 ASP 4 40 19 17 89.5 1.3 >sigma 1 54 THR 4 65 36 29 80.6 0.9 . 1 55 GLY 3 37 18 14 77.8 0.8 . 1 56 LEU 7 85 68 45 66.2 0.3 . 1 57 ASN 6 50 24 19 79.2 0.9 . 1 58 ALA 3 40 24 19 79.2 0.9 . 1 59 GLY 3 3 5 0 0.0 -2.4 >sigma 1 60 GLY 3 1 6 1 16.7 -1.7 >sigma 1 61 HIS 6 15 14 8 57.1 -0.0 . 1 62 SER 4 17 14 9 64.3 0.3 . 1 63 ALA 3 21 14 9 64.3 0.3 . 1 64 THR 4 39 20 16 80.0 0.9 . 1 65 PHE 7 61 68 36 52.9 -0.2 . 1 66 PHE 7 60 55 33 60.0 0.1 . 1 67 SER 4 49 24 22 91.7 1.4 >sigma 1 68 LEU 7 94 71 59 83.1 1.0 >sigma 1 69 GLU 5 42 29 22 75.9 0.7 . 1 70 GLU 5 32 26 18 69.2 0.5 . 1 71 GLU 5 15 14 8 57.1 -0.0 . 1 72 VAL 5 75 51 38 74.5 0.7 . 1 73 VAL 5 51 39 27 69.2 0.5 . 1 74 ASN 6 20 13 11 84.6 1.1 >sigma 1 75 ASN 6 43 32 15 46.9 -0.5 . 1 76 PHE 7 62 63 38 60.3 0.1 . 1 77 VAL 5 47 38 25 65.8 0.3 . 1 78 LYS 7 31 21 16 76.2 0.7 . 1 79 VAL 5 68 49 34 69.4 0.5 . 1 80 MET 6 44 54 26 48.1 -0.4 . 1 81 THR 4 45 36 22 61.1 0.1 . 1 82 GLU 5 27 18 11 61.1 0.1 . 1 83 GLY 3 33 21 16 76.2 0.7 . 1 84 GLY 3 30 16 14 87.5 1.2 >sigma 1 85 SER 4 36 19 16 84.2 1.1 >sigma 1 86 PHE 7 33 40 19 47.5 -0.4 . 1 87 LYS 7 27 26 17 65.4 0.3 . 1 88 THR 4 57 39 32 82.1 1.0 . 1 89 SER 4 30 21 14 66.7 0.4 . 1 90 LEU 7 69 36 27 75.0 0.7 . 1 91 TYR 6 65 60 34 56.7 -0.1 . 1 92 TYR 6 47 40 29 72.5 0.6 . 1 93 GLY 3 16 15 7 46.7 -0.5 . 1 94 TYR 6 30 44 17 38.6 -0.8 . 1 95 LYS 7 11 20 7 35.0 -1.0 . 1 96 GLU 5 6 10 4 40.0 -0.8 . 1 97 GLU 5 6 30 4 13.3 -1.9 >sigma 1 98 GLN 7 25 24 11 45.8 -0.5 . 1 99 SER 4 20 24 10 41.7 -0.7 . 1 100 VAL 5 32 38 16 42.1 -0.7 . 1 101 ILE 6 16 17 10 58.8 0.0 . 1 102 ASN 6 12 13 10 76.9 0.8 . 1 103 GLY 3 30 19 15 78.9 0.9 . 1 104 ILE 6 52 42 27 64.3 0.3 . 1 105 GLN 7 31 21 16 76.2 0.7 . 1 106 ASN 6 33 17 13 76.5 0.8 . 1 107 LYS 7 47 53 26 49.1 -0.4 . 1 108 GLU 5 33 23 15 65.2 0.3 . 1 109 ILE 6 62 46 29 63.0 0.2 . 1 110 ILE 6 44 29 21 72.4 0.6 . 1 111 THR 4 50 40 29 72.5 0.6 . 1 112 LYS 7 25 30 13 43.3 -0.6 . 1 113 ILE 6 49 39 26 66.7 0.4 . 1 114 GLU 5 30 16 12 75.0 0.7 . 1 115 LYS 7 37 24 16 66.7 0.4 . 1 116 ILE 6 51 39 28 71.8 0.6 . 1 117 ASP 4 11 7 4 57.1 -0.0 . 1 118 GLY 3 15 12 8 66.7 0.4 . 1 119 THR 4 33 19 15 78.9 0.9 . 1 120 GLU 5 38 29 19 65.5 0.3 . 1 121 TYR 6 87 56 42 75.0 0.7 . 1 122 ILE 6 84 71 44 62.0 0.2 . 1 123 THR 4 38 32 26 81.3 1.0 . 1 124 PHE 7 50 54 27 50.0 -0.3 . 1 125 SER 4 23 20 13 65.0 0.3 . 1 126 GLY 3 23 18 11 61.1 0.1 . 1 127 ASP 4 26 26 15 57.7 -0.0 . 1 128 LYS 7 26 22 11 50.0 -0.3 . 1 129 ILE 6 43 49 27 55.1 -0.1 . 1 130 LYS 7 18 20 10 50.0 -0.3 . 1 131 ASN 6 6 13 4 30.8 -1.1 >sigma 1 132 SER 4 21 21 14 66.7 0.4 . 1 133 GLY 3 5 11 3 27.3 -1.3 >sigma 1 134 ASP 4 9 11 4 36.4 -0.9 . 1 135 LYS 7 26 24 12 50.0 -0.3 . 1 136 VAL 5 40 35 22 62.9 0.2 . 1 137 ALA 3 30 23 20 87.0 1.2 >sigma 1 138 GLU 5 44 33 23 69.7 0.5 . 1 139 TYR 6 50 56 28 50.0 -0.3 . 1 140 ALA 3 53 37 33 89.2 1.3 >sigma 1 141 ILE 6 72 64 37 57.8 -0.0 . 1 142 SER 4 49 24 20 83.3 1.0 >sigma 1 143 LEU 7 75 66 37 56.1 -0.1 . 1 144 GLU 5 24 29 13 44.8 -0.6 . 1 145 GLU 5 36 29 18 62.1 0.2 . 1 146 LEU 7 60 69 37 53.6 -0.2 . 1 147 LYS 7 38 42 24 57.1 -0.0 . 1 148 LYS 7 17 19 9 47.4 -0.4 . 1 149 ASN 6 26 24 14 58.3 0.0 . 1 150 LEU 7 66 55 33 60.0 0.1 . 1 151 LYS 7 16 6 5 83.3 1.0 >sigma stop_ save_
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