NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
594315 | 2ms4 | 25104 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ms4 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 174 _NOE_completeness_stats.Total_atom_count 2636 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 925 _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 38.2 _NOE_completeness_stats.Constraint_unexpanded_count 2200 _NOE_completeness_stats.Constraint_count 2200 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2710 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 135 _NOE_completeness_stats.Constraint_intraresidue_count 405 _NOE_completeness_stats.Constraint_surplus_count 141 _NOE_completeness_stats.Constraint_observed_count 1519 _NOE_completeness_stats.Constraint_expected_count 2585 _NOE_completeness_stats.Constraint_matched_count 987 _NOE_completeness_stats.Constraint_unmatched_count 532 _NOE_completeness_stats.Constraint_exp_nonobs_count 1598 _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 504 674 331 49.1 0.9 . medium-range 264 416 164 39.4 0.3 . long-range 740 1409 484 34.4 0.1 . intermolecular 11 86 8 9.3 -1.3 >sigma 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 25 0 0 3 9 4 7 2 0 . 0 62.5 62.5 shell 2.00 2.50 282 183 0 1 10 73 60 32 5 2 . 0 64.9 64.6 shell 2.50 3.00 471 230 0 0 1 59 89 65 10 2 . 4 48.8 55.2 shell 3.00 3.50 671 242 0 0 4 16 74 104 29 11 . 4 36.1 46.4 shell 3.50 4.00 1121 307 0 0 0 4 47 142 84 21 . 9 27.4 38.2 shell 4.00 4.50 1693 273 0 0 0 0 12 87 113 37 . 24 16.1 29.5 shell 4.50 5.00 2427 166 0 0 0 0 2 24 62 52 . 26 6.8 21.3 shell 5.00 5.50 2779 65 0 0 0 0 0 2 14 26 . 23 2.3 15.7 shell 5.50 6.00 3273 25 0 0 0 0 0 1 0 12 . 12 0.8 11.9 shell 6.00 6.50 3736 3 0 0 0 0 0 0 0 0 . 3 0.1 9.2 shell 6.50 7.00 4297 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3 shell 7.00 7.50 4474 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 shell 7.50 8.00 5163 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0 shell 8.00 8.50 5618 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 8.50 9.00 5975 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6 sums . . 42020 1519 0 1 18 161 288 464 319 163 . 105 . . 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 0 4 0 0.0 -1.9 >sigma 1 2 VAL 5 5 9 2 22.2 -0.8 . 1 3 ASN 6 13 27 11 40.7 0.2 . 1 4 PRO 5 18 26 12 46.2 0.5 . 1 5 THR 4 24 27 17 63.0 1.4 >sigma 1 6 VAL 5 38 50 19 38.0 0.1 . 1 7 PHE 7 29 47 21 44.7 0.4 . 1 8 PHE 7 31 53 21 39.6 0.2 . 1 9 ASP 4 19 23 15 65.2 1.5 >sigma 1 10 ILE 6 60 60 41 68.3 1.7 >sigma 1 11 ALA 3 37 31 26 83.9 2.5 >sigma 1 12 VAL 5 42 48 25 52.1 0.8 . 1 13 ASP 4 18 16 10 62.5 1.4 >sigma 1 14 GLY 3 9 10 5 50.0 0.7 . 1 15 GLU 5 13 13 7 53.8 0.9 . 1 16 PRO 5 14 15 9 60.0 1.2 >sigma 1 17 LEU 7 44 49 28 57.1 1.1 >sigma 1 18 GLY 3 17 19 10 52.6 0.8 . 1 19 ARG 7 9 24 8 33.3 -0.2 . 1 20 VAL 5 47 48 30 62.5 1.4 >sigma 1 21 SER 4 24 28 14 50.0 0.7 . 1 22 PHE 7 48 68 37 54.4 0.9 . 1 23 GLU 5 17 33 13 39.4 0.1 . 1 24 LEU 7 49 63 29 46.0 0.5 . 1 25 PHE 7 27 64 20 31.3 -0.3 . 1 26 ALA 3 29 25 17 68.0 1.6 >sigma 1 27 ASP 4 10 10 6 60.0 1.2 >sigma 1 28 LYS 7 21 52 14 26.9 -0.5 . 1 29 VAL 5 49 60 34 56.7 1.1 >sigma 1 30 PRO 5 13 15 9 60.0 1.2 >sigma 1 31 LYS 7 13 34 9 26.5 -0.5 . 1 32 THR 4 24 40 16 40.0 0.2 . 1 33 ALA 3 31 36 19 52.8 0.8 . 1 34 GLU 5 13 20 9 45.0 0.4 . 1 35 ASN 6 17 52 13 25.0 -0.6 . 1 36 PHE 7 17 58 9 15.5 -1.1 >sigma 1 37 ARG 7 19 41 12 29.3 -0.4 . 1 38 ALA 3 26 34 18 52.9 0.9 . 1 39 LEU 7 27 54 19 35.2 -0.1 . 1 40 SER 4 13 23 10 43.5 0.4 . 1 41 THR 4 19 19 9 47.4 0.6 . 1 42 GLY 3 7 24 5 20.8 -0.8 . 1 43 GLU 5 8 20 5 25.0 -0.6 . 1 44 LYS 7 24 42 18 42.9 0.3 . 1 45 GLY 3 5 8 3 37.5 0.0 . 1 46 PHE 7 19 40 15 37.5 0.0 . 1 47 GLY 3 5 16 3 18.8 -0.9 . 1 48 TYR 6 4 29 0 0.0 -1.9 >sigma 1 49 LYS 7 13 17 6 35.3 -0.1 . 1 50 GLY 3 7 14 4 28.6 -0.4 . 1 51 SER 4 7 23 5 21.7 -0.8 . 1 52 CYS 4 9 13 7 53.8 0.9 . 1 53 PHE 7 16 60 12 20.0 -0.9 . 1 54 HIS 6 1 9 1 11.1 -1.3 >sigma 1 55 ARG 7 10 43 6 14.0 -1.2 >sigma 1 56 ILE 6 42 64 26 40.6 0.2 . 1 57 ILE 6 23 51 14 27.5 -0.5 . 1 58 PRO 5 13 25 9 36.0 -0.0 . 1 59 GLY 3 5 10 4 40.0 0.2 . 1 60 PHE 7 20 61 12 19.7 -0.9 . 1 61 MET 6 14 47 10 21.3 -0.8 . 1 62 CYS 4 13 32 10 31.3 -0.3 . 1 63 GLN 7 14 50 7 14.0 -1.2 >sigma 1 64 GLY 3 3 19 2 10.5 -1.4 >sigma 1 65 GLY 3 0 19 0 0.0 -1.9 >sigma 1 66 ASP 4 0 6 0 0.0 -1.9 >sigma 1 67 PHE 7 0 10 0 0.0 -1.9 >sigma 1 68 THR 4 6 16 2 12.5 -1.3 >sigma 1 69 ARG 7 13 21 7 33.3 -0.2 . 1 70 HIS 6 0 10 0 0.0 -1.9 >sigma 1 71 ASN 6 1 7 1 14.3 -1.2 >sigma 1 72 GLY 3 3 7 2 28.6 -0.4 . 1 73 THR 4 15 31 8 25.8 -0.6 . 1 74 GLY 3 4 13 3 23.1 -0.7 . 1 75 GLY 3 6 14 1 7.1 -1.6 >sigma 1 76 LYS 7 15 35 9 25.7 -0.6 . 1 77 SER 4 13 33 8 24.2 -0.7 . 1 78 ILE 6 42 60 30 50.0 0.7 . 1 79 TYR 6 13 28 8 28.6 -0.4 . 1 80 GLY 3 5 8 3 37.5 0.0 . 1 81 GLU 5 10 20 9 45.0 0.4 . 1 82 LYS 7 25 32 16 50.0 0.7 . 1 83 PHE 7 24 51 16 31.4 -0.3 . 1 84 GLU 5 15 23 10 43.5 0.4 . 1 85 ASP 4 13 16 6 37.5 0.0 . 1 86 GLU 5 18 30 13 43.3 0.3 . 1 87 ASN 6 17 26 15 57.7 1.1 >sigma 1 88 PHE 7 7 19 4 21.1 -0.8 . 1 89 ILE 6 27 39 16 41.0 0.2 . 1 90 LEU 7 42 62 28 45.2 0.4 . 1 91 LYS 7 12 18 9 50.0 0.7 . 1 92 HIS 6 17 32 12 37.5 0.0 . 1 93 THR 4 20 16 10 62.5 1.4 >sigma 1 94 GLY 3 8 15 6 40.0 0.2 . 1 95 PRO 5 17 17 7 41.2 0.2 . 1 96 GLY 3 19 24 15 62.5 1.4 >sigma 1 97 ILE 6 36 52 24 46.2 0.5 . 1 98 LEU 7 33 58 23 39.7 0.2 . 1 99 SER 4 12 27 8 29.6 -0.4 . 1 100 MET 6 16 51 10 19.6 -0.9 . 1 101 ALA 3 17 33 13 39.4 0.1 . 1 102 ASN 6 9 38 5 13.2 -1.2 >sigma 1 103 ALA 3 12 16 9 56.3 1.0 >sigma 1 104 GLY 3 7 13 6 46.2 0.5 . 1 105 PRO 5 10 7 5 71.4 1.8 >sigma 1 106 ASN 6 11 19 8 42.1 0.3 . 1 107 THR 4 18 30 12 40.0 0.2 . 1 108 ASN 6 8 28 5 17.9 -1.0 . 1 109 GLY 3 3 24 3 12.5 -1.3 >sigma 1 110 SER 4 10 18 5 27.8 -0.5 . 1 111 GLN 7 17 38 11 28.9 -0.4 . 1 112 PHE 7 17 56 12 21.4 -0.8 . 1 113 PHE 7 19 59 13 22.0 -0.8 . 1 114 ILE 6 37 59 29 49.2 0.7 . 1 115 CYS 4 18 29 15 51.7 0.8 . 1 116 THR 4 33 30 17 56.7 1.1 >sigma 1 117 ALA 3 22 15 10 66.7 1.6 >sigma 1 118 LYS 7 17 19 7 36.8 0.0 . 1 119 THR 4 30 33 19 57.6 1.1 >sigma 1 120 GLU 5 18 18 9 50.0 0.7 . 1 121 TRP 10 22 36 14 38.9 0.1 . 1 122 LEU 7 32 45 20 44.4 0.4 . 1 123 ASP 4 9 8 5 62.5 1.4 >sigma 1 124 GLY 3 4 5 1 20.0 -0.9 . 1 125 LYS 7 9 19 6 31.6 -0.3 . 1 126 HIS 6 2 13 2 15.4 -1.1 >sigma 1 127 VAL 5 20 37 10 27.0 -0.5 . 1 128 VAL 5 26 51 17 33.3 -0.2 . 1 129 PHE 7 13 68 9 13.2 -1.2 >sigma 1 130 GLY 3 15 24 9 37.5 0.0 . 1 131 LYS 7 29 38 15 39.5 0.1 . 1 132 VAL 5 39 55 27 49.1 0.7 . 1 133 LYS 7 24 40 16 40.0 0.2 . 1 134 GLU 5 18 20 12 60.0 1.2 >sigma 1 135 GLY 3 3 17 3 17.6 -1.0 >sigma 1 136 MET 6 34 41 22 53.7 0.9 . 1 137 ASN 6 9 15 5 33.3 -0.2 . 1 138 ILE 6 47 49 30 61.2 1.3 >sigma 1 139 VAL 5 46 55 34 61.8 1.3 >sigma 1 140 GLU 5 32 25 17 68.0 1.6 >sigma 1 141 ALA 3 23 25 14 56.0 1.0 >sigma 1 142 MET 6 33 57 23 40.4 0.2 . 1 143 GLU 5 30 35 22 62.9 1.4 >sigma 1 144 ARG 7 10 20 7 35.0 -0.1 . 1 145 PHE 7 34 47 23 48.9 0.6 . 1 146 GLY 3 11 21 8 38.1 0.1 . 1 147 SER 4 9 23 5 21.7 -0.8 . 1 148 ARG 7 0 21 0 0.0 -1.9 >sigma 1 149 ASN 6 2 14 1 7.1 -1.6 >sigma 1 150 GLY 3 5 22 5 22.7 -0.7 . 1 151 LYS 7 11 18 4 22.2 -0.8 . 1 152 THR 4 23 33 16 48.5 0.6 . 1 153 SER 4 4 13 4 30.8 -0.3 . 1 154 LYS 7 26 35 18 51.4 0.8 . 1 155 LYS 7 16 15 9 60.0 1.2 >sigma 1 156 ILE 6 48 66 30 45.5 0.5 . 1 157 THR 4 25 24 16 66.7 1.6 >sigma 1 158 ILE 6 38 59 30 50.8 0.7 . 1 159 ALA 3 20 23 12 52.2 0.8 . 1 160 ASP 4 18 22 12 54.5 0.9 . 1 161 CYS 4 17 21 11 52.4 0.8 . 1 162 GLY 3 9 7 4 57.1 1.1 >sigma 1 163 GLN 7 14 38 9 23.7 -0.7 . 1 164 LEU 7 30 28 17 60.7 1.3 >sigma 1 165 GLU 5 6 5 3 60.0 1.2 >sigma 2 1 PRO 5 0 5 0 0.0 -1.9 >sigma 2 2 GLU 5 0 11 0 0.0 -1.9 >sigma 2 3 PRO 5 3 21 3 14.3 -1.2 >sigma 2 4 GLY 3 1 16 1 6.3 -1.6 >sigma 2 5 PRO 5 4 34 3 8.8 -1.5 >sigma 2 6 TYR 6 0 13 0 0.0 -1.9 >sigma 2 7 ALA 3 3 19 1 5.3 -1.7 >sigma 2 8 GLN 7 0 20 0 0.0 -1.9 >sigma 2 9 PRO 5 0 5 0 0.0 -1.9 >sigma stop_ save_
Contact the webmaster for help, if required. Thursday, June 6, 2024 5:03:49 AM GMT (wattos1)