NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
562513 | 2lt2 | 17957 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lt2 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 145 _NOE_completeness_stats.Total_atom_count 2304 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 801 _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 37.6 _NOE_completeness_stats.Constraint_unexpanded_count 1455 _NOE_completeness_stats.Constraint_count 1455 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2059 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 181 _NOE_completeness_stats.Constraint_intraresidue_count 230 _NOE_completeness_stats.Constraint_surplus_count 4 _NOE_completeness_stats.Constraint_observed_count 1040 _NOE_completeness_stats.Constraint_expected_count 2055 _NOE_completeness_stats.Constraint_matched_count 773 _NOE_completeness_stats.Constraint_unmatched_count 267 _NOE_completeness_stats.Constraint_exp_nonobs_count 1282 _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 463 667 369 55.3 1.0 . medium-range 249 501 170 33.9 -0.3 . long-range 328 887 234 26.4 -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 14 6 0 0 0 0 0 4 0 2 . 0 42.9 42.9 shell 2.00 2.50 190 118 0 0 31 29 8 34 1 15 . 0 62.1 60.8 shell 2.50 3.00 393 221 0 0 12 71 35 60 10 33 . 0 56.2 57.8 shell 3.00 3.50 560 217 0 0 2 17 40 82 13 63 . 0 38.8 48.6 shell 3.50 4.00 898 211 0 0 0 10 15 74 28 84 . 0 23.5 37.6 shell 4.00 4.50 1364 151 0 0 0 0 8 31 30 82 . 0 11.1 27.0 shell 4.50 5.00 1916 80 0 0 0 0 2 6 13 59 . 0 4.2 18.8 shell 5.00 5.50 2315 24 0 0 0 0 0 2 0 22 . 0 1.0 13.4 shell 5.50 6.00 2642 11 0 0 0 0 0 0 0 11 . 0 0.4 10.1 shell 6.00 6.50 2926 1 0 0 0 0 0 0 0 1 . 0 0.0 7.9 shell 6.50 7.00 3294 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 7.00 7.50 3568 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 shell 7.50 8.00 3932 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3 shell 8.00 8.50 4262 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7 shell 8.50 9.00 4434 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2 sums . . 32708 1040 0 0 45 127 108 293 95 372 . 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 MET 6 0 3 0 0.0 -2.9 >sigma 1 2 SER 4 0 7 0 0.0 -2.9 >sigma 1 3 LYS 7 1 9 1 11.1 -2.1 >sigma 1 4 ILE 6 4 10 3 30.0 -0.7 . 1 5 GLU 5 4 10 4 40.0 -0.0 . 1 6 GLU 5 3 9 3 33.3 -0.5 . 1 7 PHE 7 13 28 10 35.7 -0.3 . 1 8 LEU 7 15 51 13 25.5 -1.0 >sigma 1 9 THR 4 15 19 10 52.6 0.9 . 1 10 ALA 3 11 11 9 81.8 3.0 >sigma 1 11 GLU 5 7 18 6 33.3 -0.5 . 1 12 GLU 5 14 46 11 23.9 -1.2 >sigma 1 13 GLU 5 18 30 13 43.3 0.2 . 1 14 LYS 7 12 19 9 47.4 0.5 . 1 15 ALA 3 14 20 11 55.0 1.1 >sigma 1 16 ILE 6 25 59 16 27.1 -0.9 . 1 17 VAL 5 17 42 15 35.7 -0.3 . 1 18 ASP 4 13 17 11 64.7 1.8 >sigma 1 19 ALA 3 12 22 8 36.4 -0.3 . 1 20 ILE 6 22 50 16 32.0 -0.6 . 1 21 ARG 7 14 32 9 28.1 -0.9 . 1 22 ASP 4 9 16 7 43.8 0.3 . 1 23 ALA 3 14 25 9 36.0 -0.3 . 1 24 GLU 5 13 20 8 40.0 -0.0 . 1 25 LYS 7 18 21 12 57.1 1.2 >sigma 1 26 ASN 6 17 21 13 61.9 1.6 >sigma 1 27 THR 4 26 36 20 55.6 1.1 >sigma 1 28 SER 4 11 13 8 61.5 1.5 >sigma 1 29 GLY 3 12 16 8 50.0 0.7 . 1 30 GLU 5 14 30 6 20.0 -1.4 >sigma 1 31 ILE 6 22 43 14 32.6 -0.5 . 1 32 ARG 7 13 40 10 25.0 -1.1 >sigma 1 33 VAL 5 12 47 7 14.9 -1.8 >sigma 1 34 HIS 6 27 41 18 43.9 0.3 . 1 35 LEU 7 25 39 15 38.5 -0.1 . 1 36 GLU 5 18 25 14 56.0 1.1 >sigma 1 37 LYS 7 11 30 11 36.7 -0.2 . 1 38 THR 4 11 21 10 47.6 0.5 . 1 39 SER 4 9 21 4 19.0 -1.5 >sigma 1 40 GLU 5 6 14 4 28.6 -0.8 . 1 41 ILE 6 13 32 12 37.5 -0.2 . 1 42 ASP 4 10 20 9 45.0 0.3 . 1 43 VAL 5 15 33 14 42.4 0.2 . 1 44 PHE 7 18 22 13 59.1 1.4 >sigma 1 45 ASP 4 9 22 7 31.8 -0.6 . 1 46 ARG 7 12 50 11 22.0 -1.3 >sigma 1 47 ALA 3 17 34 15 44.1 0.3 . 1 48 MET 6 15 25 12 48.0 0.6 . 1 49 ASP 4 10 19 8 42.1 0.1 . 1 50 VAL 5 21 42 18 42.9 0.2 . 1 51 PHE 7 26 71 23 32.4 -0.6 . 1 52 HIS 6 13 23 10 43.5 0.2 . 1 53 ASN 6 8 19 8 42.1 0.1 . 1 54 LEU 7 11 37 9 24.3 -1.1 >sigma 1 55 LYS 7 7 15 6 40.0 -0.0 . 1 56 MET 6 10 44 8 18.2 -1.6 >sigma 1 57 ASP 4 8 14 8 57.1 1.2 >sigma 1 58 ASN 6 8 11 5 45.5 0.4 . 1 59 THR 4 10 22 7 31.8 -0.6 . 1 60 LYS 7 7 18 6 33.3 -0.5 . 1 61 LEU 7 12 32 9 28.1 -0.9 . 1 62 GLN 7 12 23 10 43.5 0.2 . 1 63 ASN 6 13 37 9 24.3 -1.1 >sigma 1 64 GLY 3 12 21 7 33.3 -0.5 . 1 65 VAL 5 18 47 11 23.4 -1.2 >sigma 1 66 LEU 7 28 68 19 27.9 -0.9 . 1 67 ILE 6 18 57 9 15.8 -1.7 >sigma 1 68 TYR 6 32 51 23 45.1 0.4 . 1 69 VAL 5 26 47 21 44.7 0.3 . 1 70 ALA 3 21 30 15 50.0 0.7 . 1 71 VAL 5 26 44 19 43.2 0.2 . 1 72 GLU 5 16 33 11 33.3 -0.5 . 1 73 ASP 4 12 16 9 56.3 1.2 >sigma 1 74 LYS 7 14 28 10 35.7 -0.3 . 1 75 THR 4 12 15 11 73.3 2.4 >sigma 1 76 PHE 7 30 52 24 46.2 0.4 . 1 77 VAL 5 23 36 19 52.8 0.9 . 1 78 ILE 6 27 58 19 32.8 -0.5 . 1 79 TYR 6 24 35 12 34.3 -0.4 . 1 80 GLY 3 14 23 8 34.8 -0.4 . 1 81 ASP 4 12 29 8 27.6 -0.9 . 1 82 LYS 7 9 14 7 50.0 0.7 . 1 83 GLY 3 7 19 6 31.6 -0.6 . 1 84 ILE 6 22 59 16 27.1 -0.9 . 1 85 ASN 6 14 16 11 68.8 2.0 >sigma 1 86 ASP 4 10 13 8 61.5 1.5 >sigma 1 87 VAL 5 18 36 14 38.9 -0.1 . 1 88 VAL 5 24 48 21 43.8 0.3 . 1 89 SER 4 12 15 8 53.3 0.9 . 1 90 ASP 4 8 11 5 45.5 0.4 . 1 91 ASP 4 8 15 8 53.3 0.9 . 1 92 PHE 7 31 52 26 50.0 0.7 . 1 93 TRP 10 33 54 20 37.0 -0.2 . 1 94 ASP 4 12 16 8 50.0 0.7 . 1 95 THR 4 7 13 7 53.8 1.0 . 1 96 THR 4 16 25 9 36.0 -0.3 . 1 97 ARG 7 22 39 15 38.5 -0.1 . 1 98 ASN 6 12 15 9 60.0 1.4 >sigma 1 99 ALA 3 13 25 10 40.0 -0.0 . 1 100 ILE 6 33 62 26 41.9 0.1 . 1 101 GLN 7 12 30 9 30.0 -0.7 . 1 102 LEU 7 10 19 9 47.4 0.5 . 1 103 GLN 7 18 37 14 37.8 -0.2 . 1 104 PHE 7 31 58 23 39.7 -0.0 . 1 105 LYS 7 10 20 7 35.0 -0.4 . 1 106 GLN 7 13 18 10 55.6 1.1 >sigma 1 107 GLY 3 7 14 5 35.7 -0.3 . 1 108 ASN 6 10 20 7 35.0 -0.4 . 1 109 PHE 7 20 42 15 35.7 -0.3 . 1 110 LYS 7 14 53 9 17.0 -1.7 >sigma 1 111 GLN 7 10 27 8 29.6 -0.8 . 1 112 GLY 3 21 32 17 53.1 0.9 . 1 113 LEU 7 15 57 11 19.3 -1.5 >sigma 1 114 VAL 5 17 42 15 35.7 -0.3 . 1 115 ASP 4 12 22 10 45.5 0.4 . 1 116 GLY 3 13 26 11 42.3 0.2 . 1 117 ILE 6 20 51 14 27.5 -0.9 . 1 118 GLU 5 10 16 8 50.0 0.7 . 1 119 LYS 7 12 29 10 34.5 -0.4 . 1 120 ALA 3 17 25 13 52.0 0.8 . 1 121 GLY 3 15 22 11 50.0 0.7 . 1 122 MET 6 8 15 8 53.3 0.9 . 1 123 ALA 3 10 22 10 45.5 0.4 . 1 124 LEU 7 25 54 18 33.3 -0.5 . 1 125 ALA 3 17 22 13 59.1 1.4 >sigma 1 126 LYS 7 9 17 7 41.2 0.1 . 1 127 TYR 6 23 41 21 51.2 0.8 . 1 128 PHE 7 18 34 12 35.3 -0.3 . 1 129 PRO 5 6 12 5 41.7 0.1 . 1 130 TRP 10 25 29 16 55.2 1.1 >sigma 1 131 LYS 7 10 17 8 47.1 0.5 . 1 132 LYS 7 12 13 8 61.5 1.5 >sigma 1 133 ASP 4 5 9 5 55.6 1.1 >sigma 1 134 ASP 4 12 19 9 47.4 0.5 . 1 135 ILE 6 9 17 5 29.4 -0.8 . 1 136 ASP 4 8 8 4 50.0 0.7 . 1 137 GLU 5 4 18 2 11.1 -2.1 >sigma 1 138 LEU 7 11 37 6 16.2 -1.7 >sigma 1 139 PRO 5 7 18 4 22.2 -1.3 >sigma 1 140 ASN 6 9 25 7 28.0 -0.9 . 1 141 THR 4 13 14 9 64.3 1.7 >sigma 1 142 ILE 6 15 34 10 29.4 -0.8 . 1 143 SER 4 12 17 6 35.3 -0.3 . 1 144 LYS 7 12 14 8 57.1 1.2 >sigma 1 145 GLY 3 10 11 7 63.6 1.7 >sigma stop_ save_
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