NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
573351 | 2m63 | 19106 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m63 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 159 _NOE_completeness_stats.Total_atom_count 2413 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 832 _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 50.3 _NOE_completeness_stats.Constraint_unexpanded_count 3728 _NOE_completeness_stats.Constraint_count 3728 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3021 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 936 _NOE_completeness_stats.Constraint_surplus_count 319 _NOE_completeness_stats.Constraint_observed_count 2473 _NOE_completeness_stats.Constraint_expected_count 2763 _NOE_completeness_stats.Constraint_matched_count 1390 _NOE_completeness_stats.Constraint_unmatched_count 1083 _NOE_completeness_stats.Constraint_exp_nonobs_count 1373 _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 803 783 473 60.4 0.9 . medium-range 879 877 444 50.6 -0.1 . long-range 791 1103 473 42.9 -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 49 35 0 6 17 10 2 0 0 0 . 0 71.4 71.4 shell 2.00 2.50 308 225 0 22 75 63 36 16 12 1 . 0 73.1 72.8 shell 2.50 3.00 518 345 0 14 99 135 60 23 13 1 . 0 66.6 69.1 shell 3.00 3.50 724 372 1 2 40 147 112 45 24 1 . 0 51.4 61.1 shell 3.50 4.00 1164 413 0 0 8 69 190 88 47 11 . 0 35.5 50.3 shell 4.00 4.50 1645 460 0 0 2 12 109 208 109 20 . 0 28.0 42.0 shell 4.50 5.00 2364 349 0 0 1 2 20 114 162 50 . 0 14.8 32.5 shell 5.00 5.50 2678 221 0 0 0 1 4 19 103 94 . 0 8.3 25.6 shell 5.50 6.00 3039 52 0 0 0 1 0 3 24 24 . 0 1.7 19.8 shell 6.00 6.50 3322 1 0 0 0 0 0 0 0 1 . 0 0.0 15.6 shell 6.50 7.00 3766 0 0 0 0 0 0 0 0 0 . 0 0.0 12.6 shell 7.00 7.50 4042 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5 shell 7.50 8.00 4469 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 shell 8.00 8.50 4847 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 8.50 9.00 4967 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 sums . . 37902 2473 1 44 242 440 533 516 494 203 . 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 3 HIS 6 0 2 0 0.0 -3.5 >sigma 1 4 MET 6 4 5 2 40.0 -0.8 . 1 5 ALA 3 5 6 3 50.0 -0.1 . 1 6 CYS 4 4 6 3 50.0 -0.1 . 1 7 THR 4 6 8 5 62.5 0.7 . 1 8 GLY 3 14 12 9 75.0 1.6 >sigma 1 9 PRO 5 34 50 24 48.0 -0.3 . 1 10 SER 4 17 27 10 37.0 -1.0 >sigma 1 11 LEU 7 46 55 26 47.3 -0.3 . 1 12 PRO 5 31 32 20 62.5 0.7 . 1 13 SER 4 21 27 12 44.4 -0.5 . 1 14 ALA 3 37 34 22 64.7 0.9 . 1 15 PHE 7 71 66 49 74.2 1.5 >sigma 1 16 ASP 4 28 16 12 75.0 1.6 >sigma 1 17 ILE 6 49 39 27 69.2 1.2 >sigma 1 18 LEU 7 55 62 27 43.5 -0.6 . 1 19 GLY 3 25 17 14 82.4 2.1 >sigma 1 20 ALA 3 14 13 8 61.5 0.7 . 1 21 ALA 3 31 26 16 61.5 0.7 . 1 22 GLY 3 17 16 10 62.5 0.7 . 1 23 GLN 7 28 29 15 51.7 -0.0 . 1 24 ASP 4 21 18 11 61.1 0.6 . 1 25 LYS 7 41 46 24 52.2 0.0 . 1 26 LEU 7 53 69 25 36.2 -1.1 >sigma 1 27 LEU 7 41 44 21 47.7 -0.3 . 1 28 TYR 6 51 36 29 80.6 2.0 >sigma 1 29 LEU 7 35 66 25 37.9 -1.0 . 1 30 LYS 7 33 72 22 30.6 -1.5 >sigma 1 31 HIS 6 35 31 17 54.8 0.2 . 1 32 LYS 7 34 33 17 51.5 -0.0 . 1 33 LEU 7 54 67 26 38.8 -0.9 . 1 34 LYS 7 27 28 13 46.4 -0.4 . 1 35 THR 4 17 11 8 72.7 1.4 >sigma 1 36 PRO 5 13 15 9 60.0 0.6 . 1 37 ARG 7 27 31 18 58.1 0.4 . 1 38 PRO 5 8 8 4 50.0 -0.1 . 1 39 GLY 3 3 5 1 20.0 -2.2 >sigma 1 40 CYS 4 33 25 16 64.0 0.8 . 1 41 GLN 7 25 35 7 20.0 -2.2 >sigma 1 42 GLY 3 30 30 10 33.3 -1.3 >sigma 1 43 GLN 7 61 57 36 63.2 0.8 . 1 44 ASP 4 36 30 19 63.3 0.8 . 1 45 LEU 7 39 61 20 32.8 -1.3 >sigma 1 46 LEU 7 42 71 20 28.2 -1.6 >sigma 1 47 HIS 6 52 48 28 58.3 0.4 . 1 48 ALA 3 30 38 21 55.3 0.2 . 1 49 MET 6 51 58 32 55.2 0.2 . 1 50 VAL 5 34 73 20 27.4 -1.7 >sigma 1 51 LEU 7 40 80 32 40.0 -0.8 . 1 52 LEU 7 45 56 29 51.8 -0.0 . 1 53 LYS 7 32 58 17 29.3 -1.5 >sigma 1 54 LEU 7 36 63 20 31.7 -1.4 >sigma 1 55 GLY 3 12 11 6 54.5 0.2 . 1 56 GLN 7 25 35 14 40.0 -0.8 . 1 57 GLU 5 23 31 13 41.9 -0.7 . 1 58 THR 4 20 20 11 55.0 0.2 . 1 59 GLU 5 33 37 20 54.1 0.1 . 1 60 ALA 3 31 46 22 47.8 -0.3 . 1 61 ARG 7 27 39 18 46.2 -0.4 . 1 62 ILE 6 35 28 15 53.6 0.1 . 1 63 SER 4 21 18 12 66.7 1.0 >sigma 1 64 LEU 7 42 64 26 40.6 -0.8 . 1 65 GLU 5 25 17 11 64.7 0.9 . 1 66 ALA 3 22 19 11 57.9 0.4 . 1 67 LEU 7 43 54 23 42.6 -0.6 . 1 68 LYS 7 16 12 7 58.3 0.4 . 1 69 ALA 3 15 9 5 55.6 0.3 . 1 70 ASP 4 22 27 13 48.1 -0.3 . 1 71 ALA 3 19 26 10 38.5 -0.9 . 1 72 VAL 5 38 66 26 39.4 -0.9 . 1 73 ALA 3 25 41 18 43.9 -0.5 . 1 74 ARG 7 16 27 9 33.3 -1.3 >sigma 1 75 LEU 7 44 67 33 49.3 -0.2 . 1 76 VAL 5 46 65 30 46.2 -0.4 . 1 77 ALA 3 31 38 19 50.0 -0.1 . 1 78 ARG 7 38 64 21 32.8 -1.3 >sigma 1 79 GLN 7 37 44 23 52.3 0.0 . 1 80 TRP 10 82 72 53 73.6 1.5 >sigma 1 81 ALA 3 29 37 21 56.8 0.3 . 1 82 GLY 3 10 11 7 63.6 0.8 . 1 83 VAL 5 28 35 17 48.6 -0.2 . 1 84 ASP 4 10 10 4 40.0 -0.8 . 1 85 SER 4 20 25 11 44.0 -0.5 . 1 86 THR 4 12 11 4 36.4 -1.1 >sigma 1 87 GLU 5 14 18 9 50.0 -0.1 . 1 88 ASP 4 14 10 8 80.0 1.9 >sigma 1 89 PRO 5 10 8 6 75.0 1.6 >sigma 1 90 GLU 5 11 8 6 75.0 1.6 >sigma 1 91 GLU 5 21 20 14 70.0 1.2 >sigma 1 92 PRO 5 32 52 26 50.0 -0.1 . 1 93 PRO 5 13 18 7 38.9 -0.9 . 1 94 ASP 4 12 32 9 28.1 -1.6 >sigma 1 95 VAL 5 39 36 20 55.6 0.3 . 1 96 SER 4 21 28 17 60.7 0.6 . 1 97 TRP 10 96 80 55 68.8 1.2 >sigma 1 98 ALA 3 34 36 18 50.0 -0.1 . 1 99 VAL 5 69 50 37 74.0 1.5 >sigma 1 100 ALA 3 51 34 26 76.5 1.7 >sigma 1 101 ARG 7 37 54 20 37.0 -1.0 >sigma 1 102 LEU 7 44 65 25 38.5 -0.9 . 1 103 TYR 6 82 69 51 73.9 1.5 >sigma 1 104 HIS 6 32 37 18 48.6 -0.2 . 1 105 LEU 7 47 43 25 58.1 0.4 . 1 106 LEU 7 57 70 31 44.3 -0.5 . 1 107 ALA 3 28 24 17 70.8 1.3 >sigma 1 108 GLU 5 20 21 13 61.9 0.7 . 1 109 GLU 5 34 38 19 50.0 -0.1 . 1 110 LYS 7 15 14 8 57.1 0.4 . 1 111 LEU 7 38 54 19 35.2 -1.1 >sigma 1 112 CYS 4 32 28 17 60.7 0.6 . 1 113 PRO 5 24 24 15 62.5 0.7 . 1 114 ALA 3 23 19 16 84.2 2.2 >sigma 1 115 SER 4 17 19 12 63.2 0.8 . 1 116 LEU 7 44 61 26 42.6 -0.6 . 1 117 ARG 7 56 62 31 50.0 -0.1 . 1 118 ASP 4 34 28 19 67.9 1.1 >sigma 1 119 VAL 5 50 38 25 65.8 1.0 . 1 120 ALA 3 35 35 23 65.7 0.9 . 1 121 TYR 6 68 68 36 52.9 0.1 . 1 122 GLN 7 59 46 27 58.7 0.5 . 1 123 GLU 5 20 21 13 61.9 0.7 . 1 124 ALA 3 45 39 25 64.1 0.8 . 1 125 VAL 5 48 52 27 51.9 0.0 . 1 126 ARG 7 21 25 12 48.0 -0.3 . 1 127 THR 4 28 31 16 51.6 -0.0 . 1 128 LEU 7 67 80 37 46.3 -0.4 . 1 129 SER 4 27 23 15 65.2 0.9 . 1 130 SER 4 9 15 7 46.7 -0.4 . 1 131 ARG 7 32 28 16 57.1 0.4 . 1 132 ASP 4 16 12 5 41.7 -0.7 . 1 133 ASP 4 32 36 19 52.8 0.1 . 1 134 HIS 6 7 13 4 30.8 -1.4 >sigma 1 135 ARG 7 35 42 16 38.1 -0.9 . 1 136 LEU 7 59 67 35 52.2 0.0 . 1 137 GLY 3 23 16 11 68.8 1.2 >sigma 1 138 GLU 5 24 25 11 44.0 -0.5 . 1 139 LEU 7 109 86 55 64.0 0.8 . 1 140 GLN 7 57 56 29 51.8 -0.0 . 1 141 ASP 4 22 18 8 44.4 -0.5 . 1 142 GLU 5 31 34 15 44.1 -0.5 . 1 143 ALA 3 54 41 26 63.4 0.8 . 1 144 ARG 7 37 48 17 35.4 -1.1 >sigma 1 145 ASN 6 22 17 10 58.8 0.5 . 1 146 ARG 7 23 35 11 31.4 -1.4 >sigma 1 147 CYS 4 29 28 15 53.6 0.1 . 1 148 GLY 3 8 15 4 26.7 -1.7 >sigma 1 149 TRP 10 66 62 35 56.5 0.3 . 1 150 ASP 4 21 22 10 45.5 -0.4 . 1 151 ILE 6 68 66 33 50.0 -0.1 . 1 152 ALA 3 23 31 14 45.2 -0.5 . 1 153 GLY 3 11 8 4 50.0 -0.1 . 1 154 ASP 4 10 21 6 28.6 -1.6 >sigma 1 155 PRO 5 14 13 8 61.5 0.7 . 1 156 GLY 3 7 14 6 42.9 -0.6 . 1 157 SER 4 5 9 3 33.3 -1.3 >sigma 1 158 ILE 6 7 10 4 40.0 -0.8 . 1 159 ARG 7 3 3 3 100.0 3.3 >sigma stop_ save_
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