NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
575122 | 2m70 | 19167 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m70 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 155 _NOE_completeness_stats.Total_atom_count 2362 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 828 _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 46.1 _NOE_completeness_stats.Constraint_unexpanded_count 2349 _NOE_completeness_stats.Constraint_count 2349 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1680 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 599 _NOE_completeness_stats.Constraint_surplus_count 63 _NOE_completeness_stats.Constraint_observed_count 1687 _NOE_completeness_stats.Constraint_expected_count 1646 _NOE_completeness_stats.Constraint_matched_count 758 _NOE_completeness_stats.Constraint_unmatched_count 929 _NOE_completeness_stats.Constraint_exp_nonobs_count 888 _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 656 657 282 42.9 -0.5 . medium-range 515 383 214 55.9 1.0 >sigma long-range 516 606 262 43.2 -0.5 . 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 11 2 0 1 0 0 0 1 0 0 . 0 18.2 18.2 shell 2.00 2.50 238 135 85 14 10 17 5 3 1 0 . 0 56.7 55.0 shell 2.50 3.00 261 147 8 78 33 9 12 5 2 0 . 0 56.3 55.7 shell 3.00 3.50 421 192 0 15 91 41 17 22 6 0 . 0 45.6 51.1 shell 3.50 4.00 715 282 0 1 19 121 69 46 26 0 . 0 39.4 46.1 shell 4.00 4.50 1121 334 0 0 0 42 176 87 29 0 . 0 29.8 39.5 shell 4.50 5.00 1547 385 0 0 0 2 56 251 76 0 . 0 24.9 34.2 shell 5.00 5.50 1755 192 0 0 0 0 2 58 132 0 . 0 10.9 27.5 shell 5.50 6.00 2061 17 0 0 0 0 0 2 15 0 . 0 0.8 20.7 shell 6.00 6.50 2290 1 0 0 0 0 0 0 1 0 . 0 0.0 16.2 shell 6.50 7.00 2546 0 0 0 0 0 0 0 0 0 . 0 0.0 13.0 shell 7.00 7.50 2594 0 0 0 0 0 0 0 0 0 . 0 0.0 10.8 shell 7.50 8.00 2759 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2 shell 8.00 8.50 2993 0 0 0 0 0 0 0 0 0 . 0 0.0 7.9 shell 8.50 9.00 3028 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 sums . . 24340 1687 93 109 153 232 337 475 288 0 . 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 4 0 0.0 -1.4 >sigma 1 2 GLY 3 0 7 0 0.0 -1.4 >sigma 1 3 SER 4 0 6 0 0.0 -1.4 >sigma 1 4 SER 4 0 6 0 0.0 -1.4 >sigma 1 5 HIS 6 0 6 0 0.0 -1.4 >sigma 1 6 HIS 6 0 6 0 0.0 -1.4 >sigma 1 7 HIS 6 0 6 0 0.0 -1.4 >sigma 1 8 HIS 6 0 6 0 0.0 -1.4 >sigma 1 9 HIS 6 0 6 0 0.0 -1.4 >sigma 1 10 HIS 6 0 6 0 0.0 -1.4 >sigma 1 11 SER 4 0 6 0 0.0 -1.4 >sigma 1 12 SER 4 0 6 0 0.0 -1.4 >sigma 1 13 GLY 3 0 5 0 0.0 -1.4 >sigma 1 14 LEU 7 0 7 0 0.0 -1.4 >sigma 1 15 VAL 5 0 11 0 0.0 -1.4 >sigma 1 16 PRO 5 0 9 0 0.0 -1.4 >sigma 1 17 ARG 7 0 7 0 0.0 -1.4 >sigma 1 18 GLY 3 0 6 0 0.0 -1.4 >sigma 1 19 SER 4 0 5 0 0.0 -1.4 >sigma 1 20 HIS 6 0 6 0 0.0 -1.4 >sigma 1 21 MET 6 0 7 0 0.0 -1.4 >sigma 1 22 GLY 3 0 6 0 0.0 -1.4 >sigma 1 23 SER 4 0 5 0 0.0 -1.4 >sigma 1 24 ASP 4 0 6 0 0.0 -1.4 >sigma 1 25 LEU 7 0 9 0 0.0 -1.4 >sigma 1 26 GLU 5 0 10 0 0.0 -1.4 >sigma 1 27 ASP 4 0 7 0 0.0 -1.4 >sigma 1 28 MET 6 0 8 0 0.0 -1.4 >sigma 1 29 LYS 7 0 9 0 0.0 -1.4 >sigma 1 30 LYS 7 0 8 0 0.0 -1.4 >sigma 1 31 ARG 7 0 9 0 0.0 -1.4 >sigma 1 32 LEU 7 0 10 0 0.0 -1.4 >sigma 1 33 LYS 7 0 10 0 0.0 -1.4 >sigma 1 34 GLU 5 0 10 0 0.0 -1.4 >sigma 1 35 ILE 6 0 9 0 0.0 -1.4 >sigma 1 36 GLU 5 0 8 0 0.0 -1.4 >sigma 1 37 GLU 5 0 9 0 0.0 -1.4 >sigma 1 38 GLU 5 0 9 0 0.0 -1.4 >sigma 1 39 ALA 3 0 7 0 0.0 -1.4 >sigma 1 40 GLY 3 0 6 0 0.0 -1.4 >sigma 1 41 ALA 3 10 6 2 33.3 -0.1 . 1 42 LEU 7 14 4 2 50.0 0.5 . 1 43 ARG 7 24 14 4 28.6 -0.3 . 1 44 GLU 5 0 7 0 0.0 -1.4 >sigma 1 45 MET 6 34 27 13 48.1 0.4 . 1 46 GLN 7 25 13 6 46.2 0.3 . 1 47 ALA 3 25 11 8 72.7 1.4 >sigma 1 48 LYS 7 36 32 19 59.4 0.9 . 1 49 VAL 5 35 22 15 68.2 1.2 >sigma 1 50 GLU 5 29 18 11 61.1 0.9 . 1 51 LYS 7 27 26 16 61.5 0.9 . 1 52 GLU 5 34 28 17 60.7 0.9 . 1 53 MET 6 25 24 12 50.0 0.5 . 1 54 GLY 3 6 13 2 15.4 -0.8 . 1 55 ALA 3 23 21 11 52.4 0.6 . 1 56 VAL 5 49 26 19 73.1 1.4 >sigma 1 57 GLN 7 29 11 9 81.8 1.7 >sigma 1 58 ASP 4 24 16 7 43.8 0.3 . 1 59 SER 4 20 17 5 29.4 -0.3 . 1 60 SER 4 24 18 10 55.6 0.7 . 1 61 SER 4 19 17 5 29.4 -0.3 . 1 62 THR 4 18 13 6 46.2 0.3 . 1 63 SER 4 22 15 8 53.3 0.6 . 1 64 ALA 3 26 21 15 71.4 1.3 >sigma 1 65 THR 4 32 20 16 80.0 1.6 >sigma 1 66 GLN 7 29 22 15 68.2 1.2 >sigma 1 67 ALA 3 25 21 14 66.7 1.1 >sigma 1 68 GLU 5 43 26 19 73.1 1.4 >sigma 1 69 LYS 7 64 53 33 62.3 1.0 . 1 70 GLU 5 34 14 11 78.6 1.6 >sigma 1 71 GLU 5 41 31 22 71.0 1.3 >sigma 1 72 VAL 5 76 53 35 66.0 1.1 >sigma 1 73 ASP 4 42 32 19 59.4 0.9 . 1 74 SER 4 29 27 12 44.4 0.3 . 1 75 ARG 7 58 54 25 46.3 0.4 . 1 76 SER 4 20 35 9 25.7 -0.4 . 1 77 ILE 6 57 62 33 53.2 0.6 . 1 78 TYR 6 38 31 18 58.1 0.8 . 1 79 VAL 5 52 51 25 49.0 0.5 . 1 80 GLY 3 28 21 13 61.9 0.9 . 1 81 ASN 6 21 18 11 61.1 0.9 . 1 82 VAL 5 39 48 18 37.5 0.0 . 1 83 ASP 4 25 28 13 46.4 0.4 . 1 84 TYR 6 35 27 12 44.4 0.3 . 1 85 ALA 3 16 13 6 46.2 0.3 . 1 86 CYS 4 24 23 14 60.9 0.9 . 1 87 THR 4 12 14 5 35.7 -0.1 . 1 88 PRO 5 29 39 17 43.6 0.2 . 1 89 GLU 5 25 20 12 60.0 0.9 . 1 90 GLU 5 37 21 15 71.4 1.3 >sigma 1 91 VAL 5 36 51 19 37.3 0.0 . 1 92 GLN 7 43 49 21 42.9 0.2 . 1 93 GLN 7 33 22 14 63.6 1.0 >sigma 1 94 HIS 6 30 22 10 45.5 0.3 . 1 95 PHE 7 20 50 9 18.0 -0.7 . 1 96 GLN 7 35 24 12 50.0 0.5 . 1 97 SER 4 10 9 4 44.4 0.3 . 1 98 CYS 4 19 20 12 60.0 0.9 . 1 99 GLY 3 23 16 7 43.8 0.3 . 1 100 THR 4 10 20 4 20.0 -0.7 . 1 101 VAL 5 45 45 23 51.1 0.5 . 1 102 ASN 6 24 25 11 44.0 0.3 . 1 103 ARG 7 21 16 7 43.8 0.3 . 1 104 VAL 5 42 45 29 64.4 1.0 >sigma 1 105 THR 4 17 16 8 50.0 0.5 . 1 106 ILE 6 46 45 25 55.6 0.7 . 1 107 LEU 7 20 17 9 52.9 0.6 . 1 108 THR 4 27 23 15 65.2 1.1 >sigma 1 109 ASP 4 31 20 8 40.0 0.1 . 1 110 LYS 7 21 17 8 47.1 0.4 . 1 111 PHE 7 21 15 7 46.7 0.4 . 1 112 GLY 3 14 8 5 62.5 1.0 . 1 113 GLN 7 30 19 10 52.6 0.6 . 1 114 PRO 5 34 16 11 68.8 1.2 >sigma 1 115 LYS 7 57 45 26 57.8 0.8 . 1 116 GLY 3 29 22 12 54.5 0.7 . 1 117 PHE 7 24 29 12 41.4 0.2 . 1 118 ALA 3 24 33 17 51.5 0.6 . 1 119 TYR 6 19 40 12 30.0 -0.3 . 1 120 VAL 5 37 56 23 41.1 0.2 . 1 121 GLU 5 36 40 16 40.0 0.1 . 1 122 PHE 7 34 53 19 35.8 -0.0 . 1 123 VAL 5 35 33 17 51.5 0.6 . 1 124 GLU 5 29 31 12 38.7 0.1 . 1 125 ILE 6 41 35 23 65.7 1.1 >sigma 1 126 ASP 4 26 17 12 70.6 1.3 >sigma 1 127 ALA 3 22 34 12 35.3 -0.1 . 1 128 VAL 5 51 51 28 54.9 0.7 . 1 129 GLN 7 42 28 19 67.9 1.2 >sigma 1 130 ASN 6 36 20 13 65.0 1.1 >sigma 1 131 ALA 3 41 32 16 50.0 0.5 . 1 132 LEU 7 42 37 18 48.6 0.4 . 1 133 LEU 7 33 27 16 59.3 0.8 . 1 134 LEU 7 19 17 7 41.2 0.2 . 1 135 ASN 6 21 31 9 29.0 -0.3 . 1 136 GLU 5 43 30 20 66.7 1.1 >sigma 1 137 THR 4 19 11 7 63.6 1.0 >sigma 1 138 GLU 5 26 16 9 56.3 0.7 . 1 139 LEU 7 30 46 16 34.8 -0.1 . 1 140 HIS 6 20 23 10 43.5 0.2 . 1 141 GLY 3 15 11 7 63.6 1.0 >sigma 1 142 ARG 7 24 24 14 58.3 0.8 . 1 143 GLN 7 26 11 6 54.5 0.7 . 1 144 LEU 7 60 54 23 42.6 0.2 . 1 145 LYS 7 37 23 14 60.9 0.9 . 1 146 VAL 5 56 51 33 64.7 1.1 >sigma 1 147 SER 4 19 19 9 47.4 0.4 . 1 148 ALA 3 21 19 10 52.6 0.6 . 1 149 LYS 7 53 47 24 51.1 0.5 . 1 150 ARG 7 24 18 10 55.6 0.7 . 1 151 THR 4 24 20 9 45.0 0.3 . 1 152 ASN 6 12 13 3 23.1 -0.5 . 1 153 ILE 6 6 13 1 7.7 -1.1 >sigma 1 154 PRO 5 0 6 0 0.0 -1.4 >sigma 1 155 GLY 3 0 3 0 0.0 -1.4 >sigma stop_ save_
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