NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
555502 | 2rsx | 11507 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rsx 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 2524 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 885 _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 57.4 _NOE_completeness_stats.Constraint_unexpanded_count 3254 _NOE_completeness_stats.Constraint_count 3618 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2557 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 497 _NOE_completeness_stats.Constraint_intraresidue_count 525 _NOE_completeness_stats.Constraint_surplus_count 226 _NOE_completeness_stats.Constraint_observed_count 2370 _NOE_completeness_stats.Constraint_expected_count 2373 _NOE_completeness_stats.Constraint_matched_count 1361 _NOE_completeness_stats.Constraint_unmatched_count 1009 _NOE_completeness_stats.Constraint_exp_nonobs_count 1012 _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 724 637 379 59.5 0.3 . medium-range 540 495 300 60.6 0.7 . long-range 1106 1241 682 55.0 -1.0 >sigma 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 10 8 0 0 0 0 2 4 1 1 . 0 80.0 80.0 shell 2.00 2.50 279 227 0 0 4 60 44 63 38 12 . 6 81.4 81.3 shell 2.50 3.00 485 353 0 0 1 36 86 113 76 31 . 10 72.8 76.0 shell 3.00 3.50 598 333 0 0 0 4 40 83 97 70 . 39 55.7 67.1 shell 3.50 4.00 1001 440 0 0 0 1 29 96 138 101 . 75 44.0 57.4 shell 4.00 4.50 1533 500 0 0 0 0 4 57 172 138 . 129 32.6 47.6 shell 4.50 5.00 2159 292 0 0 1 2 5 7 63 49 . 165 13.5 35.5 shell 5.00 5.50 2448 128 0 0 0 0 0 5 5 25 . 93 5.2 26.8 shell 5.50 6.00 2935 41 0 0 0 0 2 2 8 5 . 24 1.4 20.3 shell 6.00 6.50 3153 15 0 0 0 0 4 2 6 1 . 2 0.5 16.0 shell 6.50 7.00 3617 11 0 0 0 0 1 4 2 3 . 1 0.3 12.9 shell 7.00 7.50 3924 8 0 0 0 0 0 1 3 2 . 2 0.2 10.6 shell 7.50 8.00 4218 8 0 0 0 0 0 0 2 1 . 5 0.2 9.0 shell 8.00 8.50 4575 3 0 0 0 0 1 1 0 0 . 1 0.1 7.7 shell 8.50 9.00 4831 1 0 0 0 0 0 0 0 0 . 1 0.0 6.6 sums . . 35766 2368 0 0 6 103 218 438 611 439 . 553 . . 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 GLY 3 0 2 0 0.0 -2.5 >sigma 1 2 LYS 7 0 6 0 0.0 -2.5 >sigma 1 3 ASN 6 0 8 0 0.0 -2.5 >sigma 1 4 THR 4 0 8 0 0.0 -2.5 >sigma 1 5 SER 4 0 7 0 0.0 -2.5 >sigma 1 6 GLY 3 1 6 0 0.0 -2.5 >sigma 1 7 ASP 4 6 13 2 15.4 -1.8 >sigma 1 8 LEU 7 63 60 35 58.3 0.2 . 1 9 SER 4 16 20 13 65.0 0.5 . 1 10 GLN 7 27 25 17 68.0 0.6 . 1 11 LYS 7 21 27 14 51.9 -0.1 . 1 12 GLN 7 40 35 23 65.7 0.5 . 1 13 ALA 3 54 36 30 83.3 1.4 >sigma 1 14 LEU 7 52 52 31 59.6 0.3 . 1 15 GLN 7 34 31 19 61.3 0.3 . 1 16 LEU 7 51 47 26 55.3 0.1 . 1 17 ALA 3 53 36 30 83.3 1.4 >sigma 1 18 LEU 7 45 40 26 65.0 0.5 . 1 19 SER 4 23 21 13 61.9 0.4 . 1 20 ALA 3 36 30 24 80.0 1.2 >sigma 1 21 ARG 7 28 53 23 43.4 -0.5 . 1 22 GLU 5 21 22 14 63.6 0.4 . 1 23 HIS 6 31 35 16 45.7 -0.4 . 1 24 PHE 7 58 54 39 72.2 0.8 . 1 25 TRP 10 27 52 15 28.8 -1.2 >sigma 1 26 ASN 6 29 29 17 58.6 0.2 . 1 27 THR 4 40 37 25 67.6 0.6 . 1 28 MET 6 31 36 20 55.6 0.1 . 1 29 SER 4 13 15 9 60.0 0.3 . 1 30 GLY 3 8 19 7 36.8 -0.8 . 1 31 HIS 6 16 22 5 22.7 -1.5 >sigma 1 32 ASN 6 20 27 9 33.3 -1.0 . 1 33 PRO 5 11 23 4 17.4 -1.7 >sigma 1 34 LYS 7 15 22 9 40.9 -0.6 . 1 35 VAL 5 36 27 18 66.7 0.6 . 1 36 LYS 7 10 9 6 66.7 0.6 . 1 37 LYS 7 8 7 5 71.4 0.8 . 1 38 ALA 3 25 19 13 68.4 0.7 . 1 39 VAL 5 9 14 3 21.4 -1.5 >sigma 1 40 CYS 4 8 9 0 0.0 -2.5 >sigma 1 41 PRO 5 19 19 5 26.3 -1.3 >sigma 1 42 SER 4 5 6 3 50.0 -0.2 . 1 43 GLY 3 8 8 6 75.0 1.0 . 1 44 THR 4 30 25 21 84.0 1.4 >sigma 1 45 PHE 7 46 36 33 91.7 1.7 >sigma 1 46 GLU 5 23 16 13 81.3 1.3 >sigma 1 47 TYR 6 28 31 19 61.3 0.3 . 1 48 GLN 7 14 16 7 43.8 -0.5 . 1 49 ASN 6 12 8 6 75.0 1.0 . 1 50 LEU 7 33 32 20 62.5 0.4 . 1 51 GLN 7 35 31 23 74.2 0.9 . 1 52 TYR 6 56 57 39 68.4 0.7 . 1 53 VAL 5 41 29 20 69.0 0.7 . 1 54 TYR 6 40 44 29 65.9 0.5 . 1 55 MET 6 49 52 34 65.4 0.5 . 1 56 CYS 4 15 19 7 36.8 -0.8 . 1 57 SER 4 11 21 8 38.1 -0.7 . 1 58 ASP 4 18 23 10 43.5 -0.5 . 1 59 LEU 7 48 59 29 49.2 -0.2 . 1 60 GLY 3 19 20 12 60.0 0.3 . 1 61 THR 4 20 29 14 48.3 -0.3 . 1 62 LYS 7 35 48 25 52.1 -0.1 . 1 63 ALA 3 22 19 13 68.4 0.7 . 1 64 LYS 7 28 35 18 51.4 -0.1 . 1 65 ALA 3 37 36 23 63.9 0.4 . 1 66 VAL 5 53 45 31 68.9 0.7 . 1 67 ASN 6 23 20 16 80.0 1.2 >sigma 1 68 TYR 6 30 39 19 48.7 -0.3 . 1 69 LEU 7 51 63 33 52.4 -0.1 . 1 70 THR 4 28 23 14 60.9 0.3 . 1 71 PRO 5 19 25 5 20.0 -1.6 >sigma 1 72 ILE 6 39 43 21 48.8 -0.2 . 1 73 PHE 7 73 67 52 77.6 1.1 >sigma 1 74 THR 4 35 36 18 50.0 -0.2 . 1 75 LYS 7 20 20 11 55.0 0.0 . 1 76 THR 4 20 18 12 66.7 0.6 . 1 77 ALA 3 35 31 24 77.4 1.1 >sigma 1 78 ILE 6 67 55 41 74.5 0.9 . 1 79 GLU 5 33 22 17 77.3 1.1 >sigma 1 80 LYS 7 20 23 13 56.5 0.1 . 1 81 GLY 3 28 24 17 70.8 0.8 . 1 82 PHE 7 62 55 36 65.5 0.5 . 1 83 LYS 7 22 16 9 56.3 0.1 . 1 84 ASP 4 26 16 9 56.3 0.1 . 1 85 TYR 6 43 38 25 65.8 0.5 . 1 86 HIS 6 20 17 9 52.9 -0.1 . 1 87 PHE 7 53 60 36 60.0 0.3 . 1 88 THR 4 27 30 19 63.3 0.4 . 1 89 VAL 5 21 29 12 41.4 -0.6 . 1 90 SER 4 22 18 12 66.7 0.6 . 1 91 LYS 7 13 9 3 33.3 -1.0 . 1 92 GLY 3 14 10 7 70.0 0.7 . 1 93 LYS 7 21 30 13 43.3 -0.5 . 1 94 LEU 7 48 60 28 46.7 -0.3 . 1 95 ALA 3 40 36 26 72.2 0.8 . 1 96 VAL 5 35 40 20 50.0 -0.2 . 1 97 PRO 5 26 32 7 21.9 -1.5 >sigma 1 98 ILE 6 36 32 18 56.3 0.1 . 1 99 GLY 3 15 6 6 100.0 2.1 >sigma 1 100 ASP 4 6 6 4 66.7 0.6 . 1 101 GLY 3 5 11 3 27.3 -1.2 >sigma 1 102 ASP 4 6 6 3 50.0 -0.2 . 1 103 ASN 6 20 28 11 39.3 -0.7 . 1 104 LEU 7 22 32 15 46.9 -0.3 . 1 105 LEU 7 45 49 29 59.2 0.2 . 1 106 ASN 6 38 36 26 72.2 0.8 . 1 107 TRP 10 49 76 23 30.3 -1.1 >sigma 1 108 LYS 7 20 18 10 55.6 0.1 . 1 109 LYS 7 22 24 11 45.8 -0.4 . 1 110 SER 4 23 28 10 35.7 -0.9 . 1 111 THR 4 16 14 6 42.9 -0.5 . 1 112 ALA 3 32 31 20 64.5 0.5 . 1 113 LYS 7 28 27 14 51.9 -0.1 . 1 114 LEU 7 50 38 26 68.4 0.7 . 1 115 ILE 6 53 40 28 70.0 0.7 . 1 116 SER 4 30 16 13 81.3 1.3 >sigma 1 117 LYS 7 25 41 18 43.9 -0.5 . 1 118 LYS 7 17 13 7 53.8 -0.0 . 1 119 GLY 3 0 6 0 0.0 -2.5 >sigma 1 120 SER 4 7 14 4 28.6 -1.2 >sigma 1 121 THR 4 35 25 15 60.0 0.3 . 1 122 ILE 6 58 66 34 51.5 -0.1 . 1 123 THR 4 47 33 23 69.7 0.7 . 1 124 TYR 6 80 63 48 76.2 1.0 >sigma 1 125 GLU 5 33 37 22 59.5 0.2 . 1 126 PHE 7 84 63 50 79.4 1.2 >sigma 1 127 THR 4 29 22 14 63.6 0.4 . 1 128 VAL 5 62 55 37 67.3 0.6 . 1 129 PRO 5 12 31 3 9.7 -2.1 >sigma 1 130 THR 4 28 36 20 55.6 0.1 . 1 131 LEU 7 26 27 18 66.7 0.6 . 1 132 ASP 4 17 24 12 50.0 -0.2 . 1 133 GLY 3 9 8 4 50.0 -0.2 . 1 134 SER 4 6 15 3 20.0 -1.6 >sigma 1 135 PRO 5 7 7 1 14.3 -1.9 >sigma 1 136 SER 4 22 17 9 52.9 -0.1 . 1 137 ALA 3 24 19 15 78.9 1.1 >sigma 1 138 LYS 7 18 18 10 55.6 0.1 . 1 139 ARG 7 29 33 16 48.5 -0.3 . 1 140 LYS 7 22 30 17 56.7 0.1 . 1 141 VAL 5 59 44 33 75.0 1.0 . 1 142 THR 4 42 25 20 80.0 1.2 >sigma 1 143 PHE 7 90 73 55 75.3 1.0 . 1 144 VAL 5 51 36 24 66.7 0.6 . 1 145 LYS 7 48 37 21 56.8 0.1 . 1 146 GLU 5 14 28 7 25.0 -1.4 >sigma 1 147 ASN 6 10 13 3 23.1 -1.4 >sigma 1 148 LYS 7 14 12 8 66.7 0.6 . 1 149 LYS 7 24 27 11 40.7 -0.6 . 1 150 TRP 10 57 60 22 36.7 -0.8 . 1 151 LYS 7 23 59 18 30.5 -1.1 >sigma 1 152 VAL 5 50 47 33 70.2 0.7 . 1 153 ASN 6 49 24 22 91.7 1.7 >sigma 1 154 GLN 7 42 24 23 95.8 1.9 >sigma 1 155 PHE 7 52 58 36 62.1 0.4 . 1 156 ASP 4 35 27 21 77.8 1.1 >sigma 1 157 ALA 3 43 29 22 75.9 1.0 >sigma 1 158 VAL 5 55 47 35 74.5 0.9 . 1 159 ILE 6 44 45 20 44.4 -0.5 . stop_ save_
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