NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
631333 | 6g03 | 34247 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6g03 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 156 _NOE_completeness_stats.Total_atom_count 2486 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 865 _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 52.6 _NOE_completeness_stats.Constraint_unexpanded_count 3488 _NOE_completeness_stats.Constraint_count 3488 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2571 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 738 _NOE_completeness_stats.Constraint_surplus_count 76 _NOE_completeness_stats.Constraint_observed_count 2674 _NOE_completeness_stats.Constraint_expected_count 2511 _NOE_completeness_stats.Constraint_matched_count 1321 _NOE_completeness_stats.Constraint_unmatched_count 1353 _NOE_completeness_stats.Constraint_exp_nonobs_count 1190 _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 957 810 487 60.1 0.7 . medium-range 956 760 423 55.7 0.3 . long-range 761 941 411 43.7 -1.0 . 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 28 22 1 6 8 3 2 1 1 0 . 0 78.6 78.6 shell 2.00 2.50 301 227 1 39 87 60 21 14 4 1 . 0 75.4 75.7 shell 2.50 3.00 476 311 0 18 91 119 46 28 9 0 . 0 65.3 69.6 shell 3.00 3.50 645 313 0 2 44 103 90 57 15 1 . 1 48.5 60.2 shell 3.50 4.00 1061 448 0 0 1 117 181 115 31 3 . 0 42.2 52.6 shell 4.00 4.50 1642 558 0 0 0 11 237 224 73 12 . 1 34.0 45.2 shell 4.50 5.00 2130 399 0 0 0 1 10 208 148 27 . 5 18.7 36.3 shell 5.00 5.50 2540 272 0 0 0 0 0 9 168 70 . 25 10.7 28.9 shell 5.50 6.00 2945 97 0 0 0 0 0 0 8 67 . 22 3.3 22.5 shell 6.00 6.50 3222 24 0 0 0 0 0 0 0 1 . 23 0.7 17.8 shell 6.50 7.00 3575 2 0 0 0 0 0 0 0 0 . 2 0.1 14.4 shell 7.00 7.50 3942 1 0 0 0 0 0 0 0 0 . 1 0.0 11.9 shell 7.50 8.00 4368 0 0 0 0 0 0 0 0 0 . 0 0.0 9.9 shell 8.00 8.50 4729 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5 shell 8.50 9.00 5134 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3 sums . . 36738 2674 2 65 231 414 587 656 457 182 . 80 . . 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 SER 4 0 3 0 0.0 -3.2 >sigma 1 2 GLY 3 1 6 0 0.0 -3.2 >sigma 1 3 SER 4 1 7 0 0.0 -3.2 >sigma 1 4 HIS 6 0 8 0 0.0 -3.2 >sigma 1 5 MET 6 2 9 2 22.2 -1.8 >sigma 1 6 SER 4 6 9 5 55.6 0.2 . 1 7 THR 4 10 10 7 70.0 1.0 >sigma 1 8 GLN 7 11 10 4 40.0 -0.8 . 1 9 TYR 6 46 46 20 43.5 -0.6 . 1 10 ILE 6 41 33 21 63.6 0.7 . 1 11 ASP 4 36 24 18 75.0 1.3 >sigma 1 12 GLU 5 27 32 15 46.9 -0.4 . 1 13 THR 4 20 13 9 69.2 1.0 . 1 14 ALA 3 33 25 16 64.0 0.7 . 1 15 PHE 7 57 40 28 70.0 1.0 >sigma 1 16 VAL 5 78 52 40 76.9 1.5 >sigma 1 17 GLN 7 52 37 26 70.3 1.1 >sigma 1 18 ALA 3 52 33 25 75.8 1.4 >sigma 1 19 GLU 5 24 24 16 66.7 0.8 . 1 20 GLN 7 24 22 13 59.1 0.4 . 1 21 GLY 3 14 16 8 50.0 -0.2 . 1 22 LYS 7 34 37 24 64.9 0.7 . 1 23 THR 4 15 13 7 53.8 0.1 . 1 24 ASN 6 30 29 12 41.4 -0.7 . 1 25 LEU 7 58 61 32 52.5 -0.0 . 1 26 MET 6 28 34 19 55.9 0.2 . 1 27 PHE 7 27 46 16 34.8 -1.1 >sigma 1 28 SER 4 11 6 4 66.7 0.8 . 1 29 ASP 4 22 18 10 55.6 0.2 . 1 30 GLU 5 20 14 10 71.4 1.1 >sigma 1 31 LYS 7 26 24 13 54.2 0.1 . 1 32 GLN 7 33 35 14 40.0 -0.8 . 1 33 GLN 7 38 37 22 59.5 0.4 . 1 34 ALA 3 25 17 10 58.8 0.4 . 1 35 ARG 7 39 39 24 61.5 0.5 . 1 36 PHE 7 23 65 15 23.1 -1.8 >sigma 1 37 GLU 5 23 25 13 52.0 -0.0 . 1 38 LEU 7 53 39 26 66.7 0.8 . 1 39 GLY 3 14 29 7 24.1 -1.7 >sigma 1 40 VAL 5 59 52 25 48.1 -0.3 . 1 41 SER 4 17 24 7 29.2 -1.4 >sigma 1 42 MET 6 35 46 20 43.5 -0.6 . 1 43 VAL 5 63 56 29 51.8 -0.1 . 1 44 ILE 6 57 68 30 44.1 -0.5 . 1 45 TYR 6 25 40 11 27.5 -1.5 >sigma 1 46 LYS 7 30 47 15 31.9 -1.3 >sigma 1 47 TRP 10 84 77 40 51.9 -0.1 . 1 48 ASP 4 34 15 10 66.7 0.8 . 1 49 ALA 3 35 28 15 53.6 0.0 . 1 50 LEU 7 52 60 23 38.3 -0.9 . 1 51 ASP 4 16 19 9 47.4 -0.3 . 1 52 VAL 5 54 33 22 66.7 0.8 . 1 53 ALA 3 49 34 21 61.8 0.5 . 1 54 VAL 5 47 40 21 52.5 -0.0 . 1 55 GLU 5 32 21 13 61.9 0.6 . 1 56 ASN 6 41 25 18 72.0 1.2 >sigma 1 57 SER 4 22 12 7 58.3 0.3 . 1 58 TRP 10 41 41 20 48.8 -0.2 . 1 59 GLY 3 15 15 8 53.3 0.0 . 1 60 GLY 3 9 6 3 50.0 -0.2 . 1 61 PRO 5 13 7 6 85.7 2.0 >sigma 1 62 ASP 4 28 18 12 66.7 0.8 . 1 63 SER 4 20 25 9 36.0 -1.0 >sigma 1 64 ALA 3 26 16 10 62.5 0.6 . 1 65 GLU 5 35 22 18 81.8 1.8 >sigma 1 66 LYS 7 26 34 13 38.2 -0.9 . 1 67 ARG 7 29 47 14 29.8 -1.4 >sigma 1 68 ASP 4 17 15 8 53.3 0.0 . 1 69 TRP 10 47 38 23 60.5 0.5 . 1 70 ILE 6 56 61 29 47.5 -0.3 . 1 71 THR 4 26 33 12 36.4 -1.0 . 1 72 GLY 3 29 17 11 64.7 0.7 . 1 73 ILE 6 61 39 25 64.1 0.7 . 1 74 VAL 5 41 55 22 40.0 -0.8 . 1 75 VAL 5 57 49 28 57.1 0.3 . 1 76 ASP 4 40 27 19 70.4 1.1 >sigma 1 77 LEU 7 50 47 27 57.4 0.3 . 1 78 PHE 7 73 75 43 57.3 0.3 . 1 79 LYS 7 45 42 26 61.9 0.6 . 1 80 ASN 6 31 25 17 68.0 0.9 . 1 81 GLU 5 27 23 15 65.2 0.8 . 1 82 LYS 7 50 32 20 62.5 0.6 . 1 83 VAL 5 73 44 32 72.7 1.2 >sigma 1 84 VAL 5 100 57 48 84.2 1.9 >sigma 1 85 ASP 4 41 32 15 46.9 -0.4 . 1 86 ALA 3 33 35 17 48.6 -0.3 . 1 87 ALA 3 24 18 11 61.1 0.5 . 1 88 LEU 7 46 34 22 64.7 0.7 . 1 89 ILE 6 74 65 36 55.4 0.2 . 1 90 GLU 5 44 33 23 69.7 1.0 >sigma 1 91 GLU 5 24 23 13 56.5 0.2 . 1 92 THR 4 37 30 17 56.7 0.2 . 1 93 LEU 7 76 62 33 53.2 0.0 . 1 94 LEU 7 61 47 23 48.9 -0.2 . 1 95 TYR 6 57 27 19 70.4 1.1 >sigma 1 96 ALA 3 37 31 20 64.5 0.7 . 1 97 MET 6 55 63 24 38.1 -0.9 . 1 98 ILE 6 69 56 33 58.9 0.4 . 1 99 ASP 4 30 16 9 56.3 0.2 . 1 100 GLU 5 18 30 9 30.0 -1.4 >sigma 1 101 PHE 7 44 72 25 34.7 -1.1 >sigma 1 102 GLU 5 20 15 10 66.7 0.8 . 1 103 THR 4 41 35 19 54.3 0.1 . 1 104 ASN 6 28 19 10 52.6 -0.0 . 1 105 VAL 5 50 43 27 62.8 0.6 . 1 106 GLU 5 15 13 10 76.9 1.5 >sigma 1 107 ASP 4 10 16 10 62.5 0.6 . 1 108 ASP 4 10 15 6 40.0 -0.8 . 1 109 SER 4 12 22 8 36.4 -1.0 . 1 110 ALA 3 50 36 27 75.0 1.3 >sigma 1 111 LEU 7 24 31 14 45.2 -0.5 . 1 112 PRO 5 15 25 8 32.0 -1.3 >sigma 1 113 ILE 6 85 65 45 69.2 1.0 . 1 114 ALA 3 50 37 29 78.4 1.5 >sigma 1 115 VAL 5 52 56 31 55.4 0.2 . 1 116 GLU 5 39 41 21 51.2 -0.1 . 1 117 VAL 5 65 68 35 51.5 -0.1 . 1 118 ILE 6 82 66 44 66.7 0.8 . 1 119 ASN 6 40 42 17 40.5 -0.7 . 1 120 ILE 6 57 57 27 47.4 -0.3 . 1 121 TYR 6 20 55 13 23.6 -1.8 >sigma 1 122 ASN 6 22 26 11 42.3 -0.6 . 1 123 ASP 4 15 24 9 37.5 -0.9 . 1 124 CYS 4 14 27 8 29.6 -1.4 >sigma 1 125 PHE 7 21 24 13 54.2 0.1 . 1 126 ASN 6 23 24 9 37.5 -0.9 . 1 127 LEU 7 34 22 14 63.6 0.7 . 1 128 ASN 6 23 21 8 38.1 -0.9 . 1 129 TYR 6 53 37 24 64.9 0.7 . 1 130 ASN 6 25 21 9 42.9 -0.6 . 1 131 LYS 7 28 57 15 26.3 -1.6 >sigma 1 132 VAL 5 51 57 29 50.9 -0.1 . 1 133 GLU 5 23 22 10 45.5 -0.4 . 1 134 LYS 7 33 32 16 50.0 -0.2 . 1 135 LEU 7 35 55 22 40.0 -0.8 . 1 136 TYR 6 46 41 23 56.1 0.2 . 1 137 LEU 7 45 35 24 68.6 1.0 . 1 138 GLU 5 28 22 13 59.1 0.4 . 1 139 TRP 10 61 51 32 62.7 0.6 . 1 140 GLN 7 50 31 25 80.6 1.7 >sigma 1 141 GLU 5 25 26 11 42.3 -0.6 . 1 142 LYS 7 39 48 20 41.7 -0.7 . 1 143 GLN 7 44 35 19 54.3 0.1 . 1 144 ARG 7 24 23 12 52.2 -0.0 . 1 145 THR 4 19 26 13 50.0 -0.2 . 1 146 LYS 7 11 13 5 38.5 -0.9 . 1 147 LYS 7 15 15 9 60.0 0.4 . 1 148 SER 4 10 11 5 45.5 -0.4 . 1 149 LYS 7 14 22 9 40.9 -0.7 . 1 150 ARG 7 15 17 9 52.9 0.0 . 1 151 VAL 5 18 26 9 34.6 -1.1 >sigma 1 152 VAL 5 13 19 8 42.1 -0.6 . 1 153 HIS 6 22 14 11 78.6 1.6 >sigma 1 154 ILE 6 21 17 12 70.6 1.1 >sigma 1 155 GLU 5 15 8 7 87.5 2.1 >sigma 1 156 GLY 3 7 8 4 50.0 -0.2 . stop_ save_
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