NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
581231 | 2msv | 25135 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2msv save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 166 _NOE_completeness_stats.Total_atom_count 2548 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 914 _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 32.8 _NOE_completeness_stats.Constraint_unexpanded_count 2119 _NOE_completeness_stats.Constraint_count 2119 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2872 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 134 _NOE_completeness_stats.Constraint_intraresidue_count 224 _NOE_completeness_stats.Constraint_surplus_count 6 _NOE_completeness_stats.Constraint_observed_count 1755 _NOE_completeness_stats.Constraint_expected_count 2867 _NOE_completeness_stats.Constraint_matched_count 941 _NOE_completeness_stats.Constraint_unmatched_count 814 _NOE_completeness_stats.Constraint_exp_nonobs_count 1926 _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 341 808 273 33.8 1.0 . medium-range 782 941 303 32.2 -0.7 . long-range 632 1118 365 32.6 -0.2 . 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 95 55 0 1 7 18 12 10 2 2 . 3 57.9 57.9 shell 2.00 2.50 290 165 0 25 14 34 27 24 5 20 . 16 56.9 57.1 shell 2.50 3.00 538 255 0 41 28 66 57 16 5 16 . 26 47.4 51.5 shell 3.00 3.50 715 207 0 0 5 24 36 25 16 42 . 59 29.0 41.6 shell 3.50 4.00 1229 259 0 0 0 12 12 3 71 80 . 81 21.1 32.8 shell 4.00 4.50 1787 317 0 0 0 0 1 0 91 100 . 125 17.7 27.0 shell 4.50 5.00 2587 264 0 0 0 0 0 0 50 97 . 117 10.2 21.0 shell 5.00 5.50 3098 154 0 0 0 0 0 0 12 29 . 113 5.0 16.2 shell 5.50 6.00 3606 62 0 0 0 0 0 0 0 2 . 60 1.7 12.5 shell 6.00 6.50 3953 16 0 0 0 0 0 0 0 0 . 16 0.4 9.8 shell 6.50 7.00 4373 1 0 0 0 0 0 0 0 0 . 1 0.0 7.9 shell 7.00 7.50 4851 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 shell 7.50 8.00 5499 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 shell 8.00 8.50 5707 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6 shell 8.50 9.00 6170 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9 sums . . 44498 1755 0 67 54 154 145 78 252 388 . 617 . . 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 13 LEU 7 7 34 2 5.9 -2.0 >sigma 1 14 GLU 5 7 10 3 30.0 -0.1 . 1 15 ASN 6 32 52 15 28.8 -0.2 . 1 16 LEU 7 19 88 14 15.9 -1.2 >sigma 1 17 LYS 7 15 29 9 31.0 -0.0 . 1 18 HIS 6 19 29 8 27.6 -0.3 . 1 19 ILE 6 52 91 37 40.7 0.7 . 1 20 ILE 6 39 71 23 32.4 0.1 . 1 21 THR 4 28 27 15 55.6 1.9 >sigma 1 22 LEU 7 31 70 21 30.0 -0.1 . 1 23 GLY 3 27 35 16 45.7 1.2 >sigma 1 24 GLN 7 31 33 18 54.5 1.9 >sigma 1 25 VAL 5 36 48 21 43.8 1.0 . 1 26 ILE 6 53 87 31 35.6 0.3 . 1 27 HIS 6 32 38 17 44.7 1.1 >sigma 1 28 LYS 7 34 33 13 39.4 0.6 . 1 29 ARG 7 21 41 12 29.3 -0.2 . 1 30 CYS 4 30 41 15 36.6 0.4 . 1 31 GLU 5 14 21 7 33.3 0.2 . 1 32 GLU 5 14 17 5 29.4 -0.1 . 1 33 MET 6 37 49 22 44.9 1.1 >sigma 1 34 LYS 7 9 14 5 35.7 0.4 . 1 35 TYR 6 30 43 18 41.9 0.8 . 1 36 CYS 4 13 23 8 34.8 0.3 . 1 37 LYS 7 22 29 11 37.9 0.5 . 1 38 LYS 7 14 20 7 35.0 0.3 . 1 39 GLN 7 26 60 14 23.3 -0.6 . 1 40 CYS 4 22 36 11 30.6 -0.1 . 1 41 ARG 7 16 22 7 31.8 0.0 . 1 42 ARG 7 15 40 6 15.0 -1.3 >sigma 1 43 LEU 7 49 77 30 39.0 0.6 . 1 44 GLY 3 26 29 14 48.3 1.4 >sigma 1 45 HIS 6 19 20 9 45.0 1.1 >sigma 1 46 ARG 7 21 59 11 18.6 -1.0 >sigma 1 47 VAL 5 36 60 18 30.0 -0.1 . 1 48 LEU 7 63 56 35 62.5 2.5 >sigma 1 49 GLY 3 17 20 4 20.0 -0.9 . 1 50 LEU 7 44 62 22 35.5 0.3 . 1 51 ILE 6 53 78 33 42.3 0.9 . 1 52 LYS 7 23 32 9 28.1 -0.3 . 1 53 PRO 5 19 35 12 34.3 0.2 . 1 54 LEU 7 27 73 13 17.8 -1.1 >sigma 1 55 GLU 5 20 33 10 30.3 -0.1 . 1 56 MET 6 14 25 7 28.0 -0.3 . 1 57 LEU 7 20 49 9 18.4 -1.0 >sigma 1 58 GLN 7 19 63 12 19.0 -1.0 . 1 59 ASP 4 12 28 6 21.4 -0.8 . 1 60 GLN 7 13 17 6 35.3 0.3 . 1 61 GLY 3 6 10 3 30.0 -0.1 . 1 62 LYS 7 4 8 0 0.0 -2.5 >sigma 1 63 ARG 7 6 8 3 37.5 0.5 . 1 64 SER 4 12 11 6 54.5 1.9 >sigma 1 65 VAL 5 7 17 4 23.5 -0.6 . 1 66 PRO 5 5 11 2 18.2 -1.0 >sigma 1 67 SER 4 11 25 8 32.0 0.1 . 1 68 GLU 5 4 13 3 23.1 -0.7 . 1 69 LYS 7 14 33 7 21.2 -0.8 . 1 70 LEU 7 25 70 18 25.7 -0.4 . 1 71 THR 4 27 26 14 53.8 1.8 >sigma 1 72 THR 4 23 28 11 39.3 0.6 . 1 73 ALA 3 31 37 19 51.4 1.6 >sigma 1 74 MET 6 48 79 30 38.0 0.5 . 1 75 ASN 6 38 35 16 45.7 1.2 >sigma 1 76 ARG 7 21 27 10 37.0 0.5 . 1 77 PHE 7 69 83 40 48.2 1.3 >sigma 1 78 LYS 7 31 67 19 28.4 -0.2 . 1 79 ALA 3 13 26 8 30.8 -0.0 . 1 80 ALA 3 13 33 10 30.3 -0.1 . 1 81 LEU 7 51 82 33 40.2 0.7 . 1 82 GLU 5 21 23 9 39.1 0.6 . 1 83 GLU 5 7 36 6 16.7 -1.2 >sigma 1 84 ALA 3 34 46 21 45.7 1.1 >sigma 1 85 ASN 6 45 44 21 47.7 1.3 >sigma 1 86 GLY 3 11 15 3 20.0 -0.9 . 1 87 GLU 5 23 39 11 28.2 -0.2 . 1 88 ILE 6 50 66 26 39.4 0.6 . 1 89 GLU 5 20 24 6 25.0 -0.5 . 1 90 LYS 7 16 19 9 47.4 1.3 >sigma 1 91 PHE 7 42 58 17 29.3 -0.2 . 1 92 SER 4 12 13 5 38.5 0.6 . 1 93 ASN 6 12 22 5 22.7 -0.7 . 1 94 ARG 7 13 25 9 36.0 0.4 . 1 95 SER 4 4 19 3 15.8 -1.2 >sigma 1 96 ASN 6 17 33 9 27.3 -0.3 . 1 97 ILE 6 48 70 30 42.9 0.9 . 1 98 CYS 4 16 19 10 52.6 1.7 >sigma 1 99 ARG 7 12 20 4 20.0 -0.9 . 1 100 PHE 7 27 68 13 19.1 -1.0 . 1 101 LEU 7 31 61 17 27.9 -0.3 . 1 102 THR 4 8 15 4 26.7 -0.4 . 1 103 ALA 3 13 15 6 40.0 0.7 . 1 104 SER 4 9 16 4 25.0 -0.5 . 1 105 GLN 7 3 24 2 8.3 -1.8 >sigma 1 106 ASP 4 5 18 3 16.7 -1.2 >sigma 1 107 LYS 7 2 20 1 5.0 -2.1 >sigma 1 108 ILE 6 38 76 24 31.6 0.0 . 1 109 LEU 7 47 64 28 43.8 1.0 . 1 110 PHE 7 27 81 17 21.0 -0.8 . 1 111 LYS 7 24 51 8 15.7 -1.2 >sigma 1 112 ASP 4 11 21 7 33.3 0.2 . 1 113 VAL 5 58 79 41 51.9 1.6 >sigma 1 114 ASN 6 31 51 12 23.5 -0.6 . 1 115 ARG 7 19 31 7 22.6 -0.7 . 1 116 LYS 7 21 46 12 26.1 -0.4 . 1 117 LEU 7 45 79 24 30.4 -0.1 . 1 118 SER 4 25 29 12 41.4 0.8 . 1 119 ASP 4 19 19 8 42.1 0.9 . 1 120 VAL 5 42 59 29 49.2 1.4 >sigma 1 121 TRP 10 88 84 45 53.6 1.8 >sigma 1 122 LYS 7 20 33 14 42.4 0.9 . 1 123 GLU 5 24 28 9 32.1 0.1 . 1 124 LEU 7 60 84 39 46.4 1.2 >sigma 1 125 SER 4 36 40 22 55.0 1.9 >sigma 1 126 LEU 7 15 37 7 18.9 -1.0 . 1 127 LEU 7 34 67 19 28.4 -0.2 . 1 128 LEU 7 41 68 24 35.3 0.3 . 1 129 GLN 7 27 43 14 32.6 0.1 . 1 130 VAL 5 22 30 10 33.3 0.2 . 1 131 GLU 5 16 45 9 20.0 -0.9 . 1 132 GLN 7 23 44 11 25.0 -0.5 . 1 133 ARG 7 8 13 4 30.8 -0.0 . 1 134 MET 6 28 55 16 29.1 -0.2 . 1 135 PRO 5 5 9 3 33.3 0.2 . 1 136 VAL 5 33 43 23 53.5 1.8 >sigma 1 137 SER 4 8 13 3 23.1 -0.7 . 1 138 PRO 5 1 6 0 0.0 -2.5 >sigma 1 139 ILE 6 28 53 18 34.0 0.2 . 1 140 SER 4 3 12 1 8.3 -1.8 >sigma 1 141 GLN 7 19 44 10 22.7 -0.7 . 1 142 GLY 3 5 12 2 16.7 -1.2 >sigma 1 143 ALA 3 5 21 0 0.0 -2.5 >sigma 1 144 SER 4 7 19 3 15.8 -1.2 >sigma 1 145 TRP 10 46 74 18 24.3 -0.6 . 1 146 ALA 3 14 24 7 29.2 -0.2 . 1 147 GLN 7 8 20 4 20.0 -0.9 . 1 148 GLU 5 12 23 5 21.7 -0.8 . 1 149 ASP 4 22 30 10 33.3 0.2 . 1 150 GLN 7 25 32 15 46.9 1.2 >sigma 1 151 GLN 7 11 18 3 16.7 -1.2 >sigma 1 152 ASP 4 12 27 6 22.2 -0.7 . 1 153 ALA 3 33 36 19 52.8 1.7 >sigma 1 154 ASP 4 12 15 5 33.3 0.2 . 1 155 GLU 5 4 21 2 9.5 -1.7 >sigma 1 156 ASP 4 22 25 8 32.0 0.1 . 1 157 ARG 7 20 40 10 25.0 -0.5 . 1 158 ARG 7 13 28 4 14.3 -1.4 >sigma 1 159 ALA 3 23 25 11 44.0 1.0 >sigma 1 160 PHE 7 22 32 11 34.4 0.2 . 1 161 GLN 7 16 26 9 34.6 0.3 . 1 162 MET 6 9 15 4 26.7 -0.4 . 1 163 LEU 7 10 15 4 26.7 -0.4 . 1 164 ARG 7 4 7 1 14.3 -1.4 >sigma 1 165 ARG 7 4 6 1 16.7 -1.2 >sigma 1 166 ASP 4 5 2 1 50.0 1.5 >sigma stop_ save_
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