NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
40096 | 1ugl | 5848 | cing | recoord | 2-parsed | STAR | distance | NOE | ambi |
data_1ugl_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1ugl _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 "Conversion project" NMR . parsed_1ugl 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1ugl _Entry.Title "Original constraint list(s)" _Entry.Version_type original _Entry.Submission_date . _Entry.Accession_date . _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination . _Entry.NMR_STAR_version 3.1 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1ugl "Master copy" parsed_1ugl stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1ugl _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 1ugl.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ugl 1 1 1ugl.mr . . XPLOR/CNS 2 distance NOE ambi 0 parsed_1ugl 1 1 1ugl.mr . . XPLOR/CNS 3 distance NOE ambi 393 parsed_1ugl 1 1 1ugl.mr . . XPLOR/CNS 4 distance NOE ambi 0 parsed_1ugl 1 1 1ugl.mr . . XPLOR/CNS 5 distance NOE ambi 0 parsed_1ugl 1 1 1ugl.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1ugl 1 1 1ugl.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ugl 1 stop_ save_ save_CNS/XPLOR_distance_constraints_4 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_1ugl _Distance_constraint_list.ID 1 _Distance_constraint_list.Constraint_type NOE _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 4 _Distance_constraint_list.Details "Generated by Wattos" loop_ _Dist_constraint_comment_org.ID _Dist_constraint_comment_org.Comment_text _Dist_constraint_comment_org.Comment_begin_line _Dist_constraint_comment_org.Comment_begin_column _Dist_constraint_comment_org.Comment_end_line _Dist_constraint_comment_org.Comment_end_column _Dist_constraint_comment_org.Entry_ID _Dist_constraint_comment_org.Distance_constraint_list_ID 1 6 1 7 1 7 parsed_1ugl 1 2 6 5 5 5 5 parsed_1ugl 1 3 6 8 5 8 5 parsed_1ugl 1 4 7 11 7 11 7 parsed_1ugl 1 5 7 15 5 15 5 parsed_1ugl 1 6 25 18 7 18 7 parsed_1ugl 1 7 25 22 5 22 5 parsed_1ugl 1 8 28 25 7 25 7 parsed_1ugl 1 9 28 29 5 29 5 parsed_1ugl 1 10 48 32 7 32 7 parsed_1ugl 1 11 48 36 5 36 5 parsed_1ugl 1 12 49 39 7 39 7 parsed_1ugl 1 13 49 43 5 43 5 parsed_1ugl 1 14 56 46 7 46 7 parsed_1ugl 1 15 56 50 5 50 5 parsed_1ugl 1 16 58 53 7 53 7 parsed_1ugl 1 17 58 57 5 57 5 parsed_1ugl 1 18 84 60 7 60 7 parsed_1ugl 1 19 84 64 5 64 5 parsed_1ugl 1 20 86 67 7 67 7 parsed_1ugl 1 21 86 71 5 71 5 parsed_1ugl 1 22 86 74 5 74 5 parsed_1ugl 1 23 89 77 7 77 7 parsed_1ugl 1 24 89 81 5 81 5 parsed_1ugl 1 25 104 84 7 84 7 parsed_1ugl 1 26 104 88 5 88 5 parsed_1ugl 1 27 123 91 7 91 7 parsed_1ugl 1 28 123 95 5 95 5 parsed_1ugl 1 29 130 98 7 98 7 parsed_1ugl 1 30 130 102 5 102 5 parsed_1ugl 1 31 140 105 7 105 7 parsed_1ugl 1 32 140 109 5 109 5 parsed_1ugl 1 33 144 112 7 112 7 parsed_1ugl 1 34 144 116 5 116 5 parsed_1ugl 1 35 150 119 7 119 7 parsed_1ugl 1 36 150 123 5 123 5 parsed_1ugl 1 37 150 126 5 126 5 parsed_1ugl 1 38 152 129 7 129 7 parsed_1ugl 1 39 152 133 5 133 5 parsed_1ugl 1 40 152 136 5 136 5 parsed_1ugl 1 41 174 139 7 139 7 parsed_1ugl 1 42 174 143 5 143 5 parsed_1ugl 1 43 182 146 7 146 7 parsed_1ugl 1 44 182 150 5 150 5 parsed_1ugl 1 45 183 153 7 153 7 parsed_1ugl 1 46 183 157 5 157 5 parsed_1ugl 1 47 193 160 7 160 7 parsed_1ugl 1 48 193 164 5 164 5 parsed_1ugl 1 49 206 167 7 167 7 parsed_1ugl 1 50 206 171 5 171 5 parsed_1ugl 1 51 225 174 7 174 7 parsed_1ugl 1 52 225 178 5 178 5 parsed_1ugl 1 53 244 181 7 181 7 parsed_1ugl 1 54 244 185 5 185 5 parsed_1ugl 1 55 262 188 7 188 7 parsed_1ugl 1 56 262 192 5 192 5 parsed_1ugl 1 57 262 195 5 195 5 parsed_1ugl 1 58 264 198 7 198 7 parsed_1ugl 1 59 264 202 5 202 5 parsed_1ugl 1 60 265 205 7 205 7 parsed_1ugl 1 61 265 209 5 209 5 parsed_1ugl 1 62 270 212 7 212 7 parsed_1ugl 1 63 270 216 5 216 5 parsed_1ugl 1 64 279 219 7 219 7 parsed_1ugl 1 65 279 223 5 223 5 parsed_1ugl 1 66 281 226 7 226 7 parsed_1ugl 1 67 281 230 5 230 5 parsed_1ugl 1 68 298 233 7 233 7 parsed_1ugl 1 69 298 237 5 237 5 parsed_1ugl 1 70 317 240 7 240 7 parsed_1ugl 1 71 317 244 5 244 5 parsed_1ugl 1 72 317 247 5 247 5 parsed_1ugl 1 73 339 250 7 250 7 parsed_1ugl 1 74 339 254 5 254 5 parsed_1ugl 1 75 340 257 7 257 7 parsed_1ugl 1 76 340 261 5 261 5 parsed_1ugl 1 77 362 264 7 264 7 parsed_1ugl 1 78 362 268 5 268 5 parsed_1ugl 1 79 362 271 5 271 5 parsed_1ugl 1 80 403 274 7 274 7 parsed_1ugl 1 81 403 278 5 278 5 parsed_1ugl 1 82 406 281 7 281 7 parsed_1ugl 1 83 406 285 5 285 5 parsed_1ugl 1 84 411 288 7 288 7 parsed_1ugl 1 85 411 292 5 292 5 parsed_1ugl 1 86 411 295 5 295 5 parsed_1ugl 1 87 418 298 7 298 7 parsed_1ugl 1 88 418 302 5 302 5 parsed_1ugl 1 89 433 305 7 305 7 parsed_1ugl 1 90 433 309 5 309 5 parsed_1ugl 1 91 433 312 5 312 5 parsed_1ugl 1 92 459 315 7 315 7 parsed_1ugl 1 93 459 319 5 319 5 parsed_1ugl 1 94 460 322 7 322 7 parsed_1ugl 1 95 460 326 5 326 5 parsed_1ugl 1 96 462 329 7 329 7 parsed_1ugl 1 97 462 333 5 333 5 parsed_1ugl 1 98 467 336 7 336 7 parsed_1ugl 1 99 467 340 5 340 5 parsed_1ugl 1 100 473 343 7 343 7 parsed_1ugl 1 101 473 347 5 347 5 parsed_1ugl 1 102 494 350 7 350 7 parsed_1ugl 1 103 494 354 5 354 5 parsed_1ugl 1 104 494 357 5 357 5 parsed_1ugl 1 105 527 360 7 360 7 parsed_1ugl 1 106 527 364 5 364 5 parsed_1ugl 1 107 537 367 7 367 7 parsed_1ugl 1 108 537 371 5 371 5 parsed_1ugl 1 109 547 374 7 374 7 parsed_1ugl 1 110 547 378 5 378 5 parsed_1ugl 1 111 550 381 7 381 7 parsed_1ugl 1 112 550 385 5 385 5 parsed_1ugl 1 113 552 388 7 388 7 parsed_1ugl 1 114 552 392 5 392 5 parsed_1ugl 1 115 561 395 7 395 7 parsed_1ugl 1 116 561 399 5 399 5 parsed_1ugl 1 117 568 402 7 402 7 parsed_1ugl 1 118 568 406 5 406 5 parsed_1ugl 1 119 568 409 5 409 5 parsed_1ugl 1 120 569 412 7 412 7 parsed_1ugl 1 121 569 416 5 416 5 parsed_1ugl 1 122 570 419 7 419 7 parsed_1ugl 1 123 570 423 5 423 5 parsed_1ugl 1 124 570 426 5 426 5 parsed_1ugl 1 125 572 429 7 429 7 parsed_1ugl 1 126 572 433 5 433 5 parsed_1ugl 1 127 573 436 7 436 7 parsed_1ugl 1 128 573 440 5 440 5 parsed_1ugl 1 129 573 443 5 443 5 parsed_1ugl 1 130 581 446 7 446 7 parsed_1ugl 1 131 581 450 5 450 5 parsed_1ugl 1 132 581 453 5 453 5 parsed_1ugl 1 133 593 456 7 456 7 parsed_1ugl 1 134 593 460 5 460 5 parsed_1ugl 1 135 599 463 7 463 7 parsed_1ugl 1 136 599 467 5 467 5 parsed_1ugl 1 137 599 470 5 470 5 parsed_1ugl 1 138 599 473 5 473 5 parsed_1ugl 1 139 599 476 5 476 5 parsed_1ugl 1 140 600 479 7 479 7 parsed_1ugl 1 141 600 483 5 483 5 parsed_1ugl 1 142 600 486 5 486 5 parsed_1ugl 1 143 621 489 7 489 7 parsed_1ugl 1 144 621 493 5 493 5 parsed_1ugl 1 145 638 496 7 496 7 parsed_1ugl 1 146 638 500 5 500 5 parsed_1ugl 1 147 638 503 5 503 5 parsed_1ugl 1 148 643 506 7 506 7 parsed_1ugl 1 149 643 510 5 510 5 parsed_1ugl 1 150 646 513 7 513 7 parsed_1ugl 1 151 646 517 5 517 5 parsed_1ugl 1 152 646 520 5 520 5 parsed_1ugl 1 153 646 523 5 523 5 parsed_1ugl 1 154 666 526 7 526 7 parsed_1ugl 1 155 666 530 5 530 5 parsed_1ugl 1 156 670 533 7 533 7 parsed_1ugl 1 157 670 537 5 537 5 parsed_1ugl 1 158 677 540 7 540 7 parsed_1ugl 1 159 677 544 5 544 5 parsed_1ugl 1 160 685 547 7 547 7 parsed_1ugl 1 161 685 551 5 551 5 parsed_1ugl 1 162 685 554 5 554 5 parsed_1ugl 1 163 700 557 7 557 7 parsed_1ugl 1 164 700 561 5 561 5 parsed_1ugl 1 165 700 564 5 564 5 parsed_1ugl 1 166 700 567 5 567 5 parsed_1ugl 1 167 710 570 7 570 7 parsed_1ugl 1 168 710 574 5 574 5 parsed_1ugl 1 169 713 577 7 577 7 parsed_1ugl 1 170 713 581 5 581 5 parsed_1ugl 1 171 718 584 7 584 7 parsed_1ugl 1 172 718 588 5 588 5 parsed_1ugl 1 173 719 591 7 591 7 parsed_1ugl 1 174 719 595 5 595 5 parsed_1ugl 1 175 737 598 7 598 7 parsed_1ugl 1 176 737 602 5 602 5 parsed_1ugl 1 177 737 605 5 605 5 parsed_1ugl 1 178 746 608 7 608 7 parsed_1ugl 1 179 746 612 5 612 5 parsed_1ugl 1 180 746 615 5 615 5 parsed_1ugl 1 181 747 618 7 618 7 parsed_1ugl 1 182 747 622 5 622 5 parsed_1ugl 1 183 747 625 5 625 5 parsed_1ugl 1 184 747 628 5 628 5 parsed_1ugl 1 185 748 631 7 631 7 parsed_1ugl 1 186 748 635 5 635 5 parsed_1ugl 1 187 750 638 7 638 7 parsed_1ugl 1 188 750 642 5 642 5 parsed_1ugl 1 189 750 645 5 645 5 parsed_1ugl 1 190 752 648 7 648 7 parsed_1ugl 1 191 752 652 5 652 5 parsed_1ugl 1 192 752 655 5 655 5 parsed_1ugl 1 193 752 658 5 658 5 parsed_1ugl 1 194 752 661 5 661 5 parsed_1ugl 1 195 754 664 7 664 7 parsed_1ugl 1 196 754 668 5 668 5 parsed_1ugl 1 197 754 671 5 671 5 parsed_1ugl 1 198 754 674 5 674 5 parsed_1ugl 1 199 758 677 7 677 7 parsed_1ugl 1 200 758 681 5 681 5 parsed_1ugl 1 201 759 684 7 684 7 parsed_1ugl 1 202 759 688 5 688 5 parsed_1ugl 1 stop_ loop_ _Dist_constraint_parse_err.ID _Dist_constraint_parse_err.Content _Dist_constraint_parse_err.Begin_line _Dist_constraint_parse_err.Begin_column _Dist_constraint_parse_err.End_line _Dist_constraint_parse_err.End_column _Dist_constraint_parse_err.Entry_ID _Dist_constraint_parse_err.Distance_constraint_list_ID 1 ; ASSI { 6} (( segid " " and resid 8 and name HN )) (( segid " " and resid 7 and name HA )) 2.100 .600 .600 peak 6 spectrum 1 weight .10000E+01 volume .91845E-02 ppm1 8.267 ppm2 4.857 CV OR { 6} (( segid " " and resid 7 and name HN )) (( segid " " and resid 7 and name HA )) OR { 6} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HA )) ; 1 2 10 49 parsed_1ugl 1 2 ; ASSI { 7} (( segid " " and resid 8 and name HN )) (( segid " " and resid 7 and name HB )) 2.500 .800 .800 peak 7 spectrum 1 weight .10000E+01 volume .29048E-02 ppm1 8.269 ppm2 3.947 CV OR { 7} (( segid " " and resid 7 and name HN )) (( segid " " and resid 7 and name HB )) ; 11 2 17 49 parsed_1ugl 1 3 ; ASSI { 25} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HB3 )) 2.400 .700 .700 peak 25 spectrum 1 weight .10000E+01 volume .43007E-02 ppm1 8.223 ppm2 1.605 CV OR { 25} (( segid " " and resid 13 and name HN )) (( segid " " and resid 13 and name HB3 )) ; 18 2 24 49 parsed_1ugl 1 4 ; ASSI { 28} (( segid " " and resid 14 and name HN )) (( segid " " and resid 14 and name HA2 )) 2.300 .700 .700 peak 28 spectrum 1 weight .10000E+01 volume .47016E-02 ppm1 8.182 ppm2 3.723 CV OR { 28} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HA2 )) ; 25 2 31 49 parsed_1ugl 1 5 ; ASSI { 48} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HA )) 2.300 .700 .700 peak 48 spectrum 1 weight .10000E+01 volume .46652E-02 ppm1 2.168 ppm2 4.003 CV OR { 48} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HA )) ; 32 2 38 49 parsed_1ugl 1 6 ; ASSI { 49} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HA )) 2.200 .600 .600 peak 49 spectrum 1 weight .10000E+01 volume .71071E-02 ppm1 2.135 ppm2 4.001 CV OR { 49} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HA )) ; 39 2 45 49 parsed_1ugl 1 7 ; ASSI { 56} (( segid " " and resid 25 and name HB2 )) (( segid " " and resid 22 and name HA )) 2.300 .700 .700 peak 56 spectrum 1 weight .10000E+01 volume .48838E-02 ppm1 1.923 ppm2 3.999 CV OR { 56} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 23 and name HA )) ; 46 2 52 49 parsed_1ugl 1 8 ; ASSI { 58} (( segid " " and resid 23 and name HE3 )) (( segid " " and resid 23 and name HA )) 4.400 2.400 1.600 peak 58 spectrum 1 weight .10000E+01 volume .11481E-03 ppm1 2.888 ppm2 4.003 CV OR { 58} (( segid " " and resid 37 and name HB3 )) (( segid " " and resid 38 and name HB3 )) ; 53 2 59 49 parsed_1ugl 1 9 ; ASSI { 84} (( segid " " and resid 5 and name HB3 )) (( segid " " and resid 5 and name HA )) 2.400 .700 .700 peak 84 spectrum 1 weight .10000E+01 volume .45193E-02 ppm1 2.035 ppm2 4.454 CV OR { 84} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HA )) ; 60 2 66 49 parsed_1ugl 1 10 ; ASSI { 86} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 30 and name HA )) 2.700 .900 .900 peak 86 spectrum 1 weight .10000E+01 volume .21540E-02 ppm1 1.6 ppm2 4.46 CV OR { 86} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 30 and name HA )) OR { 86} (( segid " " and resid 5 and name HG2 )) (( segid " " and resid 5 and name HA )) ; 67 2 76 49 parsed_1ugl 1 11 ; ASSI { 89} (( segid " " and resid 30 and name HN )) (( segid " " and resid 30 and name HB3 )) 3.000 1.100 1.100 peak 89 spectrum 1 weight .10000E+01 volume .10861E-02 ppm1 8.556 ppm2 2.04 CV OR { 89} (( segid " " and resid 30 and name HN )) (( segid " " and resid 29 and name HB2 )) ; 77 2 83 49 parsed_1ugl 1 12 ; ASSI { 104} ( segid " " and resid 34 and name HG2%) (( segid " " and resid 34 and name HA )) 2.000 2.000 4.000 peak 104 spectrum 1 weight .10000E+01 volume .11043E-01 ppm1 1.175 ppm2 4.63 CV OR { 104} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 18 and name HA )) ; 84 2 90 49 parsed_1ugl 1 13 ; ASSI { 123} (( segid " " and resid 39 and name HN )) (( segid " " and resid 39 and name HA )) 2.400 .700 .700 peak 123 spectrum 1 weight .10000E+01 volume .40455E-02 ppm1 8.437 ppm2 4.295 CV OR { 123} (( segid " " and resid 40 and name HN )) (( segid " " and resid 39 and name HA )) ; 91 2 97 49 parsed_1ugl 1 14 ; ASSI { 130} (( segid " " and resid 40 and name HN )) (( segid " " and resid 40 and name HB2 )) 2.600 .800 .800 peak 130 spectrum 1 weight .10000E+01 volume .28027E-02 ppm1 8.446 ppm2 1.951 CV OR { 130} (( segid " " and resid 41 and name HN )) (( segid " " and resid 40 and name HB2 )) ; 98 2 104 49 parsed_1ugl 1 15 ; ASSI { 140} (( segid " " and resid 45 and name HN )) (( segid " " and resid 45 and name HB3 )) 2.700 .900 .900 peak 140 spectrum 1 weight .10000E+01 volume .22561E-02 ppm1 8.522 ppm2 2.953 CV OR { 140} (( segid " " and resid 45 and name HN )) (( segid " " and resid 12 and name HE2 )) ; 105 2 111 49 parsed_1ugl 1 16 ; ASSI { 144} (( segid " " and resid 33 and name HN )) (( segid " " and resid 33 and name HB2 )) 2.500 .800 .800 peak 144 spectrum 1 weight .10000E+01 volume .30068E-02 ppm1 8.954 ppm2 2.485 CV OR { 144} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HB2 )) ; 112 2 118 49 parsed_1ugl 1 17 ; ASSI { 150} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 46 and name HA )) 2.500 .800 .800 peak 150 spectrum 1 weight .10000E+01 volume .33859E-02 ppm1 2.971 ppm2 5.082 CV OR { 150} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 47 and name HA )) OR { 150} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 46 and name HA )) ; 119 2 128 49 parsed_1ugl 1 18 ; ASSI { 152} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 25 and name HE2 )) 2.300 2.300 3.700 peak 152 spectrum 1 weight .10000E+01 volume .55763E-02 ppm1 7.198 ppm2 2.982 CV OR { 152} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 25 and name HE3 )) OR { 152} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 6 and name HB3 )) ; 129 2 138 49 parsed_1ugl 1 19 ; ASSI { 174} (( segid " " and resid 48 and name HN )) (( segid " " and resid 47 and name HA )) 2.200 .600 .600 peak 174 spectrum 1 weight .10000E+01 volume .60501E-02 ppm1 7.974 ppm2 5.078 CV OR { 174} (( segid " " and resid 48 and name HN )) (( segid " " and resid 46 and name HA )) ; 139 2 145 49 parsed_1ugl 1 20 ; ASSI { 182} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HA )) 2.100 .600 .600 peak 182 spectrum 1 weight .10000E+01 volume .79818E-02 ppm1 9.023 ppm2 5.066 CV OR { 182} (( segid " " and resid 47 and name HN )) (( segid " " and resid 47 and name HA )) ; 146 2 152 49 parsed_1ugl 1 21 ; ASSI { 183} (( segid " " and resid 6 and name HN )) (( segid " " and resid 48 and name HB2 )) 2.800 1.000 1.000 peak 183 spectrum 1 weight .10000E+01 volume .15453E-02 ppm1 8.627 ppm2 1.818 CV OR { 183} (( segid " " and resid 6 and name HN )) (( segid " " and resid 4 and name HB2 )) ; 153 2 159 49 parsed_1ugl 1 22 ; ASSI { 193} (( segid " " and resid 18 and name HN )) (( segid " " and resid 19 and name HA )) 3.000 3.000 3.000 peak 193 spectrum 1 weight .10000E+01 volume .11481E-02 ppm1 8.812 ppm2 4.139 CV OR { 193} (( segid " " and resid 18 and name HN )) (( segid " " and resid 20 and name HA )) ; 160 2 166 49 parsed_1ugl 1 23 ; ASSI { 206} (( segid " " and resid 23 and name HN )) (( segid " " and resid 23 and name HG2 )) 2.600 2.600 3.400 peak 206 spectrum 1 weight .10000E+01 volume .23763E-02 ppm1 8.084 ppm2 1.563 CV OR { 206} (( segid " " and resid 23 and name HN )) (( segid " " and resid 19 and name HB3 )) ; 167 2 173 49 parsed_1ugl 1 24 ; ASSI { 225} (( segid " " and resid 46 and name HN )) (( segid " " and resid 45 and name HA )) 2.200 .600 .600 peak 225 spectrum 1 weight .10000E+01 volume .69249E-02 ppm1 8.958 ppm2 5.433 CV OR { 225} (( segid " " and resid 33 and name HN )) (( segid " " and resid 33 and name HA )) ; 174 2 180 49 parsed_1ugl 1 25 ; ASSI { 244} (( segid " " and resid 41 and name HB3 )) (( segid " " and resid 41 and name HA )) 2.700 .900 .900 peak 244 spectrum 1 weight .10000E+01 volume .22123E-02 ppm1 2.628 ppm2 4.444 CV OR { 244} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 30 and name HA )) ; 181 2 187 49 parsed_1ugl 1 26 ; ASSI { 262} (( segid " " and resid 41 and name HN )) (( segid " " and resid 40 and name HA )) 2.100 .500 .500 peak 262 spectrum 1 weight .10000E+01 volume .92573E-02 ppm1 8.457 ppm2 4.447 CV OR { 262} (( segid " " and resid 41 and name HN )) (( segid " " and resid 41 and name HA )) OR { 262} (( segid " " and resid 40 and name HN )) (( segid " " and resid 40 and name HA )) ; 188 2 197 49 parsed_1ugl 1 27 ; ASSI { 264} (( segid " " and resid 14 and name HN )) (( segid " " and resid 14 and name HA1 )) 2.400 .700 .700 peak 264 spectrum 1 weight .10000E+01 volume .38269E-02 ppm1 8.158 ppm2 4.459 CV OR { 264} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HA1 )) ; 198 2 204 49 parsed_1ugl 1 28 ; ASSI { 265} (( segid " " and resid 45 and name HN )) (( segid " " and resid 44 and name HA )) 2.200 .600 .600 peak 265 spectrum 1 weight .10000E+01 volume .69249E-02 ppm1 8.521 ppm2 4.842 CV OR { 265} (( segid " " and resid 45 and name HN )) (( segid " " and resid 7 and name HA )) ; 205 2 211 49 parsed_1ugl 1 29 ; ASSI { 270} (( segid " " and resid 7 and name HN )) ( segid " " and resid 7 and name HG2%) 2.400 .700 .700 peak 270 spectrum 1 weight .10000E+01 volume .43736E-02 ppm1 8.248 ppm2 1.112 CV OR { 270} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HG3 )) ; 212 2 218 49 parsed_1ugl 1 30 ; ASSI { 279} (( segid " " and resid 27 and name HN )) (( segid " " and resid 26 and name HA )) 2.800 1.000 1.000 peak 279 spectrum 1 weight .10000E+01 volume .17166E-02 ppm1 8.028 ppm2 4.186 CV OR { 279} (( segid " " and resid 27 and name HN )) (( segid " " and resid 25 and name HA )) ; 219 2 225 49 parsed_1ugl 1 31 ; ASSI { 281} (( segid " " and resid 27 and name HN )) (( segid " " and resid 23 and name HA )) 3.100 1.200 1.200 peak 281 spectrum 1 weight .10000E+01 volume .92942E-03 ppm1 8.026 ppm2 4 CV OR { 281} (( segid " " and resid 31 and name HN )) (( segid " " and resid 32 and name HA )) ; 226 2 232 49 parsed_1ugl 1 32 ; ASSI { 298} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HA )) 3.100 1.200 1.200 peak 298 spectrum 1 weight .10000E+01 volume .92210E-03 ppm1 7.957 ppm2 3.923 CV OR { 298} (( segid " " and resid 10 and name HN )) (( segid " " and resid 7 and name HB )) ; 233 2 239 49 parsed_1ugl 1 33 ; ASSI { 317} (( segid " " and resid 8 and name HN )) (( segid " " and resid 12 and name HG2 )) 2.900 2.900 3.100 peak 317 spectrum 1 weight .10000E+01 volume .13194E-02 ppm1 8.269 ppm2 0.524 CV OR { 317} (( segid " " and resid 8 and name HN )) (( segid " " and resid 12 and name HG3 )) OR { 317} (( segid " " and resid 7 and name HN )) (( segid " " and resid 12 and name HG2 )) ; 240 2 249 49 parsed_1ugl 1 34 ; ASSI { 339} (( segid " " and resid 40 and name HN )) (( segid " " and resid 40 and name HG3 )) 3.200 1.300 1.300 peak 339 spectrum 1 weight .10000E+01 volume .71071E-03 ppm1 8.441 ppm2 2.454 CV OR { 339} (( segid " " and resid 41 and name HN )) (( segid " " and resid 40 and name HG3 )) ; 250 2 256 49 parsed_1ugl 1 35 ; ASSI { 340} (( segid " " and resid 41 and name HN )) (( segid " " and resid 40 and name HG2 )) 3.200 1.300 1.300 peak 340 spectrum 1 weight .10000E+01 volume .77630E-03 ppm1 8.441 ppm2 2.539 CV OR { 340} (( segid " " and resid 40 and name HN )) (( segid " " and resid 40 and name HG2 )) ; 257 2 263 49 parsed_1ugl 1 36 ; ASSI { 362} (( segid " " and resid 8 and name HN )) (( segid " " and resid 12 and name HD2 )) 3.000 1.200 1.200 peak 362 spectrum 1 weight .10000E+01 volume .97675E-03 ppm1 8.222 ppm2 1.337 CV OR { 362} (( segid " " and resid 8 and name HN )) (( segid " " and resid 12 and name HD3 )) OR { 362} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HD2 )) ; 264 2 273 49 parsed_1ugl 1 37 ; ASSI { 403} (( segid " " and resid 30 and name HN )) (( segid " " and resid 29 and name HD3 )) 3.200 1.300 1.300 peak 403 spectrum 1 weight .10000E+01 volume .76902E-03 ppm1 8.556 ppm2 3.656 CV OR { 403} (( segid " " and resid 30 and name HN )) (( segid " " and resid 31 and name HA1 )) ; 274 2 280 49 parsed_1ugl 1 38 ; ASSI { 406} (( segid " " and resid 11 and name HN )) (( segid " " and resid 10 and name HB2 )) 2.900 2.900 3.100 peak 406 spectrum 1 weight .10000E+01 volume .12064E-02 ppm1 8.425 ppm2 2.882 CV OR { 406} (( segid " " and resid 11 and name HN )) (( segid " " and resid 23 and name HE3 )) ; 281 2 287 49 parsed_1ugl 1 39 ; ASSI { 411} (( segid " " and resid 40 and name HN )) (( segid " " and resid 15 and name HB3 )) 2.800 2.800 3.200 peak 411 spectrum 1 weight .10000E+01 volume .15052E-02 ppm1 8.431 ppm2 1.872 CV OR { 411} (( segid " " and resid 41 and name HN )) (( segid " " and resid 15 and name HB3 )) OR { 411} (( segid " " and resid 39 and name HN )) (( segid " " and resid 15 and name HB3 )) ; 288 2 297 49 parsed_1ugl 1 40 ; ASSI { 418} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HB3 )) 2.800 1.000 1.000 peak 418 spectrum 1 weight .10000E+01 volume .15125E-02 ppm1 8.372 ppm2 1.624 CV OR { 418} (( segid " " and resid 12 and name HN )) (( segid " " and resid 11 and name HB3 )) ; 298 2 304 49 parsed_1ugl 1 41 ; ASSI { 433} (( segid " " and resid 16 and name HN )) (( segid " " and resid 15 and name HG2 )) 2.900 1.100 1.100 peak 433 spectrum 1 weight .10000E+01 volume .12829E-02 ppm1 8.084 ppm2 1.425 CV OR { 433} (( segid " " and resid 23 and name HN )) (( segid " " and resid 23 and name HD3 )) OR { 433} (( segid " " and resid 16 and name HN )) (( segid " " and resid 15 and name HG3 )) ; 305 2 314 49 parsed_1ugl 1 42 ; ASSI { 459} (( segid " " and resid 27 and name HN )) (( segid " " and resid 28 and name HB3 )) 3.200 3.200 2.800 peak 459 spectrum 1 weight .10000E+01 volume .73258E-03 ppm1 8.043 ppm2 3.13 CV OR { 459} (( segid " " and resid 31 and name HN )) (( segid " " and resid 28 and name HB3 )) ; 315 2 321 49 parsed_1ugl 1 43 ; ASSI { 460} (( segid " " and resid 31 and name HN )) (( segid " " and resid 30 and name HG2 )) 2.900 1.100 1.100 peak 460 spectrum 1 weight .10000E+01 volume .11991E-02 ppm1 8.043 ppm2 1.612 CV OR { 460} (( segid " " and resid 27 and name HN )) (( segid " " and resid 23 and name HG3 )) ; 322 2 328 49 parsed_1ugl 1 44 ; ASSI { 462} (( segid " " and resid 38 and name HN )) (( segid " " and resid 43 and name HB3 )) 2.600 .800 .800 peak 462 spectrum 1 weight .10000E+01 volume .28538E-02 ppm1 8.662 ppm2 3.398 CV OR { 462} (( segid " " and resid 44 and name HN )) (( segid " " and resid 43 and name HB3 )) ; 329 2 335 49 parsed_1ugl 1 45 ; ASSI { 467} (( segid " " and resid 34 and name HN )) (( segid " " and resid 24 and name HB2 )) 3.100 1.200 1.200 peak 467 spectrum 1 weight .10000E+01 volume .93671E-03 ppm1 8.849 ppm2 2.632 CV OR { 467} (( segid " " and resid 34 and name HN )) (( segid " " and resid 46 and name HB3 )) ; 336 2 342 49 parsed_1ugl 1 46 ; ASSI { 473} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 33 and name HB3 )) 3.400 1.400 1.400 peak 473 spectrum 1 weight .10000E+01 volume .53576E-03 ppm1 2.624 ppm2 3.245 CV OR { 473} (( segid " " and resid 30 and name HD3 )) (( segid " " and resid 33 and name HB3 )) ; 343 2 349 49 parsed_1ugl 1 47 ; ASSI { 494} (( segid " " and resid 22 and name HA )) (( segid " " and resid 25 and name HA )) 3.000 3.000 3.000 peak 494 spectrum 1 weight .10000E+01 volume .11006E-02 ppm1 3.991 ppm2 4.187 CV OR { 494} (( segid " " and resid 22 and name HA )) (( segid " " and resid 26 and name HA )) OR { 494} (( segid " " and resid 23 and name HA )) (( segid " " and resid 26 and name HA )) ; 350 2 359 49 parsed_1ugl 1 48 ; ASSI { 527} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 24 and name HB2 )) 3.500 1.500 1.500 peak 527 spectrum 1 weight .10000E+01 volume .42278E-03 ppm1 7.193 ppm2 2.629 CV OR { 527} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 30 and name HD3 )) ; 360 2 366 49 parsed_1ugl 1 49 ; ASSI { 537} (( segid " " and resid 43 and name HE1 )) (( segid " " and resid 16 and name HB2 )) 2.800 2.800 3.200 peak 537 spectrum 1 weight .10000E+01 volume .16766E-02 ppm1 10.035 ppm2 2.861 CV OR { 537} (( segid " " and resid 43 and name HE1 )) (( segid " " and resid 37 and name HB3 )) ; 367 2 373 49 parsed_1ugl 1 50 ; ASSI { 547} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 45 and name HB3 )) 3.300 1.400 1.400 peak 547 spectrum 1 weight .10000E+01 volume .59407E-03 ppm1 6.696 ppm2 2.95 CV OR { 547} ( segid " " and resid 28 and name HE% ) (( segid " " and resid 24 and name HB3 )) ; 374 2 380 49 parsed_1ugl 1 51 ; ASSI { 550} ( segid " " and resid 26 and name HG2%) (( segid " " and resid 22 and name HA )) 2.900 1.000 1.000 peak 550 spectrum 1 weight .10000E+01 volume .13995E-02 ppm1 1.218 ppm2 3.996 CV OR { 550} ( segid " " and resid 26 and name HG2%) (( segid " " and resid 23 and name HA )) ; 381 2 387 49 parsed_1ugl 1 52 ; ASSI { 552} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 23 and name HB3 )) 2.700 2.700 3.300 peak 552 spectrum 1 weight .10000E+01 volume .18406E-02 ppm1 0.863 ppm2 1.933 CV OR { 552} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 20 and name HG3 )) ; 388 2 394 49 parsed_1ugl 1 53 ; ASSI { 561} (( segid " " and resid 23 and name HA )) (( segid " " and resid 20 and name HA )) 2.500 2.500 3.500 peak 561 spectrum 1 weight .10000E+01 volume .36228E-02 ppm1 3.999 ppm2 4.134 CV OR { 561} (( segid " " and resid 22 and name HA )) (( segid " " and resid 20 and name HA )) ; 395 2 401 49 parsed_1ugl 1 54 ; ASSI { 568} (( segid " " and resid 8 and name HG3 )) (( segid " " and resid 11 and name HD2 )) 2.600 2.600 3.400 peak 568 spectrum 1 weight .10000E+01 volume .23144E-02 ppm1 1.117 ppm2 3.095 CV OR { 568} (( segid " " and resid 8 and name HG3 )) (( segid " " and resid 11 and name HD3 )) OR { 568} ( segid " " and resid 7 and name HG2%) (( segid " " and resid 11 and name HD2 )) ; 402 2 411 49 parsed_1ugl 1 55 ; ASSI { 569} (( segid " " and resid 21 and name HN )) (( segid " " and resid 22 and name HA )) 2.700 2.700 3.300 peak 569 spectrum 1 weight .10000E+01 volume .20993E-02 ppm1 8.358 ppm2 4.008 CV OR { 569} (( segid " " and resid 21 and name HN )) (( segid " " and resid 18 and name HB )) ; 412 2 418 49 parsed_1ugl 1 56 ; ASSI { 570} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HB2 )) 2.600 .800 .800 peak 570 spectrum 1 weight .10000E+01 volume .27480E-02 ppm1 8.223 ppm2 1.565 CV OR { 570} (( segid " " and resid 8 and name HN )) (( segid " " and resid 23 and name HG2 )) OR { 570} (( segid " " and resid 8 and name HN )) (( segid " " and resid 11 and name HG3 )) ; 419 2 428 49 parsed_1ugl 1 57 ; ASSI { 572} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HB3 )) 2.600 .800 .800 peak 572 spectrum 1 weight .10000E+01 volume .26970E-02 ppm1 8.271 ppm2 2.975 CV OR { 572} (( segid " " and resid 8 and name HN )) (( segid " " and resid 12 and name HE3 )) ; 429 2 435 49 parsed_1ugl 1 58 ; ASSI { 573} (( segid " " and resid 7 and name HN )) (( segid " " and resid 45 and name HB3 )) 3.100 1.200 1.200 peak 573 spectrum 1 weight .10000E+01 volume .93671E-03 ppm1 8.25 ppm2 2.958 CV OR { 573} (( segid " " and resid 7 and name HN )) (( segid " " and resid 6 and name HB3 )) OR { 573} (( segid " " and resid 8 and name HN )) (( segid " " and resid 12 and name HE2 )) ; 436 2 445 49 parsed_1ugl 1 59 ; ASSI { 581} (( segid " " and resid 22 and name HN )) (( segid " " and resid 23 and name HG3 )) 3.000 3.000 3.000 peak 581 spectrum 1 weight .10000E+01 volume .10569E-02 ppm1 7.974 ppm2 1.622 CV OR { 581} (( segid " " and resid 48 and name HN )) (( segid " " and resid 30 and name HG2 )) OR { 581} (( segid " " and resid 22 and name HN )) (( segid " " and resid 12 and name HB3 )) ; 446 2 455 49 parsed_1ugl 1 60 ; ASSI { 593} (( segid " " and resid 6 and name HN )) (( segid " " and resid 48 and name HA )) 3.500 1.500 1.500 peak 593 spectrum 1 weight .10000E+01 volume .45558E-03 ppm1 8.626 ppm2 4.303 CV OR { 593} (( segid " " and resid 38 and name HN )) (( segid " " and resid 39 and name HA )) ; 456 2 462 49 parsed_1ugl 1 61 ; ASSI { 599} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 47 and name HB2 )) 2.000 2.000 4.000 peak 599 spectrum 1 weight .10000E+01 volume .13522E-01 ppm1 2.965 ppm2 3.278 CV OR { 599} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 47 and name HB3 )) OR { 599} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 47 and name HB2 )) OR { 599} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 47 and name HB3 )) OR { 599} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 47 and name HB3 )) ; 463 2 478 49 parsed_1ugl 1 62 ; ASSI { 600} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 23 and name HG2 )) 3.000 1.100 1.100 peak 600 spectrum 1 weight .10000E+01 volume .10423E-02 ppm1 0.607 ppm2 1.555 CV OR { 600} (( segid " " and resid 27 and name HG )) (( segid " " and resid 23 and name HG2 )) OR { 600} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 11 and name HG3 )) ; 479 2 488 49 parsed_1ugl 1 63 ; ASSI { 621} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HB3 )) 2.100 .500 .500 peak 621 spectrum 1 weight .10000E+01 volume .96586E-02 ppm1 2.653 ppm2 2.945 CV OR { 621} (( segid " " and resid 45 and name HB2 )) (( segid " " and resid 45 and name HB3 )) ; 489 2 495 49 parsed_1ugl 1 64 ; ASSI { 638} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HG2 )) 1.900 .400 .400 peak 638 spectrum 1 weight .10000E+01 volume .19572E-01 ppm1 2.294 ppm2 2.148 CV OR { 638} (( segid " " and resid 22 and name HG2 )) (( segid " " and resid 22 and name HB2 )) OR { 638} (( segid " " and resid 22 and name HG2 )) (( segid " " and resid 22 and name HB3 )) ; 496 2 505 49 parsed_1ugl 1 65 ; ASSI { 643} (( segid " " and resid 48 and name HG3 )) (( segid " " and resid 48 and name HB3 )) 2.600 .800 .800 peak 643 spectrum 1 weight .10000E+01 volume .26242E-02 ppm1 1.437 ppm2 1.921 CV OR { 643} (( segid " " and resid 23 and name HD3 )) (( segid " " and resid 23 and name HB3 )) ; 506 2 512 49 parsed_1ugl 1 66 ; ASSI { 646} (( segid " " and resid 4 and name HG2 )) (( segid " " and resid 4 and name HB3 )) 2.600 .800 .800 peak 646 spectrum 1 weight .10000E+01 volume .26242E-02 ppm1 1.494 ppm2 1.817 CV OR { 646} (( segid " " and resid 4 and name HG2 )) (( segid " " and resid 4 and name HB2 )) OR { 646} (( segid " " and resid 4 and name HG3 )) (( segid " " and resid 4 and name HB3 )) OR { 646} (( segid " " and resid 48 and name HG2 )) (( segid " " and resid 48 and name HB2 )) ; 513 2 525 49 parsed_1ugl 1 67 ; ASSI { 666} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HA )) 2.300 .700 .700 peak 666 spectrum 1 weight .10000E+01 volume .51025E-02 ppm1 2.216 ppm2 4.011 CV OR { 666} (( segid " " and resid 21 and name HG3 )) (( segid " " and resid 22 and name HA )) ; 526 2 532 49 parsed_1ugl 1 68 ; ASSI { 670} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 15 and name HA )) 2.700 2.700 3.300 peak 670 spectrum 1 weight .10000E+01 volume .21831E-02 ppm1 1.948 ppm2 4.52 CV OR { 670} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 15 and name HA )) ; 533 2 539 49 parsed_1ugl 1 69 ; ASSI { 677} (( segid " " and resid 24 and name HB3 )) ( segid " " and resid 28 and name HD% ) 2.500 .800 .800 peak 677 spectrum 1 weight .10000E+01 volume .36228E-02 ppm1 2.969 ppm2 7.206 CV OR { 677} (( segid " " and resid 45 and name HB3 )) ( segid " " and resid 28 and name HD% ) ; 540 2 546 48 parsed_1ugl 1 70 ; ASSI { 685} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 48 and name HB2 )) 2.500 2.500 3.500 peak 685 spectrum 1 weight .10000E+01 volume .34004E-02 ppm1 2.155 ppm2 1.804 CV OR { 685} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 4 and name HB2 )) OR { 685} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 4 and name HB3 )) ; 547 2 556 49 parsed_1ugl 1 71 ; ASSI { 700} (( segid " " and resid 40 and name HN )) (( segid " " and resid 15 and name HG2 )) 3.100 1.200 1.200 peak 700 spectrum 1 weight .10000E+01 volume .80911E-03 ppm1 8.422 ppm2 1.423 CV OR { 700} (( segid " " and resid 11 and name HN )) (( segid " " and resid 23 and name HD2 )) OR { 700} (( segid " " and resid 40 and name HN )) (( segid " " and resid 15 and name HG3 )) OR { 700} (( segid " " and resid 39 and name HN )) (( segid " " and resid 15 and name HG2 )) ; 557 2 569 49 parsed_1ugl 1 72 ; ASSI { 710} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 43 and name HE1 )) 2.900 2.900 3.100 peak 710 spectrum 1 weight .10000E+01 volume .13121E-02 ppm1 1.685 ppm2 10.035 CV OR { 710} (( segid " " and resid 13 and name HB2 )) (( segid " " and resid 43 and name HE1 )) ; 570 2 576 49 parsed_1ugl 1 73 ; ASSI { 713} ( segid " " and resid 28 and name HD% ) (( segid " " and resid 29 and name HD3 )) 3.300 1.400 1.400 peak 713 spectrum 1 weight .10000E+01 volume .57950E-03 ppm1 7.228 ppm2 3.667 CV OR { 713} ( segid " " and resid 10 and name HD% ) (( segid " " and resid 9 and name HA2 )) ; 577 2 583 49 parsed_1ugl 1 74 ; ASSI { 718} (( segid " " and resid 12 and name HN )) (( segid " " and resid 44 and name HA )) 3.000 1.200 1.200 peak 718 spectrum 1 weight .10000E+01 volume .97675E-03 ppm1 8.369 ppm2 4.846 CV OR { 718} (( segid " " and resid 5 and name HN )) (( segid " " and resid 6 and name HA )) ; 584 2 590 49 parsed_1ugl 1 75 ; ASSI { 719} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 7 and name HN )) 2.900 1.000 1.000 peak 719 spectrum 1 weight .10000E+01 volume .13302E-02 ppm1 2.968 ppm2 8.278 CV OR { 719} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 7 and name HN )) ; 591 2 597 49 parsed_1ugl 1 76 ; ASSI { 737} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HG2 )) 2.900 1.100 1.100 peak 737 spectrum 1 weight .10000E+01 volume .11918E-02 ppm1 8.344 ppm2 1.602 CV OR { 737} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HG3 )) OR { 737} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HB3 )) ; 598 2 607 49 parsed_1ugl 1 77 ; ASSI { 746} (( segid " " and resid 12 and name HD3 )) (( segid " " and resid 12 and name HB3 )) 2.500 .800 .800 peak 746 spectrum 1 weight .10000E+01 volume .30870E-02 ppm1 1.317 ppm2 1.624 CV OR { 746} (( segid " " and resid 12 and name HD2 )) (( segid " " and resid 12 and name HB3 )) OR { 746} (( segid " " and resid 12 and name HD2 )) (( segid " " and resid 11 and name HB3 )) ; 608 2 617 49 parsed_1ugl 1 78 ; ASSI { 747} (( segid " " and resid 15 and name HG3 )) (( segid " " and resid 14 and name HA2 )) 3.400 1.400 1.400 peak 747 spectrum 1 weight .10000E+01 volume .55398E-03 ppm1 1.41 ppm2 3.721 CV OR { 747} (( segid " " and resid 15 and name HG2 )) (( segid " " and resid 14 and name HA2 )) OR { 747} (( segid " " and resid 23 and name HD2 )) (( segid " " and resid 44 and name HB2 )) OR { 747} (( segid " " and resid 23 and name HD2 )) (( segid " " and resid 44 and name HB3 )) ; 618 2 630 49 parsed_1ugl 1 79 ; ASSI { 748} (( segid " " and resid 23 and name HB3 )) (( segid " " and resid 20 and name HA )) 2.500 .800 .800 peak 748 spectrum 1 weight .10000E+01 volume .31015E-02 ppm1 1.926 ppm2 4.127 CV OR { 748} (( segid " " and resid 20 and name HG3 )) (( segid " " and resid 20 and name HA )) ; 631 2 637 49 parsed_1ugl 1 80 ; ASSI { 750} (( segid " " and resid 8 and name HN )) (( segid " " and resid 44 and name HB2 )) 3.300 1.300 1.300 peak 750 spectrum 1 weight .10000E+01 volume .62323E-03 ppm1 8.27 ppm2 3.72 CV OR { 750} (( segid " " and resid 7 and name HN )) (( segid " " and resid 44 and name HB2 )) OR { 750} (( segid " " and resid 8 and name HN )) (( segid " " and resid 44 and name HB3 )) ; 638 2 647 49 parsed_1ugl 1 81 ; ASSI { 752} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 4 and name HB3 )) 2.000 .500 .500 peak 752 spectrum 1 weight .10000E+01 volume .11408E-01 ppm1 1.609 ppm2 1.809 CV OR { 752} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 4 and name HB3 )) OR { 752} (( segid " " and resid 30 and name HG3 )) (( segid " " and resid 4 and name HB2 )) OR { 752} (( segid " " and resid 30 and name HG2 )) (( segid " " and resid 4 and name HB2 )) OR { 752} (( segid " " and resid 5 and name HG2 )) (( segid " " and resid 4 and name HB3 )) ; 648 2 663 49 parsed_1ugl 1 82 ; ASSI { 754} (( segid " " and resid 15 and name HG2 )) (( segid " " and resid 15 and name HD3 )) 2.100 .500 .500 peak 754 spectrum 1 weight .10000E+01 volume .10315E-01 ppm1 1.393 ppm2 1.636 CV OR { 754} (( segid " " and resid 23 and name HD3 )) (( segid " " and resid 23 and name HG3 )) OR { 754} (( segid " " and resid 15 and name HG3 )) (( segid " " and resid 15 and name HD2 )) OR { 754} (( segid " " and resid 15 and name HG2 )) (( segid " " and resid 15 and name HD2 )) ; 664 2 676 49 parsed_1ugl 1 83 ; ASSI { 758} (( segid " " and resid 23 and name HG2 )) ( segid " " and resid 27 and name HD1%) 3.200 1.300 1.300 peak 758 spectrum 1 weight .10000E+01 volume .70342E-03 ppm1 1.535 ppm2 0.754 CV OR { 758} (( segid " " and resid 11 and name HG3 )) ( segid " " and resid 27 and name HD1%) ; 677 2 683 48 parsed_1ugl 1 84 ; ASSI { 759} (( segid " " and resid 23 and name HG2 )) ( segid " " and resid 27 and name HD2%) 3.200 1.300 1.300 peak 759 spectrum 1 weight .10000E+01 volume .69613E-03 ppm1 1.536 ppm2 0.709 CV OR { 759} (( segid " " and resid 11 and name HG3 )) ( segid " " and resid 27 and name HD2%) ; 684 2 690 48 parsed_1ugl 1 stop_ save_
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