Sf_category,Sf_framecode,Entry_ID,Sf_ID,ID,Name,Data_file_name,Sample_condition_list_ID,Sample_condition_list_label,Spectrometer_frequency_1H,Heteronuclear_NOE_val_type,NOE_ref_val,NOE_ref_description,Details,Text_data_format,Text_data theoretical_heteronucl_NOEs,Theoretical_800_NOE_15NH_15NH2_13CH_13CH2_13CH3,19704,110514,1,,,1,sample_conditions_1,800153761,relative intensities,1,,calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field,, theoretical_heteronucl_NOEs,Theoretical_800_NOE_15NH_15NH2_13CH_13CH2_13CH3_2,19704,110515,2,,,1,sample_conditions_1,800153761,relative intensities,1,,calculated from ten 200 ps long MD trajectories using the CHARMM36 force field,, theoretical_heteronucl_NOEs,theoretical_heteronucl_NOEs_1_600NOE,50166,213329,1,600NOE,,1,sample_conditions_1_P2MIN_15N_labelled,600,relative intensities,0,,,text,"# Parameter description: The steady-state NOE value. # # mol_name res_num res_name spin_num spin_name value error P2MIN 1 M 1 N None None P2MIN 2 T 2 N None None P2MIN 3 S 3 N 0.408168332766216 0.0516520117506673 P2MIN 4 E 4 N 0.550105051612314 0.0258164821227176 P2MIN 5 W 5 N -0.0747271266793719 0.0410648640017304 P2MIN 6 E 6 N 1.01138780197346 0.0786396467295454 P2MIN 7 L 7 N 0.724954926437193 0.0441975837674569 P2MIN 8 F 8 N 0.914835093208187 0.0918748972010286 P2MIN 9 I 9 N 1.46968280227289 0.332434536301459 P2MIN 10 Y 10 N 0.862141272702066 0.0594910927268981 P2MIN 11 K 11 N None None P2MIN 12 L 12 N 0.753430708073777 0.0330542031634837 P2MIN 13 K 13 N None None P2MIN 14 A 14 N None None P2MIN 15 D 15 N None None P2MIN 16 K 16 N None None P2MIN 17 W 17 N None None P2MIN 18 C 18 N None None P2MIN 19 I 19 N 0.867713467522097 0.0473931155619661 P2MIN 20 G 20 N 0.923610757398258 0.0901365757003844 P2MIN 21 E 21 N 0.954480980012895 0.0370779515871281 P2MIN 22 P 22 N None None P2MIN 23 L 23 N 0.677296801300729 0.033701189745183 P2MIN 24 R 24 N 0.813686559572059 0.055001716174675 P2MIN 25 N 25 N 0.753482538383533 0.0289583591492696 P2MIN 26 L 26 N 0.746898938245744 0.0333227440699607 P2MIN 27 F 27 N 0.912415163941765 0.0630270191606307 P2MIN 28 M 28 N 0.712101018295606 0.0336290535790868 P2MIN 29 P 29 N None None P2MIN 30 E 30 N 0.7937323912025 0.0426072777486837 P2MIN 31 G 31 N 0.915560540911074 0.0732252154841383 P2MIN 32 T 32 N 0.8772284673331 0.0448431226868174 P2MIN 33 R 33 N 0.67945294744036 0.0249795248583057 P2MIN 34 I 34 N 0.992168811937578 0.0521498191152079 P2MIN 35 A 35 N 0.898083918928079 0.0789617813764811 P2MIN 36 A 36 N 0.997934768731648 0.0551703679576083 P2MIN 37 V 37 N 0.71020113779374 0.0469393407735712 P2MIN 38 F 38 N 0.903080922475033 0.0901705442691541 P2MIN 39 R 39 N 0.700064635743566 0.0539844676073872 P2MIN 40 D 40 N 0.675249979215636 0.0474222866805833 P2MIN 41 N 41 N 1.03926127104834 0.0814737861031112 P2MIN 42 Q 42 N 0.978802240413615 0.0522503574530008 P2MIN 43 L 43 N 0.873802895666369 0.0283953650177034 P2MIN 44 L 44 N 0.95513108134094 0.115230151418209 P2MIN 45 H 45 N 0.86525444259188 0.0489955507900511 P2MIN 46 P 46 N None None P2MIN 47 S 47 N 0.873846529558498 0.120460629589472 P2MIN 48 G 48 N None None P2MIN 49 S 49 N 0.793225983162265 0.0478412336306799 P2MIN 50 T 50 N 0.844641439165626 0.0316079498240142 P2MIN 51 E 51 N 0.77734342755392 0.0388338216291258 P2MIN 52 L 52 N 0.897101189943634 0.0625016519705376 P2MIN 53 C 53 N 0.881930419010421 0.0385759940092716 P2MIN 54 E 54 N 0.716499992319155 0.0491343545085135 P2MIN 55 G 55 N 0.926362673870979 0.0862609683529049 P2MIN 56 D 56 N 0.650944086651054 0.0206403165566622 P2MIN 57 T 57 N 0.948399688599906 0.0785812702186835 P2MIN 58 L 58 N 0.785722831846306 0.0565166406747933 P2MIN 59 C 59 N 0.795479037046074 0.033775510375684 P2MIN 60 V 60 N 0.923339321856594 0.0804772015956116 P2MIN 61 M 61 N 0.721705753332209 0.0540982136297206 P2MIN 62 A 62 N 0.812284320069018 0.045153533552197 P2MIN 63 Q 63 N 0.784922579154148 0.0611098220632476 P2MIN 64 E 64 N 0.714442626860458 0.0214665094535864 P2MIN 65 R 65 N 0.812134616834644 0.0336735550943678 P2MIN 66 D 66 N 0.79841582788558 0.0287697860194147 P2MIN 67 L 67 N 0.835180829052231 0.0266505019689028 P2MIN 68 E 68 N 0.630737757320036 0.0462401605448341 P2MIN 69 S 69 N 0.861602263397083 0.0358959620686097 P2MIN 70 L 70 N 0.407307756569433 0.0323490670840826 P2MIN 71 S 71 N 0.798697278406852 0.0340519938896348 P2MIN 72 R 72 N 0.729163813957734 0.0734352874119625 P2MIN 73 L 73 N 0.736189647672901 0.0342522585864279 P2MIN 74 F 74 N 0.942989627510091 0.0913004015022672 P2MIN 75 S 75 N None None P2MIN 76 E 76 N None None P2MIN 77 A 77 N 0.623776042789975 0.0377660779325227 P2MIN 78 P 78 N None None P2MIN 79 E 79 N None None P2MIN 80 K 80 N 0.33007628979411 0.0266597972683399 P2MIN 81 A 81 N 0.780377429509992 0.0564261243354598 P2MIN 82 S 82 N 0.809977835524304 0.0639309844085826 P2MIN 83 L 83 N None None P2MIN 84 A 84 N 0.751306877585345 0.0422362037900142 P2MIN 85 R 85 N 0.763102070802149 0.0600680063202804 P2MIN 86 F 86 N 0.69150402347397 0.0562146221596181 P2MIN 87 F 87 N 0.722573694298636 0.0803708772610199 P2MIN 88 G 88 N None None P2MIN 89 D 89 N 0.512163102933864 0.0581037897495044 P2MIN 90 F 90 N 2.7568135220283 0.762584981119854 P2MIN 91 F 91 N 0.678049741340881 0.0651328446643643 P2MIN 92 L 92 N 0.539219056130341 0.101532976401544 P2MIN 93 D 93 N 0.875677110693124 0.0390417583970861 P2MIN 94 I 94 N 0.665609517583433 0.0337490320937822 P2MIN 95 E 95 N 0.746937244922107 0.0236299307528267 P2MIN 96 A 96 N 0.732562758294293 0.0181591387811448 P2MIN 97 K 97 N 0.800266215200003 0.0267828338322618 P2MIN 98 L 98 N 0.798861314927412 0.0160903982790532 P2MIN 99 Q 99 N 0.888303247125652 0.0633161547657181 P2MIN 100 D 100 N 0.819201329592584 0.0256239145778285 P2MIN 101 V 101 N 0.704073610912947 0.0177916729521685 P2MIN 102 A 102 N 0.762818027995693 0.0402412528834013 P2MIN 103 L 103 N 0.689084167216945 0.0246747329290955 P2MIN 104 L 104 N 0.671208121072398 0.0465753362813919 P2MIN 105 Y 105 N 0.85008624639517 0.0459867189708528 P2MIN 106 G 106 N 0.677761994518353 0.0286002197334557 P2MIN 107 L 107 N 0.851434383835598 0.0235484570415223 P2MIN 108 D 108 N 0.889536879706927 0.0302442922432555 P2MIN 109 L 109 N 0.657064227295632 0.0241174590151239 P2MIN 110 G 110 N 0.778977314173171 0.0534240408344066 P2MIN 111 E 111 N 0.994729446249612 0.0295318368693631 P2MIN 112 L 112 N 0.573609579492728 0.0311829793123168 P2MIN 113 E 113 N 0.616210444293733 0.0293790216635415 P2MIN 114 A 114 N 0.929637261274218 0.0490928443777844 P2MIN 115 D 115 N 0.732909932878365 0.0172474270894286 P2MIN 116 A 116 N 0.514971081869799 0.0140600445073491 P2MIN 117 K 117 N 0.761792919847748 0.0359561835778344 P2MIN 118 L 118 N 0.694271819214304 0.0368698826020395 P2MIN 119 K 119 N 0.880947038900819 0.0370204058398231 P2MIN 120 D 120 N 1.05514905649428 0.0398789369759905 P2MIN 121 L 121 N 0.611677782888684 0.0175243067474736 P2MIN 122 V 122 N 0.749205732706723 0.0252360380866383 P2MIN 123 L 123 N 0.87225629533526 0.0203461935276183 P2MIN 124 E 124 N 0.696591388771634 0.0334384817593859 P2MIN 125 H 125 N 0.64600153787005 0.0258707377427923 P2MIN 126 L 126 N 0.887115817725048 0.0361556221434038 P2MIN 127 G 127 N 0.832715711278093 0.0289561793463974 P2MIN 128 E 128 N 0.820238435161197 0.0176180429946915 P2MIN 129 T 129 N 0.775461033898761 0.0221117870125338 P2MIN 130 P 130 N None None P2MIN 131 V 131 N 0.979341092774525 0.0440300600894662 P2MIN 132 L 132 N 0.759145231662112 0.0334721578415053 P2MIN 133 G 133 N None None P2MIN 134 D 134 N 0.817720049343299 0.0324949647864668 P2MIN 135 Y 135 N -3.48834166071853 2.24482539200333 P2MIN 136 F 136 N 0.953590696894306 0.0401715943256237 P2MIN 137 E 137 N 0.939855282199711 0.0458992674393296 P2MIN 138 W 138 N 0.828665380386299 0.035027122743496 P2MIN 139 H 139 N 0.6009307167131 0.0371471169766764 P2MIN 140 G 140 N 0.808277002219677 0.0280552897058938 P2MIN 141 L 141 N 1.0200731167724 0.0388496146780288 P2MIN 142 Q 142 N 1.20295612901668 0.0982293972278105 P2MIN 143 W 143 N 0.788407014176314 0.0264801460005058 P2MIN 144 V 144 N 0.986473743148465 0.107625750130406 P2MIN 145 V 145 N 0.770535680340646 0.0499154256578031 P2MIN 146 A 146 N 0.693799569726744 0.0677410047232487 P2MIN 147 D 147 N 0.860828965770551 0.0484643656619603 P2MIN 148 V 148 N 0.674356303457989 0.018403165329136 P2MIN 149 V 149 N 0.75669283546642 0.0215098993444653 P2MIN 150 D 150 N 0.715721741193216 0.0379233896334442 P2MIN 151 W 151 N 0.695568695135144 0.0261543725894913 P2MIN 152 K 152 N 0.545955079870876 0.0175941702329156 P2MIN 153 V 153 N 0.696825303159945 0.0233748723565011 P2MIN 154 T 154 N 0.863017919787617 0.0325624609271253 P2MIN 155 K 155 N 0.94955499165777 0.0384698890921791 P2MIN 156 I 156 N 0.851855385736343 0.0592521463181984 P2MIN 157 G 157 N None None P2MIN 158 L 158 N None None P2MIN 159 R 159 N 1.07410708601261 0.161950412080326 P2MIN 160 E 160 N 0.927046069552541 0.0594048241760847 P2MIN 161 N 161 N 0.714166300963367 0.0667663246854461 P2MIN 162 L 162 N 1.09472027873781 0.108320873649327 P2MIN 163 Y 163 N 0.461598953284206 0.0388265139764186 P2MIN 164 F 164 N 0.940108078581322 0.0696179103984296 P2MIN 165 Q 165 N 0.213625710012162 0.0247768256409197" theoretical_heteronucl_NOEs,theoretical_heteronucl_NOEs_2_700NOE,50166,213330,2,700NOE,,1,sample_conditions_1_P2MIN_15N_labelled,700,relative intensities,0,,,text,"# Parameter description: The steady-state NOE value. # # mol_name res_num res_name spin_num spin_name value error P2MIN 1 M 1 N None None P2MIN 2 T 2 N None None P2MIN 3 S 3 N 0.262248520166253 0.0163300143563571 P2MIN 4 E 4 N 0.372534190675033 0.0168288358012792 P2MIN 5 W 5 N 0.572718478564856 0.0332690442551689 P2MIN 6 E 6 N 0.762398394121486 0.0416809187589973 P2MIN 7 L 7 N 0.758739707840477 0.048991555461737 P2MIN 8 F 8 N 0.915309092033925 0.0537201465874329 P2MIN 9 I 9 N 0.731404336064243 0.0586016560977739 P2MIN 10 Y 10 N 0.781092053172302 0.0348839005248656 P2MIN 11 K 11 N None None P2MIN 12 L 12 N 0.746392112674466 0.0330259765352525 P2MIN 13 K 13 N None None P2MIN 14 A 14 N None None P2MIN 15 D 15 N None None P2MIN 16 K 16 N None None P2MIN 17 W 17 N None None P2MIN 18 C 18 N None None P2MIN 19 I 19 N 0.882278534930453 0.0574301049954114 P2MIN 20 G 20 N 0.801596691253001 0.0752216115013232 P2MIN 21 E 21 N 0.879107246103992 0.0369252825481134 P2MIN 22 P 22 N None None P2MIN 23 L 23 N 0.738245158228915 0.0396512160584306 P2MIN 24 R 24 N 0.9103830692701 0.0545792905760045 P2MIN 25 N 25 N 0.822054373245855 0.0385668502440723 P2MIN 26 L 26 N 0.769883976324546 0.0358785670586275 P2MIN 27 F 27 N 0.525723970123775 0.0427760145105985 P2MIN 28 M 28 N 0.66398281858161 0.0358682721931678 P2MIN 29 P 29 N None None P2MIN 30 E 30 N 0.747210629867769 0.0289102021690098 P2MIN 31 G 31 N 0.715987571205115 0.0370650962198549 P2MIN 32 T 32 N 0.768552349719421 0.0360220516062756 P2MIN 33 R 33 N 0.691650570836533 0.0380453972853892 P2MIN 34 I 34 N 0.718482314512002 0.0367124547481174 P2MIN 35 A 35 N 0.944183501460268 0.0783610894829385 P2MIN 36 A 36 N 0.87394722121253 0.0487826333451952 P2MIN 37 V 37 N 0.670814071063197 0.0285401441177773 P2MIN 38 F 38 N 1.00460389789618 0.074715747556822 P2MIN 39 R 39 N 0.824564848175455 0.0624855181745447 P2MIN 40 D 40 N 0.831326302009432 0.0546402228743144 P2MIN 41 N 41 N 0.666479505689936 0.0605149662781609 P2MIN 42 Q 42 N 0.754758645412374 0.0425698551400018 P2MIN 43 L 43 N 0.753643000610019 0.0394654356310664 P2MIN 44 L 44 N 0.765176878063621 0.0686424704924386 P2MIN 45 H 45 N 0.724732740962179 0.0317462063271273 P2MIN 46 P 46 N None None P2MIN 47 S 47 N 0.474122734368727 0.0397564931123578 P2MIN 48 G 48 N None None P2MIN 49 S 49 N 0.840494920612829 0.0554706146681873 P2MIN 50 T 50 N 0.755453844232602 0.022991692718238 P2MIN 51 E 51 N 0.6603791718662 0.034327640061478 P2MIN 52 L 52 N 0.557494895642737 0.0515067649763099 P2MIN 53 C 53 N 0.896528810227419 0.0547824860381465 P2MIN 54 E 54 N 0.839165247130808 0.0492008423026496 P2MIN 55 G 55 N 0.80483112802192 0.0535419573120702 P2MIN 56 D 56 N 0.803209526193592 0.0313849623290265 P2MIN 57 T 57 N 0.862385043606012 0.0435863539026804 P2MIN 58 L 58 N 0.937125785535896 0.0678879051141682 P2MIN 59 C 59 N -0.807867584449047 0.0442989507120276 P2MIN 60 V 60 N 0.850211954298907 0.054463566273671 P2MIN 61 M 61 N 0.868591192607699 0.0547219214913892 P2MIN 62 A 62 N 0.757592276453975 0.0533333353961406 P2MIN 63 Q 63 N 0.768660154785518 0.0556827838358563 P2MIN 64 E 64 N 0.764254136848378 0.029907051299457 P2MIN 65 R 65 N 0.782482653601738 0.0282472760459028 P2MIN 66 D 66 N 0.773833494079504 0.025373494895286 P2MIN 67 L 67 N 0.778900030163707 0.0238962707530928 P2MIN 68 E 68 N 0.604638980865009 0.0306660179034484 P2MIN 69 S 69 N 0.735811943530283 0.0247151703521125 P2MIN 70 L 70 N 0.509359624279429 0.0243804062691932 P2MIN 71 S 71 N 0.783528043655091 0.0353892302527643 P2MIN 72 R 72 N 0.384119327289595 0.0752539625844007 P2MIN 73 L 73 N 0.389154211293753 0.0179183312350741 P2MIN 74 F 74 N 0.782515200949132 0.0994596054510542 P2MIN 75 S 75 N None None P2MIN 76 E 76 N None None P2MIN 77 A 77 N 0.778887542583566 0.036443752370105 P2MIN 78 P 78 N None None P2MIN 79 E 79 N None None P2MIN 80 K 80 N 0.454864191687802 0.0315782266194031 P2MIN 81 A 81 N 0.474780844208686 0.129247928583718 P2MIN 82 S 82 N 0.556323433389361 0.0373687727714058 P2MIN 83 L 83 N None None P2MIN 84 A 84 N 0.670114037617106 0.0396514083543308 P2MIN 85 R 85 N 0.745676074119434 0.0578363225937075 P2MIN 86 F 86 N 0.719530743539777 0.0825870016989652 P2MIN 87 F 87 N 0.814300572517787 0.144648844652336 P2MIN 88 G 88 N None None P2MIN 89 D 89 N 0.728935049194156 0.0805600932120357 P2MIN 90 F 90 N 0.81991788767101 0.118612137053235 P2MIN 91 F 91 N 0.694651767337752 0.056695789312862 P2MIN 92 L 92 N 0.736604035261504 0.104768697834078 P2MIN 93 D 93 N 0.809646737351304 0.0588973801964887 P2MIN 94 I 94 N 0.811303456532406 0.0366488985412704 P2MIN 95 E 95 N 0.776363250117206 0.0191273432532234 P2MIN 96 A 96 N 0.742816412829371 0.0209795788221059 P2MIN 97 K 97 N 0.872267429138648 0.0286815297889117 P2MIN 98 L 98 N 0.855553248063903 0.023845118562709 P2MIN 99 Q 99 N 0.719304271090793 0.0546564159784327 P2MIN 100 D 100 N 0.837462171138384 0.0223347851887019 P2MIN 101 V 101 N 0.867965466499295 0.0259010002492392 P2MIN 102 A 102 N 0.646224131856859 0.0278897853733422 P2MIN 103 L 103 N 0.787026383870953 0.0224218675119497 P2MIN 104 L 104 N 0.697252382335809 0.0454272846071357 P2MIN 105 Y 105 N 0.805645229613987 0.0316936545169594 P2MIN 106 G 106 N 0.878927751371107 0.0314421153756289 P2MIN 107 L 107 N 0.794794307683008 0.0325354368098347 P2MIN 108 D 108 N 0.704623350473902 0.0187324878236533 P2MIN 109 L 109 N 0.582459154446885 0.0242874983399743 P2MIN 110 G 110 N 0.823810142444079 0.0721745573276296 P2MIN 111 E 111 N 0.603828572181699 0.0143038173107125 P2MIN 112 L 112 N 0.479759904900519 0.0277824567755847 P2MIN 113 E 113 N 0.50265317874045 0.0266808592305921 P2MIN 114 A 114 N 0.713668480403042 0.038120266912337 P2MIN 115 D 115 N 0.631372090657221 0.0159898097869747 P2MIN 116 A 116 N 0.673156161844894 0.0121714303889836 P2MIN 117 K 117 N 0.790226746562478 0.0271884849945073 P2MIN 118 L 118 N 0.779632176180647 0.033733524825065 P2MIN 119 K 119 N 0.83854737423011 0.0353000599772079 P2MIN 120 D 120 N 0.814231840903738 0.0344006036390301 P2MIN 121 L 121 N 0.858172172965277 0.0273272650263746 P2MIN 122 V 122 N 0.779559186794258 0.0200595239705431 P2MIN 123 L 123 N 0.820209268899602 0.0212886183953435 P2MIN 124 E 124 N 0.795780663437686 0.0177177691208868 P2MIN 125 H 125 N 0.838942766348383 0.0307588756386519 P2MIN 126 L 126 N 0.726195016484144 0.0285251668990973 P2MIN 127 G 127 N 0.852560101958725 0.0225533682728005 P2MIN 128 E 128 N 0.742854932375984 0.0154092557543224 P2MIN 129 T 129 N 0.678837483259759 0.0154557577655075 P2MIN 130 P 130 N None None P2MIN 131 V 131 N 0.767145022562739 0.0267901827150984 P2MIN 132 L 132 N 0.574652886036015 0.0249720188618218 P2MIN 133 G 133 N None None P2MIN 134 D 134 N 0.611274737100266 0.029140027729806 P2MIN 135 Y 135 N 0.801265721727057 0.0416582818098732 P2MIN 136 F 136 N 0.858531518085327 0.0363515559812086 P2MIN 137 E 137 N 0.815007802953215 0.037383014082588 P2MIN 138 W 138 N 0.897625495939274 0.0316982099023959 P2MIN 139 H 139 N 0.834789375373238 0.0373039754233336 P2MIN 140 G 140 N 0.761348745098345 0.0280925259245115 P2MIN 141 L 141 N 0.873544095891908 0.0279173133791301 P2MIN 142 Q 142 N 0.780209587776587 0.0651502367564628 P2MIN 143 W 143 N 0.786951025064184 0.0406724862692831 P2MIN 144 V 144 N 0.730590998435939 0.0620091053251077 P2MIN 145 V 145 N 0.889306642238701 0.0503964570588444 P2MIN 146 A 146 N 0.675415943392078 0.0807613822416673 P2MIN 147 D 147 N 0.949220796806025 0.0604487107085494 P2MIN 148 V 148 N 0.815944550492101 0.0273673492505325 P2MIN 149 V 149 N 0.777604173019568 0.0287102476368078 P2MIN 150 D 150 N 0.779831247789081 0.0302065552562901 P2MIN 151 W 151 N 0.702221198986764 0.0293637615929777 P2MIN 152 K 152 N 0.707749147312239 0.0163736879929436 P2MIN 153 V 153 N 0.581460604090849 0.0177116297844014 P2MIN 154 T 154 N 0.714565399779653 0.0226085656725129 P2MIN 155 K 155 N 0.83428161401708 0.0422201491992688 P2MIN 156 I 156 N 0.759667917570856 0.0458125279968137 P2MIN 157 G 157 N None None P2MIN 158 L 158 N None None P2MIN 159 R 159 N 0.724232519161341 0.0682755823014274 P2MIN 160 E 160 N 0.64047941151783 0.0349042730828159 P2MIN 161 N 161 N 0.779019225210413 0.090697416191589 P2MIN 162 L 162 N 0.652352819356143 0.0543692311984304 P2MIN 163 Y 163 N 0.532206769739063 0.0306320691741613 P2MIN 164 F 164 N 0.718294137916916 0.0706116834383932 P2MIN 165 Q 165 N 0.335931138309345 0.0213769132094371"