Sf_category,Sf_framecode,Entry_ID,Sf_ID,ID,Name,Data_file_name,Sample_condition_list_ID,Sample_condition_list_label,Spectrometer_frequency_1H,T1_coherence_type,T1_val_units,Details,Text_data_format,Text_data theoretical_heteronucl_T1_relaxation,Theoretical_heteronucl_800_R1_15NH_15NH2_13CH_13CH2_13CH3,19704,110517,1,,,1,sample_conditions_1,800153761,Sz,s-1,calculated from ten 200 ps long MD trajectories using the AMBER ff99SBnmr1ILDN force field,, theoretical_heteronucl_T1_relaxation,Theoretical_heteronucl_800_R1_15NH_15NH2_13CH_13CH2_13CH3_2,19704,110518,2,,,1,sample_conditions_1,800153761,Sz,s-1,calculated from ten 200 ps long MD trajectories using the CHARMM36 force field,, theoretical_heteronucl_T1_relaxation,theoretical_heteronucl_T1_relaxation_1_600R1,50166,213331,1,600R1,,1,sample_conditions_1_P2MIN_15N_labelled,600,Iz,s-1,,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" theoretical_heteronucl_T1_relaxation,theoretical_heteronucl_T1_relaxation_3_700R1,50166,213332,2,700R1,,1,sample_conditions_1_P2MIN_15N_labelled,700,NH,s-1,,text,"# Parameter description: Either the R1 or R2 relaxation rate. # # 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 1.72379665690577 0.0678186919958034 P2MIN 4 E 4 N 1.75784518352748 0.0578055267082246 P2MIN 5 W 5 N 1.25542680598887 0.100598474620173 P2MIN 6 E 6 N 1.1797337829721 0.103820215615692 P2MIN 7 L 7 N 1.23636909430616 0.176525181338113 P2MIN 8 F 8 N 1.18078525517698 0.138261340488437 P2MIN 9 I 9 N 1.1680882158087 0.299131191358913 P2MIN 10 Y 10 N 1.15516761826175 0.166103978836533 P2MIN 11 K 11 N None None P2MIN 12 L 12 N 1.12782467246852 0.110653933782394 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 1.14291514889226 0.132665131674771 P2MIN 20 G 20 N 1.20972984163743 0.313323006851242 P2MIN 21 E 21 N 1.24042433075712 0.0833613549698736 P2MIN 22 P 22 N None None P2MIN 23 L 23 N 1.21675800590061 0.108763320840247 P2MIN 24 R 24 N 1.34791325061401 0.134790526701486 P2MIN 25 N 25 N 1.30035092764686 0.115265248227593 P2MIN 26 L 26 N 1.1004413213249 0.0737559022890364 P2MIN 27 F 27 N 1.04562611404412 0.131232532410849 P2MIN 28 M 28 N 1.10316755267494 0.112928607110865 P2MIN 29 P 29 N None None P2MIN 30 E 30 N 1.19409133722951 0.0802097196126518 P2MIN 31 G 31 N 1.34956239709634 0.110446092499657 P2MIN 32 T 32 N 1.30625956121433 0.0855920278324925 P2MIN 33 R 33 N 1.21514767856843 0.10305429302381 P2MIN 34 I 34 N 1.22281852948973 0.105625049962571 P2MIN 35 A 35 N 1.2094819144032 0.198824275170229 P2MIN 36 A 36 N 1.080167957715 0.0943967599290602 P2MIN 37 V 37 N 1.16248076300361 0.220654938196654 P2MIN 38 F 38 N 1.0761283396421 0.164447929238815 P2MIN 39 R 39 N 1.11370486958634 0.143331711411953 P2MIN 40 D 40 N 1.27787959190181 0.174892619124726 P2MIN 41 N 41 N 1.07919220593459 0.213765794641998 P2MIN 42 Q 42 N 1.0380363747273 0.093658488003981 P2MIN 43 L 43 N 1.08003056818496 0.0911288408828822 P2MIN 44 L 44 N 1.23044941793552 0.248917879144203 P2MIN 45 H 45 N 1.34778406634906 0.116506125346471 P2MIN 46 P 46 N None None P2MIN 47 S 47 N 1.44534257134564 0.155469224556886 P2MIN 48 G 48 N None None P2MIN 49 S 49 N 1.34893755369419 0.133053959621276 P2MIN 50 T 50 N 1.43553266993591 0.0789453740879717 P2MIN 51 E 51 N 1.21707861769707 0.0938283910345766 P2MIN 52 L 52 N 1.16082503209617 0.26008746657273 P2MIN 53 C 53 N 1.10990552241022 0.123521827172222 P2MIN 54 E 54 N 1.12525897294745 0.115970146148777 P2MIN 55 G 55 N 1.21158214192857 0.123579792936634 P2MIN 56 D 56 N 1.16505224184426 0.0589232143260131 P2MIN 57 T 57 N 1.12694464500973 0.118129002028914 P2MIN 58 L 58 N 1.07365278309592 0.107147281676725 P2MIN 59 C 59 N 1.18765458902123 0.0984381129828202 P2MIN 60 V 60 N 1.16163658863446 0.125020203569216 P2MIN 61 M 61 N 1.20950800680486 0.159587710126797 P2MIN 62 A 62 N 1.19084592506596 0.141896811682065 P2MIN 63 Q 63 N 1.16952323440563 0.119634892715053 P2MIN 64 E 64 N 1.12981453911647 0.0800218664737225 P2MIN 65 R 65 N 1.17027938898689 0.0643127669397958 P2MIN 66 D 66 N 1.14345487058188 0.0640598466513143 P2MIN 67 L 67 N 1.22080810019912 0.0638914010916748 P2MIN 68 E 68 N 1.32553472051983 0.0770459639694194 P2MIN 69 S 69 N 1.21639740441734 0.0609810190125633 P2MIN 70 L 70 N 1.21372811461899 0.0799056822167699 P2MIN 71 S 71 N 1.32239757276982 0.0759632929536489 P2MIN 72 R 72 N 1.15197871765043 0.405139424958464 P2MIN 73 L 73 N 1.17739206465182 0.055839010381735 P2MIN 74 F 74 N 1.20847782690377 0.369993500803556 P2MIN 75 S 75 N None None P2MIN 76 E 76 N None None P2MIN 77 A 77 N 1.29624362463423 0.106475317867841 P2MIN 78 P 78 N None None P2MIN 79 E 79 N None None P2MIN 80 K 80 N 1.18093802455535 0.15260590836645 P2MIN 81 A 81 N 1.20593074324747 0.253791201413961 P2MIN 82 S 82 N 1.47362503105446 0.151580237123164 P2MIN 83 L 83 N None None P2MIN 84 A 84 N 1.35675227721526 0.234538121252688 P2MIN 85 R 85 N 1.29156001381724 0.204082197393819 P2MIN 86 F 86 N 1.20132896342508 0.368292828149491 P2MIN 87 F 87 N 1.06869561862354 0.80125837704731 P2MIN 88 G 88 N None None P2MIN 89 D 89 N 1.21192679467269 0.282447449755555 P2MIN 90 F 90 N 1.25658197970521 0.435875817375067 P2MIN 91 F 91 N 1.11014634093141 0.185567724756088 P2MIN 92 L 92 N 1.23935741207953 0.461740193320152 P2MIN 93 D 93 N 1.23763883273761 0.219662659187598 P2MIN 94 I 94 N 1.18955298095155 0.102327831457411 P2MIN 95 E 95 N 1.20746182478817 0.0538468881884052 P2MIN 96 A 96 N 1.08361656052711 0.0354565459098403 P2MIN 97 K 97 N 1.22343224686768 0.0613256994054382 P2MIN 98 L 98 N 1.21573272491633 0.079320371398718 P2MIN 99 Q 99 N 1.13834360997174 0.153177998068453 P2MIN 100 D 100 N 1.23722628137028 0.0450889840042717 P2MIN 101 V 101 N 1.14943089023054 0.0483453270973426 P2MIN 102 A 102 N 1.19853703892588 0.0855721069948399 P2MIN 103 L 103 N 1.16046235600358 0.0486831449904471 P2MIN 104 L 104 N 1.16135463492754 0.116115889080265 P2MIN 105 Y 105 N 1.14366239805555 0.0746508043974548 P2MIN 106 G 106 N 1.11157786867614 0.0685393655840966 P2MIN 107 L 107 N 1.16048977145964 0.0937239329336534 P2MIN 108 D 108 N 1.16521773853239 0.0513396644981346 P2MIN 109 L 109 N 1.04922364662923 0.0561462630327371 P2MIN 110 G 110 N 1.14917484592907 0.151081823332791 P2MIN 111 E 111 N 1.25367741639291 0.0350528607215173 P2MIN 112 L 112 N 1.01212652829014 0.0776033875939876 P2MIN 113 E 113 N 1.02066105874401 0.0681720856651831 P2MIN 114 A 114 N 1.40717856595038 0.20270800458558 P2MIN 115 D 115 N 1.21256823482418 0.0379572940911867 P2MIN 116 A 116 N 1.2252630613366 0.0282096097908948 P2MIN 117 K 117 N 1.16187353698074 0.0669290883672026 P2MIN 118 L 118 N 1.1917761249534 0.122789167406653 P2MIN 119 K 119 N 1.22774055761876 0.121856793388826 P2MIN 120 D 120 N 1.23345860252852 0.108197427866295 P2MIN 121 L 121 N 1.21881221565273 0.0540902253069944 P2MIN 122 V 122 N 1.18957713636479 0.0585661171854765 P2MIN 123 L 123 N 1.14990109704593 0.0432969643021532 P2MIN 124 E 124 N 1.23639130677021 0.0493250449018741 P2MIN 125 H 125 N 1.21378389782636 0.0646049351698835 P2MIN 126 L 126 N 1.10088354398298 0.0715399419050864 P2MIN 127 G 127 N 1.17880756149149 0.0447486843889136 P2MIN 128 E 128 N 1.20602682017685 0.0332511017372294 P2MIN 129 T 129 N 1.23171694203044 0.0320827720808247 P2MIN 130 P 130 N None None P2MIN 131 V 131 N 1.15008009991194 0.0676368468196705 P2MIN 132 L 132 N 1.18037553861612 0.0821090332325644 P2MIN 133 G 133 N None None P2MIN 134 D 134 N 1.26646216361148 0.100595162538697 P2MIN 135 Y 135 N 1.15449080942609 0.157849102060833 P2MIN 136 F 136 N 1.2457930482925 0.0788624845030073 P2MIN 137 E 137 N 1.1822520755802 0.0764584168233822 P2MIN 138 W 138 N 1.20642284895685 0.0835072608978827 P2MIN 139 H 139 N 1.50582750341684 0.177056017927335 P2MIN 140 G 140 N 1.29053403801839 0.0686247864669963 P2MIN 141 L 141 N 1.14563614143059 0.0690755142626868 P2MIN 142 Q 142 N 1.15845069678528 0.232593715023829 P2MIN 143 W 143 N 1.18757111956745 0.102042344286502 P2MIN 144 V 144 N 1.21440642569538 0.253938383036662 P2MIN 145 V 145 N 1.05417904086085 0.138371772019924 P2MIN 146 A 146 N 1.06952566176023 0.31606449143892 P2MIN 147 D 147 N 1.10909117316832 0.123875455377033 P2MIN 148 V 148 N 1.13812666606635 0.0560208493807698 P2MIN 149 V 149 N 1.12783699055443 0.058990925856134 P2MIN 150 D 150 N 1.35103749740099 0.0881807829914158 P2MIN 151 W 151 N 1.21147617918832 0.0982746961186928 P2MIN 152 K 152 N 1.19303706404967 0.0376770464787775 P2MIN 153 V 153 N 1.14236015434681 0.0520742498461331 P2MIN 154 T 154 N 1.24984310595531 0.095465960250492 P2MIN 155 K 155 N 1.09137089770167 0.0795624290097974 P2MIN 156 I 156 N 1.04771194543821 0.125291182839218 P2MIN 157 G 157 N None None P2MIN 158 L 158 N None None P2MIN 159 R 159 N 1.16599778554206 0.32231427680787 P2MIN 160 E 160 N 1.24112146778301 0.181951286169444 P2MIN 161 N 161 N 1.208077454095 0.38494896543922 P2MIN 162 L 162 N 1.27442182506769 0.164444243151462 P2MIN 163 Y 163 N 1.39299656462401 0.115532964373339 P2MIN 164 F 164 N 1.15732787265763 0.330571855169631 P2MIN 165 Q 165 N 1.3880936218666 0.0614197694310923"