REMARK 105 couplings selected (inclusive max). REMARK Molecular Alignment Simulation. REMARK Simulation parameters. DATA PALES_MODE DC DATA TENSOR_MODE SVD (Order Matrix Method) REMARK Order matrix. DATA SAUPE 1.5960e-04 -6.4310e-04 9.2933e-04 5.5581e-04 3.4811e-04 DATA IRREDUCIBLE REPRESENTATION (A0,A1R,A1I,A2R,A2I) 5.4458e+00 -1.5485e+01 9.6982e+00 -8.9583e+00 -2.5891e+01 DATA IRREDUCIBLE GENERAL_MAGNITUDE 4.6888e+01 REMARK Eigensystem & Euler angles for clockwise rotation about z, y', z''. DATA EIGENVALUES (Axx,Ayy,Azz) -1.2878e-04 -1.1204e-03 1.2492e-03 DATA EIGENVECTORS DATA EIGENVECTORS XAXIS -1.0240e-01 -5.3253e-01 8.4019e-01 DATA EIGENVECTORS YAXIS 8.3093e-01 -5.1014e-01 -2.2207e-01 DATA EIGENVECTORS ZAXIS 5.4687e-01 6.7540e-01 4.9474e-01 DATA Q_EULER_SOLUTIONS ALPHA BETA GAMMA DATA Q_EULER_ANGLES 1 345.19 60.35 129.00 DATA Q_EULER_ANGLES 2 165.19 60.35 129.00 DATA Q_EULER_ANGLES 3 194.81 119.65 309.00 DATA Q_EULER_ANGLES 4 14.81 119.65 309.00 REMARK Euler angles (psi/theta/phi) for rotation about x, y, z. DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 53.78 -33.15 -82.97 DATA EULER_ANGLES 233.78 213.15 97.03 DATA Da 6.246098e-04 DATA Dr 3.305554e-04 REMARK Dipolar couplings. DATA N 105 DATA RMS 1.160 DATA Chi2 141.251 DATA CORR R 0.994 DATA CORNILESCU Q 0.108 DATA REGRESSION OFFSET -0.123 +/- 0.115 [Hz] DATA REGRESSION SLOPE 0.990 +/- 0.011 [Hz] DATA REGRESSION BAX SLOPE 0.996 +/- 0.008 [Hz] VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J DI D_OBS D D_DIFF DD W FORMAT %4d %4s %4s %4d %4s %4s %9.2f %9.3f %9.3f %9.3f %.2f %.2f 2 ALA N 2 ALA HN -21523.10 2.8000 3.0060 -0.2060 1.0000 1.00 3 THR N 3 THR HN -21523.10 5.8000 5.8414 -0.0414 1.0000 1.00 4 SER N 4 SER HN -21523.10 2.2000 1.5650 0.6350 1.0000 1.00 5 GLY N 5 GLY HN -21523.10 1.2000 1.2701 -0.0701 1.0000 1.00 6 PHE N 6 PHE HN -21523.10 -15.9000 -15.8526 -0.0474 1.0000 1.00 7 LYS N 7 LYS HN -21523.10 -17.2000 -17.4736 0.2736 1.0000 1.00 8 HIS N 8 HIS HN -21523.10 0.5000 0.7951 -0.2951 1.0000 1.00 9 LEU N 9 LEU HN -21523.10 0.9000 0.5619 0.3381 1.0000 1.00 10 VAL N 10 VAL HN -21523.10 4.4000 4.6973 -0.2973 1.0000 1.00 11 VAL N 11 VAL HN -21523.10 11.6000 12.1241 -0.5241 1.0000 1.00 12 VAL N 12 VAL HN -21523.10 11.3000 12.0344 -0.7344 1.0000 1.00 13 LYS N 13 LYS HN -21523.10 20.4000 21.6376 -1.2376 1.0000 1.00 14 PHE N 14 PHE HN -21523.10 24.1000 22.3752 1.7248 1.0000 1.00 15 LYS N 15 LYS HN -21523.10 12.3000 12.0474 0.2526 1.0000 1.00 16 GLU N 16 GLU HN -21523.10 -4.1000 -1.7959 -2.3041 1.0000 1.00 17 ASP N 17 ASP HN -21523.10 8.6000 7.8735 0.7265 1.0000 1.00 18 THR N 18 THR HN -21523.10 -13.6000 -13.5731 -0.0269 1.0000 1.00 19 LYS N 19 LYS HN -21523.10 11.2000 12.3290 -1.1290 1.0000 1.00 20 VAL N 20 VAL HN -21523.10 14.6000 14.6931 -0.0931 1.0000 1.00 21 ASP N 21 ASP HN -21523.10 9.6000 9.5061 0.0939 1.0000 1.00 22 GLU N 22 GLU HN -21523.10 3.1000 3.3560 -0.2560 1.0000 1.00 23 ILE N 23 ILE HN -21523.10 15.2000 13.5451 1.6549 1.0000 1.00 24 LEU N 24 LEU HN -21523.10 16.7000 15.0590 1.6410 1.0000 1.00 25 LYS N 25 LYS HN -21523.10 0.0000 0.8276 -0.8276 1.0000 1.00 26 GLY N 26 GLY HN -21523.10 7.4000 7.4743 -0.0743 1.0000 1.00 27 LEU N 27 LEU HN -21523.10 8.6000 10.9166 -2.3166 1.0000 1.00 28 GLU N 28 GLU HN -21523.10 7.5000 7.3211 0.1789 1.0000 1.00 29 ASN N 29 ASN HN -21523.10 3.4000 3.3426 0.0574 1.0000 1.00 30 LEU N 30 LEU HN -21523.10 9.6000 11.2019 -1.6019 1.0000 1.00 31 VAL N 31 VAL HN -21523.10 16.4000 14.7696 1.6304 1.0000 1.00 32 SER N 32 SER HN -21523.10 -0.2000 -3.7434 3.5434 1.0000 1.00 33 GLN N 33 GLN HN -21523.10 0.4000 1.8790 -1.4790 1.0000 1.00 34 ILE N 34 ILE HN -21523.10 1.1000 1.5530 -0.4530 1.0000 1.00 35 ASP N 35 ASP HN -21523.10 1.7000 1.5032 0.1968 1.0000 1.00 36 THR N 36 THR HN -21523.10 -6.3000 -4.1729 -2.1271 1.0000 1.00 37 VAL N 37 VAL HN -21523.10 -20.1000 -21.1569 1.0569 1.0000 1.00 38 LYS N 38 LYS HN -21523.10 -11.8000 -11.8131 0.0131 1.0000 1.00 39 SER N 39 SER HN -21523.10 6.1000 5.7865 0.3135 1.0000 1.00 40 PHE N 40 PHE HN -21523.10 3.2000 2.4534 0.7466 1.0000 1.00 41 GLU N 41 GLU HN -21523.10 7.6000 5.1959 2.4041 1.0000 1.00 42 TRP N 42 TRP HN -21523.10 -5.7000 -5.0305 -0.6695 1.0000 1.00 43 GLY N 43 GLY HN -21523.10 12.3000 10.6617 1.6383 1.0000 1.00 44 GLU N 44 GLU HN -21523.10 9.3000 9.7081 -0.4081 1.0000 1.00 45 ASP N 45 ASP HN -21523.10 13.3000 10.0537 3.2463 1.0000 1.00 46 LYS N 46 LYS HN -21523.10 -0.4000 -0.9596 0.5596 1.0000 1.00 47 GLU N 47 GLU HN -21523.10 10.1000 6.1523 3.9477 1.0000 1.00 48 SER N 48 SER HN -21523.10 4.1000 4.0471 0.0529 1.0000 1.00 49 HIS N 49 HIS HN -21523.10 -8.2000 -8.3987 0.1987 1.0000 1.00 50 ASP N 50 ASP HN -21523.10 15.1000 15.8701 -0.7701 1.0000 1.00 52 LEU N 52 LEU HN -21523.10 6.3000 7.4062 -1.1062 1.0000 1.00 53 ARG N 53 ARG HN -21523.10 17.7000 17.5039 0.1961 1.0000 1.00 54 GLN N 54 GLN HN -21523.10 1.2000 2.2637 -1.0637 1.0000 1.00 55 GLY N 55 GLY HN -21523.10 13.9000 13.1863 0.7137 1.0000 1.00 56 PHE N 56 PHE HN -21523.10 -22.6000 -21.1656 -1.4344 1.0000 1.00 57 THR N 57 THR HN -21523.10 8.4000 9.2486 -0.8486 1.0000 1.00 58 HIS N 58 HIS HN -21523.10 7.7000 7.6129 0.0871 1.0000 1.00 59 ALA N 59 ALA HN -21523.10 11.0000 10.5184 0.4816 1.0000 1.00 60 PHE N 60 PHE HN -21523.10 1.6000 2.6866 -1.0866 1.0000 1.00 61 SER N 61 SER HN -21523.10 4.4000 4.2113 0.1887 1.0000 1.00 63 THR N 63 THR HN -21523.10 -7.9000 -7.9246 0.0246 1.0000 1.00 64 PHE N 64 PHE HN -21523.10 -15.9000 -16.8147 0.9147 1.0000 1.00 65 GLU N 65 GLU HN -21523.10 -17.6000 -18.6991 1.0991 1.0000 1.00 66 ASN N 66 ASN HN -21523.10 -20.7000 -21.9353 1.2353 1.0000 1.00 67 LYS N 67 LYS HN -21523.10 -17.2000 -17.5524 0.3524 1.0000 1.00 68 ASP N 68 ASP HN -21523.10 -14.7000 -14.7914 0.0914 1.0000 1.00 69 GLY N 69 GLY HN -21523.10 -17.0000 -17.4741 0.4741 1.0000 1.00 70 TYR N 70 TYR HN -21523.10 -20.7000 -20.8498 0.1498 1.0000 1.00 71 VAL N 71 VAL HN -21523.10 -14.7000 -15.0729 0.3729 1.0000 1.00 72 ALA N 72 ALA HN -21523.10 -14.7000 -13.5251 -1.1749 1.0000 1.00 73 PHE N 73 PHE HN -21523.10 -14.3000 -16.9155 2.6155 1.0000 1.00 74 THR N 74 THR HN -21523.10 -18.7000 -19.3671 0.6671 1.0000 1.00 75 SER N 75 SER HN -21523.10 -10.8000 -10.1752 -0.6248 1.0000 1.00 76 HIS N 76 HIS HN -21523.10 -1.0000 -1.5476 0.5476 1.0000 1.00 78 LEU N 78 LEU HN -21523.10 -4.4000 -2.9427 -1.4573 1.0000 1.00 79 HIS N 79 HIS HN -21523.10 16.0000 15.3417 0.6583 1.0000 1.00 80 VAL N 80 VAL HN -21523.10 6.0000 6.0854 -0.0854 1.0000 1.00 81 GLU N 81 GLU HN -21523.10 5.3000 4.2262 1.0738 1.0000 1.00 82 PHE N 82 PHE HN -21523.10 4.5000 4.2045 0.2955 1.0000 1.00 83 SER N 83 SER HN -21523.10 13.9000 14.1840 -0.2840 1.0000 1.00 84 ALA N 84 ALA HN -21523.10 3.6000 3.5121 0.0879 1.0000 1.00 85 ALA N 85 ALA HN -21523.10 2.9000 1.5237 1.3763 1.0000 1.00 86 PHE N 86 PHE HN -21523.10 10.4000 13.0221 -2.6221 1.0000 1.00 87 THR N 87 THR HN -21523.10 12.0000 12.8484 -0.8484 1.0000 1.00 88 ALA N 88 ALA HN -21523.10 23.5000 19.6391 3.8609 1.0000 1.00 89 VAL N 89 VAL HN -21523.10 6.5000 6.4052 0.0948 1.0000 1.00 90 ILE N 90 ILE HN -21523.10 20.3000 20.3121 -0.0121 1.0000 1.00 91 ASP N 91 ASP HN -21523.10 1.9000 2.3136 -0.4136 1.0000 1.00 92 LYS N 92 LYS HN -21523.10 3.5000 4.5644 -1.0644 1.0000 1.00 93 ILE N 93 ILE HN -21523.10 4.5000 4.4010 0.0990 1.0000 1.00 94 VAL N 94 VAL HN -21523.10 4.0000 3.7277 0.2723 1.0000 1.00 95 LEU N 95 LEU HN -21523.10 2.1000 2.2072 -0.1072 1.0000 1.00 96 LEU N 96 LEU HN -21523.10 3.1000 2.5991 0.5009 1.0000 1.00 97 ASP N 97 ASP HN -21523.10 0.3000 0.3372 -0.0372 1.0000 1.00 98 PHE N 98 PHE HN -21523.10 -3.2000 -3.5765 0.3765 1.0000 1.00 100 VAL N 100 VAL HN -21523.10 -8.1000 -8.3820 0.2820 1.0000 1.00 101 ALA N 101 ALA HN -21523.10 3.6000 3.4964 0.1036 1.0000 1.00 102 ALA N 102 ALA HN -21523.10 1.5000 2.0764 -0.5764 1.0000 1.00 103 VAL N 103 VAL HN -21523.10 -0.5000 -1.6809 1.1809 1.0000 1.00 104 LYS N 104 LYS HN -21523.10 -4.0000 -4.8072 0.8072 1.0000 1.00 105 SER N 105 SER HN -21523.10 -3.1000 -2.9945 -0.1055 1.0000 1.00 106 SER N 106 SER HN -21523.10 -1.2000 -1.3344 0.1344 1.0000 1.00 107 VAL N 107 VAL HN -21523.10 3.8000 4.1615 -0.3615 1.0000 1.00 108 VAL N 108 VAL HN -21523.10 3.7000 3.8401 -0.1401 1.0000 1.00 109 ALA N 109 ALA HN -21523.10 3.3000 3.8436 -0.5436 1.0000 1.00 110 THR N 110 THR HN -21523.10 3.2000 2.9726 0.2274 1.0000 1.00