REMARK Molecular Alignment Simulation. REMARK Simulation parameters. DATA PALES_MODE DA_ML DATA PALES DA LOW_GRID -9.136 DATA PALES DA HIGH_GRID -8.374 DATA PALES DA INCREMENT 0.050 DATA PALES R LOW_GRID 0.050 DATA PALES R HIGH_GRID 0.650 DATA PALES R INCREMENT 0.050 REMARK Solving the linear equation system. DATA EQ Da -10.092 DATA EQ R 0.114 REMARK Maximum Likelihood determination. DATA ML Da -8.974 DATA ML Da Err 0.300 DATA ML R 0.100 DATA ML R Err 0.050 REMARK Dipolar couplings. DATA N 200 DATA RMS 4.795 DATA Chi2 4599.081 DATA CORR R 0.000 DATA Q SAUPE 0.000 DATA REGRESSION OFFSET 0.000 +/- 0.000 [Hz] DATA REGRESSION SLOPE 0.000 +/- 0.000 [Hz] DATA REGRESSION BAX SLOPE nan0x7ffffe00 +/- nan0x7ffffe00 [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 GLN N 2 GLN HN 0.00 -8.1700 0.0000 -8.1700 0.0000 1.00 3 ILE N 3 ILE HN 0.00 8.2710 0.0000 8.2710 0.0000 1.00 4 PHE N 4 PHE HN 0.00 10.4890 0.0000 10.4890 0.0000 1.00 5 VAL N 5 VAL HN 0.00 9.8710 0.0000 9.8710 0.0000 1.00 6 LYS N 6 LYS HN 0.00 9.1520 0.0000 9.1520 0.0000 1.00 7 THR N 7 THR HN 0.00 3.7000 0.0000 3.7000 0.0000 1.00 8 LEU N 8 LEU HN 0.00 6.4610 0.0000 6.4610 0.0000 1.00 10 GLY N 10 GLY HN 0.00 7.6340 0.0000 7.6340 0.0000 1.00 11 LYS N 11 LYS HN 0.00 -7.5280 0.0000 -7.5280 0.0000 1.00 12 THR N 12 THR HN 0.00 7.3780 0.0000 7.3780 0.0000 1.00 13 ILE N 13 ILE HN 0.00 6.9470 0.0000 6.9470 0.0000 1.00 14 THR N 14 THR HN 0.00 9.7130 0.0000 9.7130 0.0000 1.00 15 LEU N 15 LEU HN 0.00 9.8510 0.0000 9.8510 0.0000 1.00 16 GLU N 16 GLU HN 0.00 1.9090 0.0000 1.9090 0.0000 1.00 17 VAL N 17 VAL HN 0.00 0.0410 0.0000 0.0410 0.0000 1.00 18 GLU N 18 GLU HN 0.00 -10.5130 0.0000 -10.5130 0.0000 1.00 20 SER N 20 SER HN 0.00 -4.0710 0.0000 -4.0710 0.0000 1.00 21 ASP N 21 ASP HN 0.00 2.1190 0.0000 2.1190 0.0000 1.00 22 THR N 22 THR HN 0.00 11.8140 0.0000 11.8140 0.0000 1.00 23 ILE N 23 ILE HN 0.00 9.0980 0.0000 9.0980 0.0000 1.00 25 ASN N 25 ASN HN 0.00 2.9480 0.0000 2.9480 0.0000 1.00 26 VAL N 26 VAL HN 0.00 8.8920 0.0000 8.8920 0.0000 1.00 27 LYS N 27 LYS HN 0.00 8.2230 0.0000 8.2230 0.0000 1.00 28 ALA N 28 ALA HN 0.00 1.5020 0.0000 1.5020 0.0000 1.00 29 LYS N 29 LYS HN 0.00 7.1760 0.0000 7.1760 0.0000 1.00 30 ILE N 30 ILE HN 0.00 8.7090 0.0000 8.7090 0.0000 1.00 31 GLN N 31 GLN HN 0.00 4.2840 0.0000 4.2840 0.0000 1.00 32 ASP N 32 ASP HN 0.00 1.2650 0.0000 1.2650 0.0000 1.00 33 LYS N 33 LYS HN 0.00 8.2580 0.0000 8.2580 0.0000 1.00 34 GLU N 34 GLU HN 0.00 6.5250 0.0000 6.5250 0.0000 1.00 35 GLY N 35 GLY HN 0.00 -12.5030 0.0000 -12.5030 0.0000 1.00 36 ILE N 36 ILE HN 0.00 -13.8790 0.0000 -13.8790 0.0000 1.00 39 ASP N 39 ASP HN 0.00 10.7010 0.0000 10.7010 0.0000 1.00 40 GLN N 40 GLN HN 0.00 1.9400 0.0000 1.9400 0.0000 1.00 41 GLN N 41 GLN HN 0.00 7.8740 0.0000 7.8740 0.0000 1.00 42 ARG N 42 ARG HN 0.00 5.7190 0.0000 5.7190 0.0000 1.00 43 LEU N 43 LEU HN 0.00 7.6790 0.0000 7.6790 0.0000 1.00 44 ILE N 44 ILE HN 0.00 7.9790 0.0000 7.9790 0.0000 1.00 45 PHE N 45 PHE HN 0.00 4.2390 0.0000 4.2390 0.0000 1.00 46 ALA N 46 ALA HN 0.00 7.0520 0.0000 7.0520 0.0000 1.00 47 GLY N 47 GLY HN 0.00 9.0500 0.0000 9.0500 0.0000 1.00 48 LYS N 48 LYS HN 0.00 -10.8260 0.0000 -10.8260 0.0000 1.00 49 GLN N 49 GLN HN 0.00 3.5000 0.0000 3.5000 0.0000 1.00 50 LEU N 50 LEU HN 0.00 5.8570 0.0000 5.8570 0.0000 1.00 51 GLU N 51 GLU HN 0.00 -6.7880 0.0000 -6.7880 0.0000 1.00 52 ASP N 52 ASP HN 0.00 -16.9830 0.0000 -16.9830 0.0000 1.00 54 ARG N 54 ARG HN 0.00 -6.3010 0.0000 -6.3010 0.0000 1.00 55 THR N 55 THR HN 0.00 6.7610 0.0000 6.7610 0.0000 1.00 56 LEU N 56 LEU HN 0.00 11.0210 0.0000 11.0210 0.0000 1.00 57 SER N 57 SER HN 0.00 10.8550 0.0000 10.8550 0.0000 1.00 58 ASP N 58 ASP HN 0.00 7.8630 0.0000 7.8630 0.0000 1.00 59 TYR N 59 TYR HN 0.00 10.4030 0.0000 10.4030 0.0000 1.00 60 ASN N 60 ASN HN 0.00 7.3550 0.0000 7.3550 0.0000 1.00 61 ILE N 61 ILE HN 0.00 6.9110 0.0000 6.9110 0.0000 1.00 62 GLN N 62 GLN HN 0.00 2.5130 0.0000 2.5130 0.0000 1.00 63 LYS N 63 LYS HN 0.00 -11.0510 0.0000 -11.0510 0.0000 1.00 64 GLU N 64 GLU HN 0.00 10.7210 0.0000 10.7210 0.0000 1.00 65 SER N 65 SER HN 0.00 4.0260 0.0000 4.0260 0.0000 1.00 66 THR N 66 THR HN 0.00 11.3200 0.0000 11.3200 0.0000 1.00 67 LEU N 67 LEU HN 0.00 9.8460 0.0000 9.8460 0.0000 1.00 68 HIS N 68 HIS HN 0.00 8.7360 0.0000 8.7360 0.0000 1.00 69 LEU N 69 LEU HN 0.00 6.3480 0.0000 6.3480 0.0000 1.00 70 VAL N 70 VAL HN 0.00 4.5520 0.0000 4.5520 0.0000 1.00 71 LEU N 71 LEU HN 0.00 6.2280 0.0000 6.2280 0.0000 1.00 72 ARG N 72 ARG HN 0.00 3.3400 0.0000 3.3400 0.0000 1.00 73 LEU N 73 LEU HN 0.00 8.3300 0.0000 8.3300 0.0000 1.00 74 ARG N 74 ARG HN 0.00 5.4590 0.0000 5.4590 0.0000 1.00 75 GLY N 75 GLY HN 0.00 2.1140 0.0000 2.1140 0.0000 1.00 76 GLY N 76 GLY HN 0.00 1.1210 0.0000 1.1210 0.0000 1.00 1 MET C 2 GLN N 0.00 0.8160 0.0000 0.8160 0.0000 8.00 2 GLN C 3 ILE N 0.00 -2.1060 0.0000 -2.1060 0.0000 8.00 3 ILE C 4 PHE N 0.00 0.1420 0.0000 0.1420 0.0000 8.00 4 PHE C 5 VAL N 0.00 -0.7950 0.0000 -0.7950 0.0000 8.00 5 VAL C 6 LYS N 0.00 0.4800 0.0000 0.4800 0.0000 8.00 6 LYS C 7 THR N 0.00 -0.1060 0.0000 -0.1060 0.0000 8.00 7 THR C 8 LEU N 0.00 -2.0300 0.0000 -2.0300 0.0000 8.00 10 GLY C 11 LYS N 0.00 0.9630 0.0000 0.9630 0.0000 8.00 11 LYS C 12 THR N 0.00 -1.7630 0.0000 -1.7630 0.0000 8.00 12 THR C 13 ILE N 0.00 0.7320 0.0000 0.7320 0.0000 8.00 13 ILE C 14 THR N 0.00 -0.4770 0.0000 -0.4770 0.0000 8.00 14 THR C 15 LEU N 0.00 0.5330 0.0000 0.5330 0.0000 8.00 15 LEU C 16 GLU N 0.00 0.7560 0.0000 0.7560 0.0000 8.00 16 GLU C 17 VAL N 0.00 0.6970 0.0000 0.6970 0.0000 8.00 17 VAL C 18 GLU N 0.00 0.8100 0.0000 0.8100 0.0000 8.00 19 PRO C 20 SER N 0.00 1.0260 0.0000 1.0260 0.0000 8.00 20 SER C 21 ASP N 0.00 0.5220 0.0000 0.5220 0.0000 8.00 22 THR C 23 ILE N 0.00 -0.2580 0.0000 -0.2580 0.0000 8.00 24 GLU C 25 ASN N 0.00 -2.5230 0.0000 -2.5230 0.0000 8.00 25 ASN C 26 VAL N 0.00 1.1610 0.0000 1.1610 0.0000 8.00 26 VAL C 27 LYS N 0.00 -1.1460 0.0000 -1.1460 0.0000 8.00 27 LYS C 28 ALA N 0.00 0.2060 0.0000 0.2060 0.0000 8.00 28 ALA C 29 LYS N 0.00 -1.0230 0.0000 -1.0230 0.0000 8.00 29 LYS C 30 ILE N 0.00 0.1310 0.0000 0.1310 0.0000 8.00 30 ILE C 31 GLN N 0.00 0.5780 0.0000 0.5780 0.0000 8.00 31 GLN C 32 ASP N 0.00 -2.0140 0.0000 -2.0140 0.0000 8.00 32 ASP C 33 LYS N 0.00 1.1160 0.0000 1.1160 0.0000 8.00 33 LYS C 34 GLU N 0.00 -0.3980 0.0000 -0.3980 0.0000 8.00 34 GLU C 35 GLY N 0.00 0.8670 0.0000 0.8670 0.0000 8.00 35 GLY C 36 ILE N 0.00 0.9150 0.0000 0.9150 0.0000 8.00 38 PRO C 39 ASP N 0.00 -1.4250 0.0000 -1.4250 0.0000 8.00 39 ASP C 40 GLN N 0.00 0.7920 0.0000 0.7920 0.0000 8.00 40 GLN C 41 GLN N 0.00 -1.8950 0.0000 -1.8950 0.0000 8.00 41 GLN C 42 ARG N 0.00 1.1460 0.0000 1.1460 0.0000 8.00 42 ARG C 43 LEU N 0.00 -1.3910 0.0000 -1.3910 0.0000 8.00 43 LEU C 44 ILE N 0.00 0.7480 0.0000 0.7480 0.0000 8.00 44 ILE C 45 PHE N 0.00 0.1740 0.0000 0.1740 0.0000 8.00 45 PHE C 46 ALA N 0.00 0.8870 0.0000 0.8870 0.0000 8.00 46 ALA C 47 GLY N 0.00 -1.5670 0.0000 -1.5670 0.0000 8.00 47 GLY C 48 LYS N 0.00 -0.0120 0.0000 -0.0120 0.0000 8.00 48 LYS C 49 GLN N 0.00 -0.9700 0.0000 -0.9700 0.0000 8.00 49 GLN C 50 LEU N 0.00 0.7730 0.0000 0.7730 0.0000 8.00 50 LEU C 51 GLU N 0.00 0.3770 0.0000 0.3770 0.0000 8.00 51 GLU C 52 ASP N 0.00 -0.0890 0.0000 -0.0890 0.0000 8.00 53 GLY C 54 ARG N 0.00 0.9630 0.0000 0.9630 0.0000 8.00 54 ARG C 55 THR N 0.00 -1.9460 0.0000 -1.9460 0.0000 8.00 55 THR C 56 LEU N 0.00 0.3100 0.0000 0.3100 0.0000 8.00 56 LEU C 57 SER N 0.00 -0.7950 0.0000 -0.7950 0.0000 8.00 57 SER C 58 ASP N 0.00 -1.2120 0.0000 -1.2120 0.0000 8.00 58 ASP C 59 TYR N 0.00 0.6210 0.0000 0.6210 0.0000 8.00 59 TYR C 60 ASN N 0.00 -2.0170 0.0000 -2.0170 0.0000 8.00 60 ASN C 61 ILE N 0.00 0.6840 0.0000 0.6840 0.0000 8.00 61 ILE C 62 GLN N 0.00 0.4430 0.0000 0.4430 0.0000 8.00 62 GLN C 63 LYS N 0.00 -1.3730 0.0000 -1.3730 0.0000 8.00 63 LYS C 64 GLU N 0.00 -0.0360 0.0000 -0.0360 0.0000 8.00 64 GLU C 65 SER N 0.00 0.3010 0.0000 0.3010 0.0000 8.00 65 SER C 66 THR N 0.00 -0.6490 0.0000 -0.6490 0.0000 8.00 66 THR C 67 LEU N 0.00 0.3890 0.0000 0.3890 0.0000 8.00 67 LEU C 68 HIS N 0.00 -1.1880 0.0000 -1.1880 0.0000 8.00 68 HIS C 69 LEU N 0.00 0.2580 0.0000 0.2580 0.0000 8.00 69 LEU C 70 VAL N 0.00 -0.3750 0.0000 -0.3750 0.0000 8.00 70 VAL C 71 LEU N 0.00 -1.4260 0.0000 -1.4260 0.0000 8.00 71 LEU C 72 ARG N 0.00 0.6510 0.0000 0.6510 0.0000 8.00 72 ARG C 73 LEU N 0.00 -0.8170 0.0000 -0.8170 0.0000 8.00 73 LEU C 74 ARG N 0.00 0.3410 0.0000 0.3410 0.0000 8.00 74 ARG C 75 GLY N 0.00 -0.3860 0.0000 -0.3860 0.0000 8.00 75 GLY C 76 GLY N 0.00 -0.4950 0.0000 -0.4950 0.0000 8.00 1 MET C 1 MET CA 0.00 -2.4200 0.0000 -2.4200 0.0000 2.00 2 GLN C 2 GLN CA 0.00 0.6130 0.0000 0.6130 0.0000 2.00 3 ILE C 3 ILE CA 0.00 -1.0550 0.0000 -1.0550 0.0000 2.00 4 PHE C 4 PHE CA 0.00 -2.4730 0.0000 -2.4730 0.0000 2.00 5 VAL C 5 VAL CA 0.00 -0.2790 0.0000 -0.2790 0.0000 2.00 6 LYS C 6 LYS CA 0.00 -3.1340 0.0000 -3.1340 0.0000 2.00 7 THR C 7 THR CA 0.00 0.1640 0.0000 0.1640 0.0000 2.00 9 THR C 9 THR CA 0.00 -1.5940 0.0000 -1.5940 0.0000 2.00 10 GLY C 10 GLY CA 0.00 -0.8890 0.0000 -0.8890 0.0000 2.00 12 THR C 12 THR CA 0.00 1.5320 0.0000 1.5320 0.0000 2.00 13 ILE C 13 ILE CA 0.00 -2.6090 0.0000 -2.6090 0.0000 2.00 14 THR C 14 THR CA 0.00 1.7690 0.0000 1.7690 0.0000 2.00 15 LEU C 15 LEU CA 0.00 -3.1390 0.0000 -3.1390 0.0000 2.00 16 GLU C 16 GLU CA 0.00 1.0960 0.0000 1.0960 0.0000 2.00 17 VAL C 17 VAL CA 0.00 -2.1390 0.0000 -2.1390 0.0000 2.00 19 PRO C 19 PRO CA 0.00 0.5180 0.0000 0.5180 0.0000 2.00 20 SER C 20 SER CA 0.00 -2.1970 0.0000 -2.1970 0.0000 2.00 21 ASP C 21 ASP CA 0.00 -0.7300 0.0000 -0.7300 0.0000 2.00 22 THR C 22 THR CA 0.00 -0.5960 0.0000 -0.5960 0.0000 2.00 24 GLU C 24 GLU CA 0.00 0.7690 0.0000 0.7690 0.0000 2.00 25 ASN C 25 ASN CA 0.00 1.4140 0.0000 1.4140 0.0000 2.00 26 VAL C 26 VAL CA 0.00 -2.4600 0.0000 -2.4600 0.0000 2.00 27 LYS C 27 LYS CA 0.00 2.4920 0.0000 2.4920 0.0000 2.00 28 ALA C 28 ALA CA 0.00 0.4510 0.0000 0.4510 0.0000 2.00 29 LYS C 29 LYS CA 0.00 -0.2690 0.0000 -0.2690 0.0000 2.00 30 ILE C 30 ILE CA 0.00 -0.6950 0.0000 -0.6950 0.0000 2.00 31 GLN C 31 GLN CA 0.00 1.3610 0.0000 1.3610 0.0000 2.00 32 ASP C 32 ASP CA 0.00 1.2970 0.0000 1.2970 0.0000 2.00 33 LYS C 33 LYS CA 0.00 -2.4160 0.0000 -2.4160 0.0000 2.00 34 GLU C 34 GLU CA 0.00 -2.3540 0.0000 -2.3540 0.0000 2.00 35 GLY C 35 GLY CA 0.00 -0.2250 0.0000 -0.2250 0.0000 2.00 38 PRO C 38 PRO CA 0.00 0.5180 0.0000 0.5180 0.0000 2.00 39 ASP C 39 ASP CA 0.00 0.7140 0.0000 0.7140 0.0000 2.00 40 GLN C 40 GLN CA 0.00 -0.3730 0.0000 -0.3730 0.0000 2.00 42 ARG C 42 ARG CA 0.00 -1.9440 0.0000 -1.9440 0.0000 2.00 43 LEU C 43 LEU CA 0.00 2.2460 0.0000 2.2460 0.0000 2.00 45 PHE C 45 PHE CA 0.00 2.3400 0.0000 2.3400 0.0000 2.00 46 ALA C 46 ALA CA 0.00 -1.5730 0.0000 -1.5730 0.0000 2.00 47 GLY C 47 GLY CA 0.00 1.1650 0.0000 1.1650 0.0000 2.00 48 LYS C 48 LYS CA 0.00 1.9970 0.0000 1.9970 0.0000 2.00 49 GLN C 49 GLN CA 0.00 -0.7350 0.0000 -0.7350 0.0000 2.00 50 LEU C 50 LEU CA 0.00 0.6700 0.0000 0.6700 0.0000 2.00 51 GLU C 51 GLU CA 0.00 1.1650 0.0000 1.1650 0.0000 2.00 53 GLY C 53 GLY CA 0.00 -2.0130 0.0000 -2.0130 0.0000 2.00 55 THR C 55 THR CA 0.00 1.8720 0.0000 1.8720 0.0000 2.00 56 LEU C 56 LEU CA 0.00 -0.2300 0.0000 -0.2300 0.0000 2.00 57 SER C 57 SER CA 0.00 1.1120 0.0000 1.1120 0.0000 2.00 58 ASP C 58 ASP CA 0.00 1.1880 0.0000 1.1880 0.0000 2.00 59 TYR C 59 TYR CA 0.00 -0.9440 0.0000 -0.9440 0.0000 2.00 60 ASN C 60 ASN CA 0.00 1.5780 0.0000 1.5780 0.0000 2.00 61 ILE C 61 ILE CA 0.00 -2.4670 0.0000 -2.4670 0.0000 2.00 63 LYS C 63 LYS CA 0.00 0.7970 0.0000 0.7970 0.0000 2.00 64 GLU C 64 GLU CA 0.00 -0.9170 0.0000 -0.9170 0.0000 2.00 65 SER C 65 SER CA 0.00 -1.8810 0.0000 -1.8810 0.0000 2.00 66 THR C 66 THR CA 0.00 -1.1350 0.0000 -1.1350 0.0000 2.00 67 LEU C 67 LEU CA 0.00 -1.8680 0.0000 -1.8680 0.0000 2.00 68 HIS C 68 HIS CA 0.00 -0.1430 0.0000 -0.1430 0.0000 2.00 69 LEU C 69 LEU CA 0.00 -3.0680 0.0000 -3.0680 0.0000 2.00 70 VAL C 70 VAL CA 0.00 0.4000 0.0000 0.4000 0.0000 2.00 71 LEU C 71 LEU CA 0.00 -0.7500 0.0000 -0.7500 0.0000 2.00 72 ARG C 72 ARG CA 0.00 -1.4300 0.0000 -1.4300 0.0000 2.00 73 LEU C 73 LEU CA 0.00 -0.1200 0.0000 -0.1200 0.0000 2.00 74 ARG C 74 ARG CA 0.00 -0.2600 0.0000 -0.2600 0.0000 2.00 75 GLY C 75 GLY CA 0.00 0.1500 0.0000 0.1500 0.0000 2.00 9 THR N 9 THR HN 0.00 888.0000 0.0000 888.0000 0.0000 0.00 24 GLU N 24 GLU HN 0.00 888.0000 0.0000 888.0000 0.0000 0.00 53 GLY N 53 GLY HN 0.00 888.0000 0.0000 888.0000 0.0000 0.00 8 LEU C 9 THR N 0.00 888.0000 0.0000 888.0000 0.0000 0.00 9 THR C 10 GLY N 0.00 888.0000 0.0000 888.0000 0.0000 0.00 21 ASP C 22 THR N 0.00 888.0000 0.0000 888.0000 0.0000 0.00 23 ILE C 24 GLU N 0.00 888.0000 0.0000 888.0000 0.0000 0.00 52 ASP C 53 GLY N 0.00 888.0000 0.0000 888.0000 0.0000 0.00 8 LEU C 8 LEU CA 0.00 888.0000 0.0000 888.0000 0.0000 0.00 11 LYS C 11 LYS CA 0.00 888.0000 0.0000 888.0000 0.0000 0.00 23 ILE C 23 ILE CA 0.00 888.0000 0.0000 888.0000 0.0000 0.00 41 GLN C 41 GLN CA 0.00 888.0000 0.0000 888.0000 0.0000 0.00 44 ILE C 44 ILE CA 0.00 888.0000 0.0000 888.0000 0.0000 0.00 52 ASP C 52 ASP CA 0.00 888.0000 0.0000 888.0000 0.0000 0.00 54 ARG C 54 ARG CA 0.00 888.0000 0.0000 888.0000 0.0000 0.00 62 GLN C 62 GLN CA 0.00 888.0000 0.0000 888.0000 0.0000 0.00