#Created by magres2pNMRsim from Ss156noH2O_1Hopt_Citopt (2)_NMR.magres
#PDB label / selection file: Ss156noH2O_1Hopt_Citopt (2).pdb
#Site labels: 1H01 1H12 1H13 1H18 1H20 1H21 1H22 1H24 1H26 2H01 2H12 2H13 2H18 2H20 2H21 2H22 2H24 2H26 3H13 3H18 3H22 C1 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C2 C20 C21 C22 C23 C24 C25 C26 C27 C28 C3 C4 C5 C6 C7 C8 C9 H10 H11 H21 H22 H2N H31 H32 H3N H41 H42 H51 H51 H52 H5O H7 H7O H9O N1 N2 N3 N4 N5 N6 O1 O10 O11 O2 O3 O4 O5 O6 O7 O8 O9 S1
	nuclei 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 13C 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 1H 15N 15N 15N 15N 15N 15N 17O 17O 17O 17O 17O 17O 17O 17O 17O 17O 17O 33S
#1H01 at (14.329,8.751,4.416) A
	shift 1 -28.41p 4.374p 0.43 25.65 113.4 135.2
#1H12 at (16.13,11.689,-0.486) A
	shift 2 -26.81p -4.308p 0.5707 15.99 80.76 -70.93
#1H13 at (16.252,12.053,-2.983) A
	shift 3 -28.88p -6.551p 0.3412 -149.5 52.44 -122.9
#1H18 at (10.291,4.85,-3.757) A
	shift 4 -27.49p -5.016p 0.4944 36.5 36.4 -61.5
#1H20 at (9.47,6.338,1.957) A
	shift 5 -28.07p 2.927p 0.9817 22.94 56.26 -108.3
#1H21 at (7.239,5.956,-0.105) A
	shift 6 -29.35p 5.36p 0.8965 -164 63.49 -67.94
#1H22 at (5.809,6.984,1.672) A
	shift 7 -29.06p -6.527p 0.5406 165.2 84.3 90.24
#1H24 at (3.794,2.422,-3.714) A
	shift 8 -28.53p -4.255p 0.4741 161.2 69.87 136
#1H26 at (5.259,2.866,-1.676) A
	shift 9 -27.85p -3.913p 0.9163 161.4 53.54 -73.7
#2H01 at (12.839,8.24,5.298) A
	shift 10 -26.59p -5.453p 0.4082 27.46 119.8 128.9
#2H12 at (14.794,12.774,-1.041) A
	shift 11 -26.05p -5.562p 0.9382 -6.047 57.55 87.09
#2H13 at (15.876,10.358,-2.602) A
	shift 12 -29.4p -5.609p 0.1792 146.7 115.8 -120.9
#2H18 at (11.871,5.697,-3.872) A
	shift 13 -25.42p 7.38p 0.9482 -19.02 120.7 -151
#2H20 at (8.917,4.801,1.272) A
	shift 14 -28.27p -4.577p 0.4891 -70.66 78.31 -126.1
#2H21 at (7.844,7.532,0.384) A
	shift 15 -29.69p -3.417p 0.8344 -170.3 107.6 81.69
#2H22 at (7.201,7.024,2.791) A
	shift 16 -29.71p -5.348p 0.3588 -8.327 28.4 80.77
#2H24 at (4.487,0.764,-3.735) A
	shift 17 -27.96p -3.474p 0.6523 -161.1 65.02 131.8
#2H26 at (5.969,1.242,-1.793) A
	shift 18 -28.76p 2.539p 0.9553 -26.11 99.53 -146.3
#3H13 at (14.6,11.475,-3.164) A
	shift 19 -28.45p -6.125p 0.5933 -2.435 49.49 100.8
#3H18 at (11.773,4.091,-3.082) A
	shift 20 -26.86p -4.453p 0.853 105.5 70.53 91.23
#3H22 at (6.532,5.467,2.256) A
	shift 21 -29.94p -4.349p 0.2763 -133.9 59.76 -95.63
#C1 at (13.782,8.789,5.377) A
	shift 22 -127p -25.66p 0.4379 101.3 77.04 -65.92
#C10 at (14.186,11.891,1.523) A
	shift 23 -58.55p -110.3p 0.589 -36.14 71.65 -75.43
#C11 at (13.679,11.933,2.814) A
	shift 24 -38.78p -125p 0.5914 -33.77 72.72 -126
#C12 at (15.228,11.767,-1.118) A
	shift 25 -102p -48.55p 0.1413 -138.1 69.64 -114.5
#C13 at (15.499,11.386,-2.542) A
	shift 26 -157.7p 12.94p 0.9581 -24.76 83.28 -144.1
#C14 at (12.449,8.726,0.242) A
	shift 27 -18.79p -78.92p 0.9889 -1.087 55.67 -127.1
#C15 at (12.777,7.507,-1.88) A
	shift 28 -20.71p 88.89p 0.5011 -126.3 108.4 -119.3
#C16 at (11.656,6.753,-1.424) A
	shift 29 -45.95p -89.7p 0.03733 -44.91 63.57 -91.49
#C17 at (11.065,7,-0.197) A
	shift 30 -33.83p -83.29p 0.2571 -45.84 63.52 -93.34
#C18 at (11.248,5.04,-3.256) A
	shift 31 -135.5p -41.29p 0.1413 113.5 28 64.47
#C19 at (10.041,6.036,-0.059) A
	shift 32 -21.11p -96.17p 0.3196 -44.26 63.88 131.5
#C2 at (14.602,8.155,6.475) A
	shift 33 -119.6p -30.14p 0.3888 26.94 79.68 -122.7
#C20 at (9.053,5.87,1.05) A
	shift 34 -143.8p 21.24p 0.9543 64.19 67.83 84.92
#C21 at (7.701,6.498,0.734) A
	shift 35 -141.8p -12.33p 0.6276 164.6 74.67 94.5
#C22 at (6.757,6.495,1.933) A
	shift 36 -156.8p -18.65p 0.2487 178.1 51.34 87.64
#C23 at (4.507,1.825,-5.644) A
	shift 37 6.772p 90.46p 0.6048 109.4 32.52 91.78
#C24 at (4.592,1.789,-4.12) A
	shift 38 -123.7p -15.6p 0.9926 20.26 21.25 111.5
#C25 at (5.971,2.353,-3.65) A
	shift 39 -90.07p -28.05p 0.188 -44.4 110.4 -103.8
#C26 at (6.084,2.283,-2.118) A
	shift 40 -123p -23.31p 0.5003 10.53 27.29 60.67
#C27 at (7.366,2.795,-1.486) A
	shift 41 8.408p 95.47p 0.4372 51.89 123.8 150.3
#C28 at (6.066,3.819,-4.125) A
	shift 42 14.12p -77.08p 0.71 14.71 48.06 -59.71
#C3 at (15.559,10.366,6.989) A
	shift 43 -120.3p -27.28p 0.5917 90.43 75.58 -108.4
#C4 at (14.71,10.986,5.904) A
	shift 44 -126.2p -28.59p 0.2863 72.08 105.5 148.9
#C5 at (16.678,8.335,7.792) A
	shift 45 -128p -43.84p 0.1342 128 45.54 -122.1
#C6 at (12.806,10.945,3.24) A
	shift 46 -43.97p -85.43p 0.7741 -54.57 107.9 100.6
#C7 at (12.437,9.914,2.382) A
	shift 47 -37.56p -126p 0.5199 -35.77 73.96 -70.42
#C8 at (12.935,9.853,1.08) A
	shift 48 -50.42p -100.3p 0.3581 -34.77 72.05 -125.2
#C9 at (13.82,10.868,0.654) A
	shift 49 -8.358p -89.23p 0.5497 -54.11 108.1 114.4
#H10 at (14.874,12.666,1.197) A
	shift 50 -24.92p 1.086p 0.5504 64.17 103.6 102.8
#H11 at (13.971,12.739,3.487) A
	shift 51 -23.93p -3.103p 0.6282 -162.6 40.32 -109
#H21 at (14.049,8.146,7.42) A
	shift 52 -26.56p -6.181p 0.341 -152.9 43.8 -95.92
#H22 at (14.893,7.136,6.198) A
	shift 53 -27.46p -3.912p 0.9137 -1.797 82.01 86.27
#H2N at (16.424,8.899,5.783) A
	shift 54 -19.6p -18.22p 0.2386 -96.01 32.82 -127.9
#H31 at (15.035,10.388,7.952) A
	shift 55 -27.25p -5.49p 0.4164 138.8 24.29 113.5
#H32 at (16.511,10.906,7.065) A
	shift 56 -27.18p -4.241p 0.199 -133.7 95.82 -119.7
#H3N at (13.873,9.124,-1.186) A
	shift 57 -18.83p -9.58p 0.3373 -33.85 47.95 128.2
#H41 at (15.269,11.05,4.956) A
	shift 58 -28p 6.223p 0.8818 -93.46 125.9 130.2
#H42 at (14.453,12.006,6.21) A
	shift 59 -26.25p 4.434p 0.9617 -109.2 13.23 -149.1
#H51 at (16.105,8.419,8.725) A
	shift 60 -28.35p -5.434p 0.5789 -165.7 17.68 -79.65
#H51 at (17.628,8.875,7.859) A
	shift 61 -27.37p -5.624p 0.8347 5.774 73.11 -113.9
#H52 at (16.868,7.287,7.549) A
	shift 62 -27.77p -5.389p 0.6572 -63.15 71.95 -96.3
#H5O at (5.055,-0.113,-5.68) A
	shift 63 -13.17p -19.55p 0.1758 -82.58 64.53 -66.77
#H7 at (11.746,9.143,2.713) A
	shift 64 -22.04p -4.606p 0.1965 75.42 31.36 112.9
#H7O at (6.869,0.6,-4) A
	shift 65 -19.44p -21.16p 0.183 -174.3 76.76 -68.11
#H9O at (8.751,4.188,-1.657) A
	shift 66 -17.55p -16.31p 0.3181 -143.8 108.7 -130.1
#N1 at (13.48,10.188,5.749) A
	shift 67 -123.7p 65.16p 0.8238 -39.3 44.74 121.8
#N2 at (15.868,8.933,6.697) A
	shift 68 -178.8p -11.42p 0.4846 -100.6 19.18 -119.9
#N3 at (13.093,8.487,-0.955) A
	shift 69 -53.86p 110.4p 0.8077 -151.6 61.84 -112.2
#N4 at (11.45,8.01,0.664) A
	shift 70 -0.2113p -267.4p 0.5438 -46.73 63.72 -109.2
#N5 at (10.994,5.707,-1.984) A
	shift 71 -37.08p 99.54p 0.5728 -5.361 33.03 58.41
#N6 at (10.015,5.267,-1.152) A
	shift 72 76.35p -198.4p 0.7485 -44.71 117.3 121.8
#O1 at (12.183,12.242,5.393) A
	shift 73 -129.3p -22.63p 0.5278 134 145.7 -97.48
	quadrupole 73 2 -6.485e+06 0.1412 173.6 110 -85.33
#O10 at (6.877,4.079,-5.071) A
	shift 74 13.05p -233p 0.5625 14.54 46.67 60.87
	quadrupole 74 2 6.648e+06 0.8361 -21.63 126.8 -116
#O11 at (5.29,4.641,-3.548) A
	shift 75 17.64p -241.7p 0.4042 -105.3 133 -75.37
	quadrupole 75 2 7.112e+06 0.6855 -119.5 52.13 120.6
#O2 at (11.138,10.035,4.995) A
	shift 76 -130.2p -23.14p 0.8966 49.4 142.7 83.44
	quadrupole 76 2 -6.368e+06 0.1925 -124.8 86.01 -80.36
#O3 at (14.249,10.805,-0.631) A
	shift 77 -151.4p 93.69p 0.7468 -54.65 41.19 160
	quadrupole 77 2 -1.014e+07 0.6532 -148.7 41.29 -114.5
#O4 at (13.425,7.362,-2.911) A
	shift 78 36.22p -359.4p 0.4623 136.9 60.75 -97.85
	quadrupole 78 2 8.678e+06 0.2844 -142.3 105.5 -120.8
#O5 at (4.892,0.73,-6.302) A
	shift 79 -26.24p 184.8p 0.3969 -72.51 48.44 -96.62
	quadrupole 79 2 -7.149e+06 0.2045 162.6 102.1 127.7
#O6 at (4.166,2.845,-6.251) A
	shift 80 112.9p -350p 0.478 95.02 86.88 161.5
	quadrupole 80 2 9.308e+06 0.02648 -18.05 29.19 83.48
#O7 at (7.018,1.593,-4.245) A
	shift 81 -204.8p -41.49p 0.4396 -164.8 56.19 -92.37
	quadrupole 81 2 -9.402e+06 0.9447 11.62 53.11 42.19
#O8 at (7.806,2.335,-0.426) A
	shift 82 107.2p -333.9p 0.3807 140.3 122.3 -125.5
	quadrupole 82 2 9.143e+06 0.05708 -33.33 63.36 147.1
#O9 at (7.948,3.801,-2.153) A
	shift 83 -61.12p 171.3p 0.0883 -6.555 39.34 -117.8
	quadrupole 83 2 -7.769e+06 0.2028 -133.4 82.4 -71.81
#S1 at (12.268,10.9,4.913) A
	shift 84 -129.8p 170.8p 0.9583 -50.52 18.72 -115
	quadrupole 84 2 -7.148e+06 0.6531 -35.51 47.87 -101
	variable scalefactors 1
