REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ot8_1_D DATA FIRST_RESID 50 DATA SEQUENCE KEKNIKRGGN RFEPYANPTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 50 K HA 0.000 nan 4.320 nan 0.000 0.191 50 K C 0.000 176.600 176.600 0.000 0.000 0.988 50 K CA 0.000 56.287 56.287 0.000 0.000 0.838 50 K CB 0.000 32.500 32.500 0.000 0.000 1.064 51 E N 1.941 122.141 120.200 0.000 0.000 2.389 51 E HA -0.243 4.107 4.350 0.000 0.000 0.243 51 E C -0.915 175.685 176.600 0.000 0.000 1.154 51 E CA 1.121 57.521 56.400 0.000 0.000 0.723 51 E CB -0.866 28.834 29.700 0.000 0.000 1.261 51 E HN 0.561 nan 8.360 nan 0.000 0.390 52 K N 0.656 121.056 120.400 0.000 0.000 2.592 52 K HA 0.253 4.573 4.320 0.000 0.000 0.259 52 K C -1.140 175.460 176.600 -0.000 0.000 0.937 52 K CA -0.541 55.746 56.287 -0.000 0.000 0.874 52 K CB 1.181 33.681 32.500 -0.000 0.000 1.339 52 K HN -0.082 nan 8.250 nan 0.000 0.425 53 N N 1.998 120.698 118.700 -0.000 0.000 2.671 53 N HA 0.556 5.296 4.740 0.000 0.000 0.303 53 N C -0.114 175.396 175.510 -0.001 0.000 1.277 53 N CA -0.457 52.593 53.050 -0.000 0.000 0.933 53 N CB 0.355 38.842 38.487 -0.001 0.000 1.190 53 N HN 0.760 nan 8.380 nan 0.000 0.600 54 I N -0.398 120.172 120.570 -0.001 0.000 8.455 54 I HA -0.306 3.864 4.170 0.000 0.000 0.126 54 I C -0.932 175.185 176.117 -0.001 0.000 1.855 54 I CA 0.721 62.020 61.300 -0.001 0.000 2.041 54 I CB 0.019 38.019 38.000 -0.001 0.000 3.831 54 I HN 0.707 nan 8.210 nan 0.000 0.170 55 K N 6.933 127.333 120.400 -0.001 0.000 2.318 55 K HA 0.191 4.511 4.320 0.000 0.000 0.288 55 K C -0.566 176.034 176.600 -0.001 0.000 1.661 55 K CA -0.559 55.727 56.287 -0.001 0.000 0.879 55 K CB 0.372 32.871 32.500 -0.001 0.000 1.414 55 K HN 0.463 nan 8.250 nan 0.000 0.435 56 R N 1.398 121.897 120.500 -0.001 0.000 2.560 56 R HA -0.052 4.288 4.340 0.000 0.000 0.296 56 R C 0.754 177.053 176.300 -0.002 0.000 0.873 56 R CA 1.312 57.411 56.100 -0.002 0.000 1.140 56 R CB -0.170 30.129 30.300 -0.002 0.000 0.875 56 R HN 0.699 nan 8.270 nan 0.000 0.419 57 G N 1.468 110.266 108.800 -0.003 0.000 2.712 57 G HA2 0.237 4.197 3.960 0.000 0.000 0.258 57 G HA3 0.237 4.197 3.960 0.000 0.000 0.258 57 G C 0.024 174.922 174.900 -0.003 0.000 1.241 57 G CA -0.180 44.918 45.100 -0.004 0.000 0.923 57 G HN 0.590 nan 8.290 nan 0.000 0.548 58 G N 0.071 108.868 108.800 -0.004 0.000 2.428 58 G HA2 0.367 4.327 3.960 0.000 0.000 0.320 58 G HA3 0.367 4.327 3.960 0.000 0.000 0.320 58 G C 0.191 175.088 174.900 -0.005 0.000 1.098 58 G CA -0.619 44.480 45.100 -0.002 0.000 0.984 58 G HN 0.697 nan 8.290 nan 0.000 0.444 59 N N 3.221 121.918 118.700 -0.005 0.000 2.739 59 N HA 0.087 4.827 4.740 0.000 0.000 0.266 59 N C 0.256 175.768 175.510 0.002 0.000 1.168 59 N CA -0.130 52.914 53.050 -0.010 0.000 1.055 59 N CB 0.715 39.196 38.487 -0.012 0.000 1.393 59 N HN 0.423 nan 8.380 nan 0.000 0.514 60 R N 0.374 120.877 120.500 0.005 0.000 2.705 60 R HA 0.386 4.726 4.340 0.000 0.000 0.246 60 R C -0.216 176.118 176.300 0.055 0.000 1.142 60 R CA -0.955 55.170 56.100 0.042 0.000 1.114 60 R CB 0.855 31.181 30.300 0.044 0.000 1.256 60 R HN 0.371 nan 8.270 nan 0.000 0.536 61 F N 2.426 122.354 119.950 -0.036 0.000 2.543 61 F HA 0.031 4.558 4.527 0.000 0.000 0.375 61 F C -0.129 175.631 175.800 -0.067 0.000 1.075 61 F CA 0.433 58.408 58.000 -0.042 0.000 1.225 61 F CB 0.367 39.349 39.000 -0.031 0.000 1.099 61 F HN 0.379 nan 8.300 nan 0.000 0.561 62 E N 6.470 126.265 120.200 -0.675 0.000 2.308 62 E HA 0.306 4.657 4.350 0.000 0.000 0.275 62 E C -2.635 173.475 176.600 -0.817 0.000 0.890 62 E CA -1.930 54.112 56.400 -0.597 0.000 0.754 62 E CB 1.667 31.135 29.700 -0.387 0.000 1.207 62 E HN 0.325 nan 8.360 nan 0.000 0.426 63 P HA -0.048 nan 4.420 nan 0.000 0.220 63 P C 0.072 177.292 177.300 -0.133 0.000 1.154 63 P CA 0.905 63.808 63.100 -0.330 0.000 0.830 63 P CB -0.140 31.569 31.700 0.013 0.000 0.803 64 Y N -1.400 118.826 120.300 -0.124 0.000 2.525 64 Y HA 0.782 5.332 4.550 -0.000 0.000 0.365 64 Y C -0.103 175.751 175.900 -0.077 0.000 0.929 64 Y CA -2.115 55.937 58.100 -0.081 0.000 1.196 64 Y CB -0.519 37.913 38.460 -0.045 0.000 1.232 64 Y HN -0.111 nan 8.280 nan 0.000 0.613 65 A N 1.771 124.515 122.820 -0.126 0.000 2.409 65 A HA 0.240 4.560 4.320 0.000 0.000 0.262 65 A C -0.100 177.469 177.584 -0.025 0.000 1.113 65 A CA -0.527 51.447 52.037 -0.105 0.000 0.790 65 A CB 0.191 19.104 19.000 -0.145 0.000 1.046 65 A HN 0.645 nan 8.150 nan 0.000 0.496 66 N N 3.051 121.750 118.700 -0.002 0.000 2.408 66 N HA 0.271 5.011 4.740 0.000 0.000 0.257 66 N C -1.613 173.893 175.510 -0.007 0.000 1.064 66 N CA -1.570 51.486 53.050 0.010 0.000 0.952 66 N CB 1.266 39.767 38.487 0.024 0.000 1.093 66 N HN 0.442 nan 8.380 nan 0.000 0.490 67 P HA 0.050 nan 4.420 nan 0.000 0.253 67 P C 0.808 178.104 177.300 -0.007 0.000 1.260 67 P CA 0.393 63.486 63.100 -0.012 0.000 0.800 67 P CB 0.355 32.048 31.700 -0.011 0.000 1.162 68 T N -3.672 110.880 114.554 -0.003 0.000 3.031 68 T HA 0.312 4.662 4.350 0.000 0.000 0.236 68 T C 1.201 175.899 174.700 -0.003 0.000 1.005 68 T CA 1.199 63.298 62.100 -0.002 0.000 1.230 68 T CB -0.941 67.927 68.868 0.000 0.000 0.913 68 T HN 0.364 nan 8.240 nan 0.000 0.419 69 K N 0.000 120.400 120.400 -0.001 0.000 0.000 69 K HA 0.000 4.320 4.320 0.000 0.000 0.000 69 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 69 K CB 0.000 32.497 32.500 -0.005 0.000 0.000 69 K HN 0.000 nan 8.250 nan 0.000 0.000