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 1n0x_1_R DATA FIRST_RESID 1 DATA SEQUENCE HERSYMFSDL ENRCIAAEXK 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.366 175.328 0.063 0.000 0.993 1 H CA 0.000 56.081 56.048 0.054 0.000 1.023 1 H CB 0.000 29.775 29.762 0.022 0.000 1.292 2 E N 0.679 120.977 120.200 0.164 0.000 3.823 2 E HA 0.112 4.462 4.350 -0.000 0.000 0.225 2 E C 0.164 176.816 176.600 0.087 0.000 1.257 2 E CA -0.027 56.438 56.400 0.108 0.000 1.684 2 E CB 1.013 30.766 29.700 0.089 0.000 1.550 2 E HN 0.357 nan 8.360 nan 0.000 0.709 3 R N 1.526 122.081 120.500 0.091 0.000 2.560 3 R HA 0.406 4.746 4.340 -0.000 0.000 0.270 3 R C 0.144 176.488 176.300 0.072 0.000 1.074 3 R CA -0.183 55.938 56.100 0.034 0.000 1.140 3 R CB 0.901 31.174 30.300 -0.045 0.000 1.073 3 R HN -0.010 nan 8.270 nan 0.000 0.527 4 S N 0.648 116.354 115.700 0.010 0.000 2.601 4 S HA 0.274 4.744 4.470 -0.000 0.000 0.271 4 S C -0.815 173.770 174.600 -0.025 0.000 1.305 4 S CA -0.631 57.605 58.200 0.061 0.000 1.022 4 S CB 0.468 63.683 63.200 0.026 0.000 0.940 4 S HN 0.520 nan 8.310 nan 0.000 0.525 5 Y N 1.336 121.629 120.300 -0.011 0.000 2.429 5 Y HA 0.647 5.197 4.550 -0.000 0.000 0.342 5 Y C 0.363 176.274 175.900 0.018 0.000 1.004 5 Y CA -1.027 57.071 58.100 -0.002 0.000 1.075 5 Y CB 1.962 40.416 38.460 -0.010 0.000 1.214 5 Y HN 0.862 nan 8.280 nan 0.000 0.455 6 M N 1.658 121.335 119.600 0.128 0.000 2.618 6 M HA 0.556 5.036 4.480 -0.000 0.000 0.281 6 M C -1.887 174.506 176.300 0.153 0.000 1.267 6 M CA -0.906 54.469 55.300 0.126 0.000 0.845 6 M CB 2.371 35.008 32.600 0.062 0.000 1.732 6 M HN 0.515 nan 8.290 nan 0.000 0.461 7 F N 1.873 121.842 119.950 0.032 0.000 2.445 7 F HA 0.464 4.991 4.527 0.000 0.000 0.359 7 F C 0.173 175.982 175.800 0.015 0.000 1.101 7 F CA 0.328 58.343 58.000 0.026 0.000 1.177 7 F CB 1.001 40.013 39.000 0.020 0.000 1.110 7 F HN 0.703 nan 8.300 nan 0.000 0.522 8 S N 4.874 120.198 115.700 -0.626 0.000 2.457 8 S HA 0.205 4.675 4.470 -0.000 0.000 0.289 8 S C 0.672 174.882 174.600 -0.649 0.000 1.163 8 S CA -0.806 57.123 58.200 -0.451 0.000 1.078 8 S CB 0.472 63.487 63.200 -0.308 0.000 0.987 8 S HN 0.713 nan 8.310 nan 0.000 0.482 9 D N 3.943 124.178 120.400 -0.275 0.000 2.234 9 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 9 D C 1.716 177.950 176.300 -0.111 0.000 0.962 9 D CA 0.503 54.430 54.000 -0.123 0.000 0.855 9 D CB 0.037 40.853 40.800 0.027 0.000 0.951 9 D HN 0.513 nan 8.370 nan 0.000 0.500 10 L N 1.331 122.482 121.223 -0.121 0.000 2.072 10 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 10 L C 1.642 178.454 176.870 -0.096 0.000 1.079 10 L CA 1.811 56.601 54.840 -0.083 0.000 0.752 10 L CB -0.227 41.789 42.059 -0.071 0.000 0.906 10 L HN -0.141 nan 8.230 nan 0.000 0.436 11 E N -0.816 119.293 120.200 -0.151 0.000 2.452 11 E HA -0.025 4.325 4.350 -0.000 0.000 0.197 11 E C 0.232 176.738 176.600 -0.156 0.000 1.022 11 E CA 0.454 56.775 56.400 -0.133 0.000 0.890 11 E CB 0.008 29.631 29.700 -0.129 0.000 0.918 11 E HN 0.616 nan 8.360 nan 0.000 0.496 12 N N 1.216 119.754 118.700 -0.270 0.000 2.754 12 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 12 N C -0.816 174.578 175.510 -0.193 0.000 1.093 12 N CA 0.441 53.369 53.050 -0.203 0.000 0.699 12 N CB -0.528 37.976 38.487 0.028 0.000 1.016 12 N HN 0.242 nan 8.380 nan 0.000 0.552 13 R N -1.641 118.572 120.500 -0.480 0.000 2.733 13 R HA 0.530 4.870 4.340 -0.000 0.000 0.272 13 R C -1.073 175.106 176.300 -0.201 0.000 1.029 13 R CA -0.748 55.262 56.100 -0.150 0.000 0.888 13 R CB 0.519 30.800 30.300 -0.032 0.000 1.251 13 R HN 0.035 nan 8.270 nan 0.000 0.464 14 C N 2.103 121.451 119.300 0.081 0.000 2.585 14 C HA 0.557 5.017 4.460 -0.000 0.000 0.406 14 C C 0.740 175.818 174.990 0.147 0.000 1.312 14 C CA -0.184 58.923 59.018 0.149 0.000 1.924 14 C CB -1.214 26.654 27.740 0.214 0.000 2.578 14 C HN 0.667 nan 8.230 nan 0.000 0.580 15 I N 0.679 121.318 120.570 0.115 0.000 3.145 15 I HA 0.882 5.052 4.170 -0.000 0.000 0.313 15 I C -0.062 175.928 176.117 -0.212 0.000 1.122 15 I CA -0.875 60.453 61.300 0.045 0.000 0.987 15 I CB 1.693 39.658 38.000 -0.058 0.000 1.236 15 I HN 0.550 nan 8.210 nan 0.000 0.453 16 A N 2.056 124.554 122.820 -0.536 0.000 2.322 16 A HA 0.794 5.114 4.320 -0.000 0.000 0.269 16 A C 0.331 177.661 177.584 -0.424 0.000 1.094 16 A CA -0.049 51.418 52.037 -0.950 0.000 0.807 16 A CB 0.509 19.004 19.000 -0.841 0.000 1.047 16 A HN 1.122 nan 8.150 nan 0.000 0.487 17 A N 1.095 123.699 122.820 -0.359 0.000 2.313 17 A HA 0.555 4.875 4.320 -0.000 0.000 0.261 17 A C 0.415 177.907 177.584 -0.152 0.000 1.090 17 A CA -0.368 51.557 52.037 -0.187 0.000 0.807 17 A CB 0.129 19.053 19.000 -0.127 0.000 1.055 17 A HN 0.844 nan 8.150 nan 0.000 0.492 20 K N 0.000 120.387 120.400 -0.022 0.000 0.000 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 20 K CA 0.000 56.279 56.287 -0.014 0.000 0.000 20 K CB 0.000 32.495 32.500 -0.009 0.000 0.000 20 K HN 0.000 nan 8.250 nan 0.000 0.000