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 1nl0_1_G DATA FIRST_RESID 1 DATA SEQUENCE YNSGKLXXFV QGNLXRXcMX XKcSFXXARX VFXNTXRTTX FWKQY 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.943 175.900 0.072 0.000 1.272 1 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 1 Y CB 0.000 38.511 38.460 0.084 0.000 1.050 2 N N 3.815 122.106 118.700 -0.682 0.000 2.457 2 N HA 0.224 4.965 4.740 0.002 0.000 0.250 2 N C 0.040 175.233 175.510 -0.530 0.000 0.982 2 N CA -0.018 52.778 53.050 -0.424 0.000 0.941 2 N CB 1.950 40.275 38.487 -0.270 0.000 1.120 2 N HN 0.653 nan 8.380 nan 0.000 0.505 3 S N 0.961 116.603 115.700 -0.097 0.000 2.474 3 S HA 0.010 4.481 4.470 0.002 0.000 0.235 3 S C 1.365 175.982 174.600 0.030 0.000 0.997 3 S CA 0.649 58.907 58.200 0.096 0.000 0.949 3 S CB -0.094 63.205 63.200 0.165 0.000 0.766 3 S HN 0.893 nan 8.310 nan 0.000 0.517 4 G N 1.269 110.058 108.800 -0.019 0.000 2.171 4 G HA2 -0.251 3.710 3.960 0.002 0.000 0.238 4 G HA3 -0.251 3.710 3.960 0.002 0.000 0.238 4 G C 0.310 175.235 174.900 0.041 0.000 1.039 4 G CA 0.701 45.804 45.100 0.005 0.000 0.759 4 G HN 0.478 nan 8.290 nan 0.000 0.501 5 K N -1.299 119.134 120.400 0.055 0.000 4.399 5 K HA 0.738 5.059 4.320 0.002 0.000 0.226 5 K C 0.990 177.639 176.600 0.081 0.000 1.205 5 K CA -0.321 55.998 56.287 0.053 0.000 1.822 5 K CB 0.416 32.939 32.500 0.039 0.000 2.605 5 K HN 0.196 nan 8.250 nan 0.000 0.531 10 V N 2.101 122.111 119.914 0.160 0.000 2.686 10 V HA 0.204 4.325 4.120 0.002 0.000 0.295 10 V C 0.490 176.601 176.094 0.029 0.000 1.057 10 V CA -0.421 61.927 62.300 0.080 0.000 1.012 10 V CB 1.560 33.421 31.823 0.063 0.000 1.006 10 V HN 0.158 nan 8.190 nan 0.000 0.477 11 Q N 2.176 121.981 119.800 0.008 0.000 2.315 11 Q HA 0.175 4.516 4.340 0.002 0.000 0.289 11 Q C 0.526 176.507 176.000 -0.032 0.000 1.044 11 Q CA 0.224 56.016 55.803 -0.020 0.000 0.920 11 Q CB 0.654 29.376 28.738 -0.026 0.000 1.214 11 Q HN 0.953 nan 8.270 nan 0.000 0.392 12 G N 3.332 112.101 108.800 -0.051 0.000 2.491 12 G HA2 0.012 3.973 3.960 0.002 0.000 0.238 12 G HA3 0.012 3.973 3.960 0.002 0.000 0.238 12 G C -0.492 174.353 174.900 -0.092 0.000 1.277 12 G CA -0.320 44.741 45.100 -0.065 0.000 0.851 12 G HN 0.763 nan 8.290 nan 0.000 0.573 13 N N 1.272 119.918 118.700 -0.090 0.000 2.397 13 N HA 0.217 4.958 4.740 0.002 0.000 0.291 13 N C -0.605 174.829 175.510 -0.128 0.000 1.065 13 N CA -0.688 52.295 53.050 -0.111 0.000 0.884 13 N CB 2.348 40.794 38.487 -0.069 0.000 1.551 13 N HN 0.286 nan 8.380 nan 0.000 0.487 23 c N 1.411 120.281 118.600 0.449 0.000 2.486 23 c HA 0.902 5.473 4.570 0.002 0.000 0.348 23 c C 0.570 174.951 174.090 0.486 0.000 1.203 23 c CA -0.293 56.253 56.329 0.363 0.000 1.911 23 c CB 0.988 43.634 42.510 0.226 0.000 2.340 23 c HN 0.859 nan 8.230 nan 0.000 0.511 24 S N 1.111 117.030 115.700 0.365 0.000 2.693 24 S HA 0.621 5.092 4.470 0.002 0.000 0.276 24 S C -0.345 174.486 174.600 0.385 0.000 1.192 24 S CA -0.372 58.055 58.200 0.378 0.000 0.994 24 S CB 0.568 63.893 63.200 0.208 0.000 1.012 24 S HN 0.949 nan 8.310 nan 0.000 0.550 38 T N 1.938 116.233 114.554 -0.432 0.000 2.737 38 T HA -0.019 4.332 4.350 0.002 0.000 0.265 38 T C 1.015 175.676 174.700 -0.064 0.000 1.038 38 T CA 1.768 63.559 62.100 -0.516 0.000 1.144 38 T CB -0.183 68.369 68.868 -0.527 0.000 0.866 38 T HN 0.221 nan 8.240 nan 0.000 0.434 42 W N 3.015 124.181 121.300 -0.224 0.000 2.425 42 W HA 0.085 4.746 4.660 0.002 0.000 0.277 42 W C 2.116 178.587 176.519 -0.082 0.000 1.231 42 W CA 2.069 59.320 57.345 -0.157 0.000 1.248 42 W CB -0.064 29.526 29.460 0.216 0.000 1.117 42 W HN -0.051 nan 8.180 nan 0.000 0.568 43 K N -0.366 120.099 120.400 0.109 0.000 2.152 43 K HA -0.219 4.103 4.320 0.002 0.000 0.206 43 K C 2.026 178.602 176.600 -0.041 0.000 1.048 43 K CA 1.203 57.529 56.287 0.064 0.000 0.933 43 K CB -0.110 32.423 32.500 0.056 0.000 0.721 43 K HN 0.176 nan 8.250 nan 0.000 0.447 44 Q N -0.014 119.701 119.800 -0.141 0.000 2.008 44 Q HA -0.075 4.266 4.340 0.002 0.000 0.196 44 Q C 1.156 177.010 176.000 -0.244 0.000 0.973 44 Q CA 0.858 56.563 55.803 -0.163 0.000 0.826 44 Q CB -0.936 27.707 28.738 -0.159 0.000 0.894 44 Q HN 0.230 nan 8.270 nan 0.000 0.439 45 Y N 0.000 119.898 120.300 -0.669 0.000 2.660 45 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 45 Y CA 0.000 57.606 58.100 -0.824 0.000 1.940 45 Y CB 0.000 37.544 38.460 -1.526 0.000 1.050 45 Y HN 0.000 nan 8.280 nan 0.000 0.758