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 2c8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.150 45.100 0.084 0.000 0.502 2 I N 0.220 120.754 120.570 -0.060 0.000 2.335 2 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 2 I C 2.473 178.528 176.117 -0.103 0.000 1.129 2 I CA 1.401 62.583 61.300 -0.196 0.000 1.402 2 I CB -0.042 37.560 38.000 -0.663 0.000 1.069 2 I HN 0.230 nan 8.210 nan 0.000 0.424 3 V N 0.944 120.809 119.914 -0.081 0.000 2.307 3 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 3 V C 2.331 178.413 176.094 -0.020 0.000 1.045 3 V CA 1.957 64.227 62.300 -0.050 0.000 1.024 3 V CB -0.688 31.110 31.823 -0.042 0.000 0.651 3 V HN 0.406 nan 8.190 nan 0.000 0.449 4 E N -0.061 120.136 120.200 -0.005 0.000 2.077 4 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 4 E C 2.288 178.899 176.600 0.017 0.000 0.989 4 E CA 1.084 57.489 56.400 0.009 0.000 0.800 4 E CB -0.285 29.426 29.700 0.018 0.000 0.746 4 E HN 0.518 nan 8.360 nan 0.000 0.452 5 Q N -1.305 118.513 119.800 0.029 0.000 2.269 5 Q HA 0.086 4.426 4.340 -0.000 0.000 0.201 5 Q C 1.641 177.663 176.000 0.037 0.000 0.946 5 Q CA 0.701 56.532 55.803 0.047 0.000 0.877 5 Q CB 0.145 28.937 28.738 0.091 0.000 0.963 5 Q HN 0.319 nan 8.270 nan 0.000 0.472 6 c N -1.280 117.330 118.600 0.016 0.000 3.449 6 c HA 0.164 4.734 4.570 -0.000 0.000 0.404 6 c C 2.498 176.586 174.090 -0.002 0.000 1.383 6 c CA -0.057 56.278 56.329 0.010 0.000 1.936 6 c CB -0.328 42.181 42.510 -0.002 0.000 2.738 6 c HN 0.702 nan 8.230 nan 0.000 0.663 7 C N 0.688 119.982 119.300 -0.010 0.000 2.393 7 C HA 0.082 4.542 4.460 -0.000 0.000 0.332 7 C C 2.834 177.821 174.990 -0.005 0.000 1.423 7 C CA 1.464 60.475 59.018 -0.011 0.000 2.097 7 C CB -1.127 26.601 27.740 -0.020 0.000 2.274 7 C HN 0.531 nan 8.230 nan 0.000 0.570 8 T N 0.903 115.455 114.554 -0.003 0.000 2.995 8 T HA 0.176 4.526 4.350 -0.000 0.000 0.269 8 T C 0.780 175.482 174.700 0.003 0.000 1.091 8 T CA 1.229 63.329 62.100 -0.000 0.000 1.128 8 T CB -0.565 68.304 68.868 0.000 0.000 0.891 8 T HN 0.924 nan 8.240 nan 0.000 0.492 9 S N -0.122 115.582 115.700 0.007 0.000 2.740 9 S HA 0.685 5.155 4.470 -0.000 0.000 0.300 9 S C -0.530 174.077 174.600 0.012 0.000 1.147 9 S CA -1.272 56.934 58.200 0.009 0.000 0.871 9 S CB 0.972 64.179 63.200 0.012 0.000 1.173 9 S HN 0.279 nan 8.310 nan 0.000 0.510 10 I N 1.381 121.959 120.570 0.013 0.000 2.533 10 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 10 I C 0.931 177.063 176.117 0.025 0.000 1.109 10 I CA -0.469 60.840 61.300 0.016 0.000 1.412 10 I CB 0.297 38.305 38.000 0.013 0.000 1.396 10 I HN 0.701 nan 8.210 nan 0.000 0.543 11 c N 5.561 124.178 118.600 0.028 0.000 2.633 11 c HA 0.499 5.069 4.570 -0.000 0.000 0.345 11 c C 0.735 174.858 174.090 0.054 0.000 1.384 11 c CA -0.076 56.279 56.329 0.044 0.000 2.418 11 c CB 0.278 42.810 42.510 0.037 0.000 2.425 11 c HN 0.938 nan 8.230 nan 0.000 0.705 12 S N 1.722 117.470 115.700 0.081 0.000 2.579 12 S HA 0.423 4.893 4.470 -0.000 0.000 0.272 12 S C -0.044 174.624 174.600 0.115 0.000 1.141 12 S CA -0.638 57.618 58.200 0.094 0.000 0.843 12 S CB 1.242 64.507 63.200 0.108 0.000 1.122 12 S HN 0.829 nan 8.310 nan 0.000 0.468 13 L N 1.500 122.786 121.223 0.106 0.000 2.083 13 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 13 L C 2.028 178.958 176.870 0.101 0.000 1.083 13 L CA 1.845 56.737 54.840 0.087 0.000 0.752 13 L CB -1.273 40.826 42.059 0.066 0.000 0.899 13 L HN 0.921 nan 8.230 nan 0.000 0.433 14 Y N 0.123 120.435 120.300 0.021 0.000 2.114 14 Y HA -0.361 4.189 4.550 -0.000 0.000 0.282 14 Y C 2.613 178.523 175.900 0.018 0.000 1.165 14 Y CA 2.447 60.555 58.100 0.013 0.000 1.148 14 Y CB -0.075 38.391 38.460 0.009 0.000 0.972 14 Y HN 0.368 nan 8.280 nan 0.000 0.504 15 Q N -0.349 119.624 119.800 0.289 0.000 2.096 15 Q HA -0.128 4.212 4.340 -0.000 0.000 0.197 15 Q C 2.373 178.493 176.000 0.198 0.000 0.964 15 Q CA 1.401 57.342 55.803 0.231 0.000 0.838 15 Q CB -0.129 28.760 28.738 0.252 0.000 0.906 15 Q HN 0.522 nan 8.270 nan 0.000 0.444 16 L N 0.896 122.226 121.223 0.178 0.000 2.042 16 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 16 L C 2.153 179.105 176.870 0.136 0.000 1.076 16 L CA 1.329 56.284 54.840 0.192 0.000 0.749 16 L CB -0.362 41.760 42.059 0.105 0.000 0.893 16 L HN 0.276 nan 8.230 nan 0.000 0.432 17 E N -0.090 120.118 120.200 0.012 0.000 2.265 17 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 17 E C 1.606 178.133 176.600 -0.121 0.000 0.996 17 E CA 0.905 57.270 56.400 -0.058 0.000 0.832 17 E CB -0.266 29.364 29.700 -0.115 0.000 0.756 17 E HN 0.617 nan 8.360 nan 0.000 0.491 18 N N -0.425 118.154 118.700 -0.202 0.000 2.520 18 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 18 N C 0.631 175.845 175.510 -0.494 0.000 1.068 18 N CA 0.526 53.355 53.050 -0.369 0.000 0.911 18 N CB 0.103 38.310 38.487 -0.467 0.000 0.961 18 N HN 0.220 nan 8.380 nan 0.000 0.446 19 Y N -0.422 119.860 120.300 -0.030 0.000 2.467 19 Y HA 0.260 4.810 4.550 -0.000 0.000 0.250 19 Y C 0.689 176.577 175.900 -0.020 0.000 1.155 19 Y CA -0.825 57.264 58.100 -0.018 0.000 1.249 19 Y CB 0.171 38.626 38.460 -0.009 0.000 1.146 19 Y HN -0.007 nan 8.280 nan 0.000 0.524 20 C N 2.135 121.470 119.300 0.059 0.000 2.652 20 C HA 0.105 4.565 4.460 -0.000 0.000 0.412 20 C C 0.866 175.859 174.990 0.005 0.000 1.294 20 C CA -1.004 58.031 59.018 0.028 0.000 2.127 20 C CB -0.304 27.437 27.740 0.001 0.000 2.691 20 C HN 0.396 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.705 118.700 0.009 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667