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 1q4v_1_C DATA FIRST_RESID 1 DATA SEQUENCE GXVEQcCTSI 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.860 174.900 -0.067 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 4 E N 0.459 120.627 120.200 -0.053 0.000 2.514 4 E HA 0.030 4.380 4.350 0.001 0.000 0.215 4 E C 1.780 178.368 176.600 -0.019 0.000 0.946 4 E CA 0.786 57.168 56.400 -0.029 0.000 1.038 4 E CB 0.908 30.598 29.700 -0.016 0.000 1.069 4 E HN 0.803 nan 8.360 nan 0.000 0.503 5 Q N -0.775 119.011 119.800 -0.022 0.000 2.302 5 Q HA 0.020 4.361 4.340 0.001 0.000 0.202 5 Q C 1.588 177.585 176.000 -0.004 0.000 0.936 5 Q CA 1.179 56.984 55.803 0.004 0.000 0.886 5 Q CB -0.012 28.751 28.738 0.041 0.000 0.986 5 Q HN 0.062 nan 8.270 nan 0.000 0.487 6 c N -0.713 117.864 118.600 -0.037 0.000 2.906 6 c HA 0.383 4.953 4.570 0.001 0.000 0.274 6 c C 1.635 175.706 174.090 -0.032 0.000 1.257 6 c CA -0.604 55.705 56.329 -0.034 0.000 1.695 6 c CB -0.702 41.769 42.510 -0.065 0.000 1.958 6 c HN 0.713 nan 8.230 nan 0.000 0.619 7 C N 0.816 120.098 119.300 -0.031 0.000 2.935 7 C HA 0.030 4.491 4.460 0.001 0.000 0.308 7 C C 2.762 177.744 174.990 -0.014 0.000 1.263 7 C CA 1.175 60.178 59.018 -0.024 0.000 1.738 7 C CB -1.038 26.684 27.740 -0.029 0.000 2.237 7 C HN 0.783 nan 8.230 nan 0.000 0.600 8 T N 0.254 114.802 114.554 -0.010 0.000 2.781 8 T HA 0.017 4.367 4.350 0.001 0.000 0.252 8 T C 0.947 175.647 174.700 -0.001 0.000 1.039 8 T CA 1.289 63.387 62.100 -0.004 0.000 1.147 8 T CB -0.504 68.362 68.868 -0.002 0.000 0.865 8 T HN 0.515 nan 8.240 nan 0.000 0.423 9 S N 1.701 117.403 115.700 0.002 0.000 2.745 9 S HA 0.694 5.165 4.470 0.001 0.000 0.292 9 S C -0.166 174.438 174.600 0.006 0.000 1.133 9 S CA -1.183 57.021 58.200 0.007 0.000 0.998 9 S CB 0.897 64.105 63.200 0.013 0.000 1.087 9 S HN 0.655 nan 8.310 nan 0.000 0.551 10 I N -2.213 118.364 120.570 0.011 0.000 2.822 10 I HA 0.734 4.904 4.170 0.001 0.000 0.312 10 I C -0.795 175.335 176.117 0.022 0.000 1.011 10 I CA -0.887 60.419 61.300 0.010 0.000 1.105 10 I CB 1.181 39.184 38.000 0.006 0.000 1.291 10 I HN 0.557 nan 8.210 nan 0.000 0.474 11 c N 2.794 121.406 118.600 0.021 0.000 2.355 11 c HA 0.676 5.247 4.570 0.001 0.000 0.332 11 c C 0.910 175.020 174.090 0.034 0.000 1.255 11 c CA -0.342 56.011 56.329 0.041 0.000 1.792 11 c CB 0.803 43.343 42.510 0.049 0.000 2.300 11 c HN 0.984 nan 8.230 nan 0.000 0.515 12 S N 2.235 117.969 115.700 0.056 0.000 2.641 12 S HA 0.250 4.721 4.470 0.001 0.000 0.261 12 S C 0.994 175.573 174.600 -0.035 0.000 1.257 12 S CA -0.533 57.687 58.200 0.032 0.000 0.983 12 S CB 0.210 63.484 63.200 0.124 0.000 0.990 12 S HN 0.722 nan 8.310 nan 0.000 0.572 13 L N -0.021 121.084 121.223 -0.196 0.000 2.127 13 L HA -0.074 4.267 4.340 0.001 0.000 0.211 13 L C 1.996 178.717 176.870 -0.249 0.000 1.089 13 L CA 1.713 56.373 54.840 -0.298 0.000 0.757 13 L CB -0.629 41.117 42.059 -0.522 0.000 0.899 13 L HN 0.767 nan 8.230 nan 0.000 0.434 14 Y N -0.249 120.068 120.300 0.029 0.000 2.220 14 Y HA -0.172 4.378 4.550 0.001 0.000 0.291 14 Y C 2.687 178.606 175.900 0.033 0.000 1.129 14 Y CA 1.427 59.541 58.100 0.023 0.000 1.161 14 Y CB -0.779 37.690 38.460 0.015 0.000 0.997 14 Y HN 0.274 nan 8.280 nan 0.000 0.522 15 Q N -0.192 119.725 119.800 0.195 0.000 2.119 15 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 15 Q C 2.115 178.252 176.000 0.229 0.000 0.972 15 Q CA 1.210 57.116 55.803 0.172 0.000 0.847 15 Q CB -0.245 28.590 28.738 0.160 0.000 0.903 15 Q HN 0.476 nan 8.270 nan 0.000 0.433 16 L N 0.423 121.756 121.223 0.183 0.000 2.291 16 L HA -0.132 4.209 4.340 0.001 0.000 0.214 16 L C 2.274 179.264 176.870 0.199 0.000 1.120 16 L CA 0.803 55.775 54.840 0.221 0.000 0.799 16 L CB -0.225 41.884 42.059 0.083 0.000 0.925 16 L HN 0.280 nan 8.230 nan 0.000 0.446 17 E N 0.431 120.693 120.200 0.103 0.000 2.268 17 E HA -0.187 4.164 4.350 0.001 0.000 0.195 17 E C 1.537 178.143 176.600 0.010 0.000 0.995 17 E CA 0.674 57.109 56.400 0.057 0.000 0.836 17 E CB 0.204 29.941 29.700 0.062 0.000 0.763 17 E HN 0.480 nan 8.360 nan 0.000 0.491 18 N N -0.182 118.477 118.700 -0.067 0.000 2.459 18 N HA -0.127 4.613 4.740 0.001 0.000 0.181 18 N C 0.200 175.459 175.510 -0.418 0.000 1.046 18 N CA 0.846 53.723 53.050 -0.287 0.000 0.904 18 N CB -0.035 38.167 38.487 -0.476 0.000 0.964 18 N HN 0.328 nan 8.380 nan 0.000 0.444 19 Y N -0.362 119.946 120.300 0.013 0.000 2.625 19 Y HA 0.293 4.843 4.550 0.000 0.000 0.285 19 Y C 0.413 176.316 175.900 0.005 0.000 1.168 19 Y CA -0.793 57.312 58.100 0.008 0.000 1.250 19 Y CB -0.032 38.431 38.460 0.005 0.000 1.130 19 Y HN -0.114 nan 8.280 nan 0.000 0.526 20 C N 0.661 120.010 119.300 0.083 0.000 2.365 20 C HA 0.322 4.783 4.460 0.001 0.000 0.349 20 C C 0.723 175.731 174.990 0.030 0.000 1.191 20 C CA -1.118 57.934 59.018 0.055 0.000 2.114 20 C CB 0.325 28.089 27.740 0.039 0.000 2.367 20 C HN 0.519 nan 8.230 nan 0.000 0.530 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.741 4.740 0.001 0.000 0.220 21 N CA 0.000 53.060 53.050 0.017 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667