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 1j4m_1_A DATA FIRST_RESID 1 DATA SEQUENCE RGKWTYNGIT YEGR 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 R HA 0.000 4.427 4.340 0.145 0.000 0.208 1 R C 0.000 176.358 176.300 0.097 0.000 0.893 1 R CA 0.000 56.162 56.100 0.104 0.000 0.921 1 R CB 0.000 30.350 30.300 0.084 0.000 0.687 2 G N 1.737 110.627 108.800 0.150 0.000 2.455 2 G HA2 -0.168 3.944 3.960 0.254 0.000 0.169 2 G HA3 -0.168 3.856 3.960 0.108 0.000 0.169 2 G C -2.406 172.568 174.900 0.124 0.000 1.074 2 G CA -0.439 44.757 45.100 0.161 0.000 0.796 2 G HN 0.303 8.702 8.290 0.182 0.000 0.489 3 K N -0.775 119.736 120.400 0.185 0.000 2.569 3 K HA 0.302 4.712 4.320 -0.098 -0.149 0.259 3 K C -1.953 174.785 176.600 0.230 0.000 0.932 3 K CA -0.442 55.888 56.287 0.072 0.000 0.833 3 K CB 2.719 35.230 32.500 0.017 0.000 1.340 3 K HN -0.517 7.871 8.250 0.230 0.000 0.429 4 W N 2.138 123.492 121.300 0.089 0.000 2.883 4 W HA 0.394 5.099 4.660 0.075 0.000 0.335 4 W C -2.024 174.582 176.519 0.146 0.000 1.083 4 W CA -2.282 55.125 57.345 0.104 0.000 1.233 4 W CB 1.899 31.416 29.460 0.095 0.000 1.412 4 W HN 1.208 8.926 8.180 -0.553 0.131 0.490 5 T N 0.982 115.711 114.554 0.293 0.000 2.937 5 T HA 0.586 5.262 4.350 0.137 -0.243 0.297 5 T C -1.657 173.203 174.700 0.267 0.000 0.991 5 T CA -0.890 61.321 62.100 0.185 0.000 0.990 5 T CB 2.014 70.927 68.868 0.074 0.000 0.991 5 T HN 0.075 8.497 8.240 0.303 0.000 0.440 6 Y N 6.393 126.784 120.300 0.151 0.000 2.441 6 Y HA 0.110 4.722 4.550 0.104 0.000 0.334 6 Y C -0.961 174.997 175.900 0.096 0.000 1.061 6 Y CA 0.120 58.301 58.100 0.136 0.000 1.032 6 Y CB 3.038 41.623 38.460 0.208 0.000 1.266 6 Y HN 0.507 8.837 8.280 0.260 0.106 0.441 7 N N 7.111 125.686 118.700 -0.208 0.000 2.800 7 N HA -0.319 4.335 4.740 -0.144 0.000 0.250 7 N C -0.095 175.329 175.510 -0.144 0.000 1.078 7 N CA 0.605 53.506 53.050 -0.248 0.000 0.804 7 N CB -0.435 37.743 38.487 -0.514 0.000 1.135 7 N HN 0.825 9.196 8.380 -0.014 0.000 0.565 8 G N -5.795 102.954 108.800 -0.086 0.000 2.175 8 G HA2 -0.410 3.521 3.960 -0.047 0.000 0.244 8 G HA3 -0.410 3.508 3.960 -0.070 0.000 0.244 8 G C -1.120 173.720 174.900 -0.101 0.000 0.982 8 G CA -0.166 44.891 45.100 -0.071 0.000 0.641 8 G HN -0.044 8.155 8.290 -0.049 0.061 0.527 9 I N 2.824 123.321 120.570 -0.121 0.000 2.297 9 I HA 0.094 4.119 4.170 -0.242 0.000 0.291 9 I C -0.612 175.328 176.117 -0.296 0.000 1.033 9 I CA -1.326 59.839 61.300 -0.225 0.000 1.253 9 I CB -0.792 37.092 38.000 -0.194 0.000 1.396 9 I HN -0.273 7.661 8.210 -0.111 0.210 0.476 10 T N 9.977 124.320 114.554 -0.351 0.000 2.869 10 T HA 0.114 4.463 4.350 -0.195 -0.116 0.295 10 T C -0.767 173.573 174.700 -0.599 0.000 0.987 10 T CA 0.399 62.303 62.100 -0.326 0.000 1.109 10 T CB 0.603 69.344 68.868 -0.212 0.000 0.932 10 T HN 0.366 8.423 8.240 -0.305 0.000 0.518 11 Y N 4.967 124.984 120.300 -0.471 0.000 2.333 11 Y HA 0.117 4.262 4.550 -0.675 0.000 0.324 11 Y C -1.675 173.499 175.900 -1.210 0.000 1.033 11 Y CA -1.026 56.491 58.100 -0.972 0.000 1.224 11 Y CB 2.877 40.304 38.460 -1.721 0.000 1.120 11 Y HN 1.063 9.040 8.280 -0.333 0.104 0.457 12 E N 6.676 126.566 120.200 -0.518 0.000 2.026 12 E HA 0.190 4.509 4.350 -0.280 -0.137 0.253 12 E C -0.312 176.211 176.600 -0.128 0.000 1.056 12 E CA -1.437 54.782 56.400 -0.302 0.000 0.927 12 E CB -0.554 29.056 29.700 -0.150 0.000 1.172 12 E HN 0.397 8.544 8.360 -0.355 0.000 0.445 13 G N 2.838 111.650 108.800 0.020 0.000 2.739 13 G HA2 -0.307 3.920 3.960 0.445 0.000 0.216 13 G HA3 -0.307 4.155 3.960 0.836 0.000 0.216 13 G C -0.568 174.463 174.900 0.218 0.000 1.298 13 G CA 1.306 46.672 45.100 0.443 0.000 0.804 13 G HN -0.156 7.969 8.290 -0.214 0.037 0.623 14 R N 0.000 120.628 120.500 0.213 0.000 2.786 14 R HA 0.000 4.399 4.340 0.098 0.000 0.208 14 R CA 0.000 56.171 56.100 0.118 0.000 0.921 14 R CB 0.000 30.366 30.300 0.110 0.000 0.687 14 R HN 0.000 8.448 8.270 0.297 0.000 0.535