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 2koh_1_B DATA FIRST_RESID 769 DATA SEQUENCE MLAELYGSDP QEELII 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 769 M HA 0.000 4.485 4.480 0.009 0.000 0.227 769 M C 0.000 176.307 176.300 0.012 0.000 1.140 769 M CA 0.000 55.306 55.300 0.009 0.000 0.988 769 M CB 0.000 32.604 32.600 0.007 0.000 1.302 770 L N 0.661 121.893 121.223 0.014 0.000 2.331 770 L HA 0.253 4.602 4.340 0.015 0.000 0.268 770 L C -0.396 176.489 176.870 0.026 0.000 1.015 770 L CA -0.404 54.447 54.840 0.018 0.000 0.807 770 L CB 0.803 42.872 42.059 0.017 0.000 1.293 770 L HN -0.478 7.760 8.230 0.014 0.000 0.451 771 A N 0.407 123.248 122.820 0.034 0.000 2.026 771 A HA -0.129 4.228 4.320 0.061 0.000 0.259 771 A C -0.923 176.692 177.584 0.053 0.000 1.374 771 A CA 0.307 52.377 52.037 0.055 0.000 0.717 771 A CB -0.700 18.341 19.000 0.068 0.000 1.187 771 A HN -0.001 8.165 8.150 0.027 0.000 0.296 772 E N 2.323 122.552 120.200 0.048 0.000 2.210 772 E HA 0.130 4.507 4.350 0.045 0.000 0.266 772 E C -0.333 176.300 176.600 0.055 0.000 0.883 772 E CA -0.807 55.619 56.400 0.044 0.000 0.761 772 E CB 1.040 30.756 29.700 0.027 0.000 1.156 772 E HN -0.050 8.335 8.360 0.041 0.000 0.412 773 L N 2.979 124.242 121.223 0.066 0.000 5.699 773 L HA -0.277 4.114 4.340 0.085 0.000 0.276 773 L C -1.651 175.324 176.870 0.175 0.000 1.125 773 L CA 0.699 55.592 54.840 0.088 0.000 1.287 773 L CB -0.192 41.898 42.059 0.053 0.000 2.083 773 L HN 0.399 8.661 8.230 0.054 0.000 0.864 774 Y N -0.119 120.181 120.300 -0.000 0.000 2.287 774 Y HA 0.074 4.624 4.550 -0.000 0.000 0.321 774 Y C -1.093 174.807 175.900 -0.000 0.000 1.173 774 Y CA 0.218 58.318 58.100 -0.000 0.000 1.124 774 Y CB 0.942 39.402 38.460 -0.000 0.000 1.201 774 Y HN 0.043 8.411 8.280 0.148 0.000 0.421 775 G N 6.375 114.957 108.800 -0.363 0.000 2.352 775 G HA2 -0.134 3.609 3.960 -0.362 0.000 0.303 775 G HA3 -0.134 3.856 3.960 -0.128 -0.107 0.303 775 G C -1.807 172.975 174.900 -0.197 0.000 1.593 775 G CA -0.004 44.935 45.100 -0.268 0.000 0.963 775 G HN -0.315 7.718 8.290 -0.429 0.000 0.685 776 S N 1.552 117.157 115.700 -0.160 0.000 3.036 776 S HA 0.221 4.625 4.470 -0.111 0.000 0.301 776 S C -1.079 173.481 174.600 -0.067 0.000 1.205 776 S CA 0.100 58.235 58.200 -0.108 0.000 0.999 776 S CB -0.100 63.043 63.200 -0.095 0.000 1.337 776 S HN 0.082 8.298 8.310 -0.157 0.000 0.515 777 D N 4.860 125.227 120.400 -0.056 0.000 2.879 777 D HA 0.381 5.002 4.640 -0.031 0.000 0.236 777 D C -1.622 174.662 176.300 -0.027 0.000 1.171 777 D CA -1.512 52.467 54.000 -0.035 0.000 0.868 777 D CB 2.862 43.646 40.800 -0.027 0.000 1.598 777 D HN -0.636 7.697 8.370 -0.062 0.000 0.497 778 P HA 0.068 4.478 4.420 -0.015 0.000 0.262 778 P C -1.411 175.883 177.300 -0.010 0.000 1.304 778 P CA -0.015 63.076 63.100 -0.015 0.000 0.859 778 P CB 0.605 32.297 31.700 -0.014 0.000 1.310 779 Q N -1.476 118.318 119.800 -0.010 0.000 2.397 779 Q HA -0.225 4.112 4.340 -0.005 0.000 0.339 779 Q C -0.816 175.181 176.000 -0.005 0.000 1.314 779 Q CA 0.432 56.232 55.803 -0.006 0.000 0.927 779 Q CB -1.229 27.508 28.738 -0.003 0.000 1.037 779 Q HN 0.143 8.292 8.270 -0.013 0.114 0.305 780 E N 0.167 120.364 120.200 -0.005 0.000 2.081 780 E HA -0.187 4.160 4.350 -0.005 0.000 0.270 780 E C -0.509 176.089 176.600 -0.003 0.000 1.180 780 E CA 0.382 56.779 56.400 -0.004 0.000 0.926 780 E CB -0.209 29.488 29.700 -0.005 0.000 1.035 780 E HN 0.187 8.544 8.360 -0.006 0.000 0.418 781 E N 3.487 123.685 120.200 -0.002 0.000 2.212 781 E HA 0.205 4.554 4.350 -0.001 0.000 0.270 781 E C -1.261 175.338 176.600 -0.002 0.000 0.956 781 E CA -0.625 55.774 56.400 -0.002 0.000 0.825 781 E CB 1.446 31.145 29.700 -0.001 0.000 1.167 781 E HN 0.050 8.408 8.360 -0.003 0.000 0.400 782 L N 3.319 124.541 121.223 -0.001 0.000 2.436 782 L HA 0.313 4.652 4.340 -0.001 0.000 0.268 782 L C -1.136 175.734 176.870 -0.001 0.000 0.974 782 L CA -0.503 54.337 54.840 -0.001 0.000 0.826 782 L CB 1.421 43.480 42.059 -0.001 0.000 1.291 782 L HN 0.277 8.506 8.230 -0.001 0.000 0.406 783 I N 4.599 125.169 120.570 -0.001 0.000 2.354 783 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 783 I C -0.095 176.022 176.117 -0.000 0.000 0.989 783 I CA -0.413 60.887 61.300 -0.000 0.000 1.188 783 I CB 0.641 38.641 38.000 -0.000 0.000 1.342 783 I HN -0.040 8.170 8.210 -0.001 0.000 0.457 784 I N 0.000 120.570 120.570 -0.000 0.000 2.984 784 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 784 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 784 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 784 I HN 0.000 8.210 8.210 -0.000 0.000 0.494