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 1ejh_1_E DATA FIRST_RESID 622 DATA SEQUENCE KQYDREFLLD FQFM 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 622 K HA 0.000 nan 4.320 nan 0.000 0.191 622 K C 0.000 176.410 176.600 -0.316 0.000 0.988 622 K CA 0.000 56.136 56.287 -0.251 0.000 0.838 622 K CB 0.000 32.415 32.500 -0.142 0.000 1.064 623 Q N 1.334 120.864 119.800 -0.450 0.000 2.241 623 Q HA 0.584 4.924 4.340 0.000 0.000 0.262 623 Q C -1.040 174.564 176.000 -0.659 0.000 1.014 623 Q CA -0.976 54.621 55.803 -0.343 0.000 0.885 623 Q CB 1.899 30.513 28.738 -0.206 0.000 1.311 623 Q HN 0.381 nan 8.270 nan 0.000 0.461 624 Y N -0.429 119.819 120.300 -0.087 0.000 2.441 624 Y HA 0.146 4.696 4.550 0.000 0.000 0.334 624 Y C -0.557 175.342 175.900 -0.002 0.000 1.061 624 Y CA -1.031 57.012 58.100 -0.096 0.000 1.032 624 Y CB 1.775 40.227 38.460 -0.013 0.000 1.266 624 Y HN 0.567 nan 8.280 nan 0.000 0.441 625 D N 2.354 122.859 120.400 0.175 0.000 2.362 625 D HA 0.058 4.698 4.640 0.000 0.000 0.242 625 D C 1.224 177.664 176.300 0.233 0.000 1.132 625 D CA 0.074 54.176 54.000 0.170 0.000 0.907 625 D CB 1.151 42.047 40.800 0.159 0.000 1.195 625 D HN 0.804 nan 8.370 nan 0.000 0.429 626 R N 2.197 122.790 120.500 0.156 0.000 2.096 626 R HA -0.250 4.090 4.340 0.000 0.000 0.240 626 R C 2.052 178.442 176.300 0.149 0.000 1.139 626 R CA 2.511 58.690 56.100 0.132 0.000 0.952 626 R CB -0.426 29.926 30.300 0.088 0.000 0.854 626 R HN 0.587 nan 8.270 nan 0.000 0.436 627 E N 0.547 120.839 120.200 0.152 0.000 2.110 627 E HA -0.226 4.124 4.350 0.000 0.000 0.193 627 E C 1.654 178.362 176.600 0.180 0.000 0.988 627 E CA 1.395 57.877 56.400 0.136 0.000 0.804 627 E CB -0.972 28.801 29.700 0.121 0.000 0.745 627 E HN 0.579 nan 8.360 nan 0.000 0.458 628 F N 0.669 120.695 119.950 0.127 0.000 2.102 628 F HA -0.050 4.477 4.527 0.000 0.000 0.298 628 F C 2.307 178.259 175.800 0.255 0.000 1.105 628 F CA 1.786 59.907 58.000 0.202 0.000 1.239 628 F CB -0.165 38.982 39.000 0.246 0.000 0.991 628 F HN 0.159 nan 8.300 nan 0.000 0.474 629 L N -0.117 121.321 121.223 0.358 0.000 2.042 629 L HA -0.269 4.071 4.340 0.000 0.000 0.210 629 L C 2.423 179.353 176.870 0.099 0.000 1.076 629 L CA 1.333 56.284 54.840 0.185 0.000 0.749 629 L CB -0.817 41.317 42.059 0.125 0.000 0.893 629 L HN 0.224 nan 8.230 nan 0.000 0.432 630 L N -0.694 120.568 121.223 0.065 0.000 2.191 630 L HA -0.201 4.139 4.340 0.000 0.000 0.212 630 L C 1.923 178.768 176.870 -0.041 0.000 1.103 630 L CA 0.691 55.534 54.840 0.006 0.000 0.769 630 L CB -0.559 41.517 42.059 0.028 0.000 0.908 630 L HN 0.265 nan 8.230 nan 0.000 0.438 631 D N -0.293 120.052 120.400 -0.091 0.000 2.310 631 D HA -0.123 4.517 4.640 0.000 0.000 0.212 631 D C 1.695 177.733 176.300 -0.436 0.000 0.965 631 D CA 1.236 55.073 54.000 -0.271 0.000 0.879 631 D CB 0.091 40.628 40.800 -0.438 0.000 0.921 631 D HN 0.300 nan 8.370 nan 0.000 0.510 632 F N 0.253 120.063 119.950 -0.234 0.000 2.749 632 F HA 0.127 4.654 4.527 -0.000 0.000 0.300 632 F C 2.322 177.993 175.800 -0.216 0.000 1.103 632 F CA -0.134 57.736 58.000 -0.215 0.000 1.342 632 F CB 0.053 38.908 39.000 -0.241 0.000 1.098 632 F HN -0.142 nan 8.300 nan 0.000 0.586 633 Q N 0.264 119.961 119.800 -0.171 0.000 2.135 633 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 633 Q C 1.028 176.647 176.000 -0.633 0.000 0.981 633 Q CA 2.154 57.673 55.803 -0.473 0.000 0.856 633 Q CB -0.136 28.146 28.738 -0.759 0.000 0.902 633 Q HN 0.469 nan 8.270 nan 0.000 0.425 634 F N -0.996 118.935 119.950 -0.032 0.000 2.706 634 F HA 0.301 4.828 4.527 -0.000 0.000 0.313 634 F C 0.908 176.681 175.800 -0.045 0.000 1.096 634 F CA -0.704 57.276 58.000 -0.034 0.000 1.219 634 F CB 0.304 39.282 39.000 -0.038 0.000 1.051 634 F HN -0.021 nan 8.300 nan 0.000 0.568 635 M N 0.000 119.632 119.600 0.054 0.000 2.572 635 M HA 0.000 4.480 4.480 0.000 0.000 0.227 635 M CA 0.000 55.301 55.300 0.002 0.000 0.988 635 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 635 M HN 0.000 nan 8.290 nan 0.000 0.411