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 2ibf_1_D DATA FIRST_RESID 567 DATA SEQUENCE YEKAKEVSSA LSKVLSKID 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 567 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 567 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 567 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 567 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 568 E N 1.141 121.455 120.200 0.191 0.000 2.516 568 E HA -0.033 4.317 4.350 -0.000 0.000 0.199 568 E C 1.103 177.729 176.600 0.043 0.000 1.069 568 E CA 0.259 56.716 56.400 0.096 0.000 0.876 568 E CB 0.123 29.857 29.700 0.057 0.000 0.843 568 E HN 0.547 nan 8.360 nan 0.000 0.530 569 K N 0.801 121.202 120.400 0.001 0.000 2.015 569 K HA -0.168 4.152 4.320 -0.000 0.000 0.216 569 K C 2.027 178.542 176.600 -0.141 0.000 1.052 569 K CA 1.525 57.708 56.287 -0.172 0.000 0.937 569 K CB -0.631 31.548 32.500 -0.534 0.000 0.719 569 K HN 0.152 nan 8.250 nan 0.000 0.446 570 A N 2.291 125.043 122.820 -0.113 0.000 1.972 570 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 570 A C 2.160 179.738 177.584 -0.010 0.000 1.169 570 A CA 1.849 53.858 52.037 -0.046 0.000 0.635 570 A CB -0.359 18.658 19.000 0.027 0.000 0.810 570 A HN 0.320 nan 8.150 nan 0.000 0.446 571 K N -0.244 120.164 120.400 0.014 0.000 2.103 571 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 571 K C 1.676 178.276 176.600 0.000 0.000 1.052 571 K CA 1.721 58.017 56.287 0.015 0.000 0.945 571 K CB -0.257 32.261 32.500 0.029 0.000 0.722 571 K HN 0.319 nan 8.250 nan 0.000 0.443 572 E N 1.247 121.441 120.200 -0.009 0.000 2.072 572 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 572 E C 2.112 178.699 176.600 -0.023 0.000 0.982 572 E CA 0.662 57.053 56.400 -0.015 0.000 0.803 572 E CB -0.467 29.221 29.700 -0.020 0.000 0.755 572 E HN 0.112 nan 8.360 nan 0.000 0.453 573 V N 1.002 120.894 119.914 -0.036 0.000 2.324 573 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 573 V C 2.235 178.316 176.094 -0.023 0.000 1.060 573 V CA 2.424 64.701 62.300 -0.037 0.000 1.042 573 V CB -0.455 31.337 31.823 -0.052 0.000 0.650 573 V HN 0.313 nan 8.190 nan 0.000 0.450 574 S N -0.346 115.344 115.700 -0.017 0.000 2.338 574 S HA -0.225 4.245 4.470 -0.000 0.000 0.218 574 S C 2.165 176.761 174.600 -0.007 0.000 1.032 574 S CA 1.650 59.845 58.200 -0.009 0.000 0.999 574 S CB -0.866 62.332 63.200 -0.004 0.000 0.905 574 S HN 0.720 nan 8.310 nan 0.000 0.439 575 S N 2.641 118.337 115.700 -0.006 0.000 2.380 575 S HA -0.193 4.276 4.470 -0.000 0.000 0.229 575 S C 2.030 176.626 174.600 -0.006 0.000 1.043 575 S CA 1.505 59.703 58.200 -0.004 0.000 1.038 575 S CB -0.776 62.422 63.200 -0.002 0.000 0.872 575 S HN 0.601 nan 8.310 nan 0.000 0.456 576 A N 1.192 124.006 122.820 -0.009 0.000 1.898 576 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 576 A C 2.255 179.834 177.584 -0.009 0.000 1.181 576 A CA 1.554 53.585 52.037 -0.010 0.000 0.620 576 A CB -0.879 18.113 19.000 -0.014 0.000 0.819 576 A HN 0.668 nan 8.150 nan 0.000 0.442 577 L N -0.015 121.202 121.223 -0.010 0.000 2.093 577 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 577 L C 2.403 179.269 176.870 -0.006 0.000 1.085 577 L CA 2.456 57.291 54.840 -0.009 0.000 0.755 577 L CB -0.454 41.600 42.059 -0.009 0.000 0.904 577 L HN 0.285 nan 8.230 nan 0.000 0.435 578 S N 0.050 115.747 115.700 -0.005 0.000 2.348 578 S HA -0.255 4.215 4.470 -0.000 0.000 0.221 578 S C 1.910 176.508 174.600 -0.003 0.000 1.033 578 S CA 1.683 59.881 58.200 -0.003 0.000 1.010 578 S CB -0.503 62.695 63.200 -0.002 0.000 0.891 578 S HN 0.545 nan 8.310 nan 0.000 0.442 579 K N 1.388 121.786 120.400 -0.004 0.000 2.113 579 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 579 K C 1.907 178.505 176.600 -0.003 0.000 1.047 579 K CA 1.463 57.748 56.287 -0.003 0.000 0.928 579 K CB -0.303 32.195 32.500 -0.004 0.000 0.716 579 K HN 0.212 nan 8.250 nan 0.000 0.446 580 V N 1.331 121.242 119.914 -0.004 0.000 2.270 580 V HA -0.226 3.893 4.120 -0.000 0.000 0.245 580 V C 2.345 178.437 176.094 -0.004 0.000 1.043 580 V CA 1.409 63.706 62.300 -0.004 0.000 1.014 580 V CB -0.389 31.431 31.823 -0.006 0.000 0.645 580 V HN 0.243 nan 8.190 nan 0.000 0.447 581 L N 0.572 121.793 121.223 -0.004 0.000 2.079 581 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 581 L C 2.602 179.470 176.870 -0.002 0.000 1.081 581 L CA 2.136 56.975 54.840 -0.003 0.000 0.752 581 L CB -0.754 41.304 42.059 -0.003 0.000 0.896 581 L HN 0.355 nan 8.230 nan 0.000 0.433 582 S N -1.174 114.524 115.700 -0.002 0.000 2.382 582 S HA -0.144 4.325 4.470 -0.000 0.000 0.228 582 S C 1.957 176.556 174.600 -0.002 0.000 1.027 582 S CA 0.858 59.057 58.200 -0.002 0.000 0.991 582 S CB -0.198 63.001 63.200 -0.002 0.000 0.823 582 S HN 0.331 nan 8.310 nan 0.000 0.469 583 K N 0.977 121.376 120.400 -0.002 0.000 2.031 583 K HA 0.138 4.457 4.320 -0.000 0.000 0.205 583 K C 1.925 178.524 176.600 -0.002 0.000 1.049 583 K CA 0.740 57.025 56.287 -0.002 0.000 0.939 583 K CB -0.551 31.947 32.500 -0.002 0.000 0.717 583 K HN 0.267 nan 8.250 nan 0.000 0.438 584 I N 1.960 122.529 120.570 -0.002 0.000 2.657 584 I HA -0.209 3.961 4.170 -0.000 0.000 0.261 584 I C 1.181 177.297 176.117 -0.002 0.000 1.212 584 I CA 0.901 62.200 61.300 -0.002 0.000 1.453 584 I CB -0.442 37.556 38.000 -0.003 0.000 1.092 584 I HN 0.117 nan 8.210 nan 0.000 0.452 585 D N 0.000 120.399 120.400 -0.002 0.000 6.856 585 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 585 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 585 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 585 D HN 0.000 nan 8.370 nan 0.000 0.683