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 2hsq_1_B DATA FIRST_RESID 565 DATA SEQUENCE AIYEKAKEVS SALSKVLSKI DDT 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 565 A HA 0.000 nan 4.320 nan 0.000 0.244 565 A C 0.000 177.608 177.584 0.040 0.000 1.274 565 A CA 0.000 52.065 52.037 0.046 0.000 0.836 565 A CB 0.000 19.015 19.000 0.025 0.000 0.831 566 I N -0.173 120.409 120.570 0.019 0.000 2.069 566 I HA -0.276 3.894 4.170 0.000 0.000 0.237 566 I C 2.117 178.198 176.117 -0.059 0.000 1.053 566 I CA 2.146 63.411 61.300 -0.058 0.000 1.311 566 I CB -0.378 37.534 38.000 -0.146 0.000 1.030 566 I HN 0.504 nan 8.210 nan 0.000 0.398 567 Y N 0.122 120.422 120.300 -0.000 0.000 2.538 567 Y HA -0.254 4.296 4.550 -0.000 0.000 0.287 567 Y C 2.368 178.268 175.900 -0.000 0.000 1.157 567 Y CA 1.161 59.261 58.100 -0.000 0.000 1.338 567 Y CB -0.278 38.182 38.460 -0.000 0.000 0.970 567 Y HN 0.237 nan 8.280 nan 0.000 0.564 568 E N 0.500 120.774 120.200 0.124 0.000 2.034 568 E HA -0.077 4.273 4.350 0.000 0.000 0.192 568 E C 1.978 178.602 176.600 0.040 0.000 0.963 568 E CA 0.875 57.320 56.400 0.074 0.000 0.831 568 E CB -0.121 29.613 29.700 0.056 0.000 0.801 568 E HN 0.169 nan 8.360 nan 0.000 0.463 569 K N 0.897 121.309 120.400 0.021 0.000 2.173 569 K HA -0.163 4.157 4.320 0.000 0.000 0.207 569 K C 2.021 178.621 176.600 -0.000 0.000 1.046 569 K CA 1.193 57.483 56.287 0.006 0.000 0.929 569 K CB -0.404 32.093 32.500 -0.005 0.000 0.720 569 K HN 0.146 nan 8.250 nan 0.000 0.453 570 A N 2.144 124.960 122.820 -0.007 0.000 1.845 570 A HA -0.211 4.109 4.320 0.000 0.000 0.215 570 A C 2.247 179.836 177.584 0.009 0.000 1.195 570 A CA 1.898 53.925 52.037 -0.015 0.000 0.616 570 A CB -0.524 18.448 19.000 -0.047 0.000 0.832 570 A HN 0.306 nan 8.150 nan 0.000 0.443 571 K N -0.171 120.248 120.400 0.033 0.000 2.160 571 K HA -0.208 4.112 4.320 0.000 0.000 0.206 571 K C 1.896 178.509 176.600 0.023 0.000 1.047 571 K CA 1.686 57.995 56.287 0.037 0.000 0.930 571 K CB -0.123 32.408 32.500 0.052 0.000 0.720 571 K HN 0.624 nan 8.250 nan 0.000 0.450 572 E N 0.269 120.480 120.200 0.018 0.000 2.017 572 E HA -0.196 4.154 4.350 0.000 0.000 0.193 572 E C 2.154 178.758 176.600 0.008 0.000 0.997 572 E CA 1.752 58.159 56.400 0.012 0.000 0.804 572 E CB -0.573 29.133 29.700 0.010 0.000 0.757 572 E HN 0.371 nan 8.360 nan 0.000 0.448 573 V N 0.850 120.767 119.914 0.004 0.000 2.490 573 V HA -0.230 3.890 4.120 0.000 0.000 0.250 573 V C 2.588 178.684 176.094 0.003 0.000 1.061 573 V CA 2.457 64.758 62.300 0.001 0.000 1.064 573 V CB -0.455 31.365 31.823 -0.004 0.000 0.670 573 V HN 0.280 nan 8.190 nan 0.000 0.461 574 S N 1.093 116.796 115.700 0.005 0.000 2.365 574 S HA -0.241 4.229 4.470 0.000 0.000 0.225 574 S C 2.064 176.668 174.600 0.008 0.000 1.039 574 S CA 2.442 60.646 58.200 0.008 0.000 1.033 574 S CB -0.931 62.278 63.200 0.014 0.000 0.887 574 S HN 0.770 nan 8.310 nan 0.000 0.447 575 S N 2.157 117.862 115.700 0.009 0.000 2.357 575 S HA 0.199 4.669 4.470 0.000 0.000 0.221 575 S C 2.410 177.014 174.600 0.005 0.000 1.031 575 S CA 0.919 59.123 58.200 0.008 0.000 0.982 575 S CB -1.039 62.166 63.200 0.009 0.000 0.853 575 S HN 0.821 nan 8.310 nan 0.000 0.458 576 A N 1.428 124.251 122.820 0.005 0.000 1.986 576 A HA -0.081 4.239 4.320 0.000 0.000 0.220 576 A C 2.071 179.657 177.584 0.002 0.000 1.171 576 A CA 1.182 53.221 52.037 0.003 0.000 0.640 576 A CB -0.648 18.354 19.000 0.002 0.000 0.811 576 A HN 0.461 nan 8.150 nan 0.000 0.451 577 L N -1.359 119.865 121.223 0.002 0.000 2.127 577 L HA -0.041 4.299 4.340 0.000 0.000 0.203 577 L C 2.633 179.504 176.870 0.002 0.000 1.080 577 L CA 1.595 56.436 54.840 0.002 0.000 0.768 577 L CB -0.412 41.648 42.059 0.001 0.000 0.924 577 L HN 0.438 nan 8.230 nan 0.000 0.444 578 S N -0.270 115.432 115.700 0.003 0.000 2.442 578 S HA -0.208 4.262 4.470 0.000 0.000 0.236 578 S C 1.782 176.384 174.600 0.003 0.000 1.007 578 S CA 1.322 59.524 58.200 0.004 0.000 0.965 578 S CB -0.005 63.198 63.200 0.005 0.000 0.773 578 S HN 0.239 nan 8.310 nan 0.000 0.504 579 K N 0.109 120.511 120.400 0.003 0.000 2.365 579 K HA 0.223 4.543 4.320 0.000 0.000 0.197 579 K C 1.602 178.203 176.600 0.002 0.000 1.042 579 K CA 0.366 56.654 56.287 0.003 0.000 0.987 579 K CB -0.009 32.492 32.500 0.003 0.000 0.779 579 K HN 0.166 nan 8.250 nan 0.000 0.484 580 V N 0.579 120.494 119.914 0.002 0.000 2.500 580 V HA -0.078 4.042 4.120 0.000 0.000 0.243 580 V C 1.584 177.679 176.094 0.001 0.000 1.039 580 V CA 1.078 63.379 62.300 0.001 0.000 1.053 580 V CB -0.150 31.674 31.823 0.001 0.000 0.695 580 V HN 0.239 nan 8.190 nan 0.000 0.463 581 L N -0.494 120.730 121.223 0.001 0.000 2.549 581 L HA -0.042 4.298 4.340 0.000 0.000 0.229 581 L C 2.231 179.101 176.870 0.002 0.000 1.158 581 L CA 0.776 55.617 54.840 0.001 0.000 0.842 581 L CB -0.778 41.282 42.059 0.002 0.000 0.952 581 L HN 0.237 nan 8.230 nan 0.000 0.452 582 S N -0.002 115.699 115.700 0.002 0.000 2.461 582 S HA -0.043 4.427 4.470 0.000 0.000 0.228 582 S C 1.690 176.291 174.600 0.001 0.000 1.005 582 S CA 0.839 59.040 58.200 0.002 0.000 0.942 582 S CB 0.069 63.270 63.200 0.002 0.000 0.776 582 S HN 0.289 nan 8.310 nan 0.000 0.514 583 K N 0.907 121.308 120.400 0.001 0.000 2.458 583 K HA 0.257 4.577 4.320 0.000 0.000 0.194 583 K C 0.652 177.252 176.600 0.001 0.000 1.024 583 K CA 0.165 56.452 56.287 0.001 0.000 1.108 583 K CB 0.109 32.610 32.500 0.001 0.000 0.846 583 K HN 0.201 nan 8.250 nan 0.000 0.518 584 I N 0.784 121.355 120.570 0.001 0.000 3.427 584 I HA 0.043 4.213 4.170 0.000 0.000 0.288 584 I C 0.238 176.355 176.117 0.001 0.000 1.249 584 I CA 0.499 61.799 61.300 0.001 0.000 1.421 584 I CB -0.814 37.187 38.000 0.001 0.000 1.086 584 I HN 0.224 nan 8.210 nan 0.000 0.448 585 D N -0.931 119.470 120.400 0.001 0.000 2.912 585 D HA 0.008 4.648 4.640 0.000 0.000 0.263 585 D C -1.101 175.200 176.300 0.001 0.000 1.152 585 D CA -0.176 53.825 54.000 0.001 0.000 0.728 585 D CB 1.505 42.305 40.800 0.001 0.000 1.337 585 D HN -0.131 nan 8.370 nan 0.000 0.435 586 D N 0.250 120.650 120.400 0.001 0.000 2.619 586 D HA 0.143 4.783 4.640 0.000 0.000 0.300 586 D C -0.148 176.153 176.300 0.001 0.000 1.502 586 D CA 1.609 55.610 54.000 0.001 0.000 0.865 586 D CB 0.583 41.383 40.800 0.001 0.000 1.343 586 D HN 0.950 nan 8.370 nan 0.000 0.447 587 T N 0.000 114.555 114.554 0.001 0.000 3.816 587 T HA 0.000 4.350 4.350 0.000 0.000 0.228 587 T CA 0.000 62.100 62.100 0.001 0.000 1.349 587 T CB 0.000 68.869 68.868 0.001 0.000 0.612 587 T HN 0.000 nan 8.240 nan 0.000 0.658