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 1ydi_1_B DATA FIRST_RESID 741 DATA SEQUENCE VGWEQLLTTI ARTINEVENQ ILTR 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 741 V HA 0.000 nan 4.120 nan 0.000 0.244 741 V C 0.000 175.996 176.094 -0.164 0.000 1.182 741 V CA 0.000 62.228 62.300 -0.119 0.000 1.235 741 V CB 0.000 31.737 31.823 -0.143 0.000 1.184 742 G N 1.334 110.043 108.800 -0.152 0.000 2.730 742 G HA2 0.566 4.526 3.960 0.000 0.000 0.289 742 G HA3 0.566 4.526 3.960 0.000 0.000 0.289 742 G C -0.368 174.436 174.900 -0.161 0.000 1.341 742 G CA -0.497 44.508 45.100 -0.159 0.000 0.932 742 G HN 0.698 nan 8.290 nan 0.000 0.481 743 W N -0.459 120.841 121.300 -0.000 0.000 2.358 743 W HA 0.003 4.663 4.660 -0.000 0.000 0.303 743 W C 2.545 179.064 176.519 -0.000 0.000 1.208 743 W CA 1.258 58.603 57.345 -0.000 0.000 1.274 743 W CB 0.230 29.690 29.460 -0.000 0.000 1.138 743 W HN 0.710 nan 8.180 nan 0.000 0.515 744 E N -0.048 120.282 120.200 0.216 0.000 2.085 744 E HA -0.328 4.022 4.350 0.000 0.000 0.194 744 E C 2.034 178.685 176.600 0.085 0.000 0.994 744 E CA 1.660 58.137 56.400 0.128 0.000 0.801 744 E CB -0.419 29.333 29.700 0.086 0.000 0.743 744 E HN 0.401 nan 8.360 nan 0.000 0.453 745 Q N 0.711 120.541 119.800 0.050 0.000 2.079 745 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 745 Q C 2.288 178.300 176.000 0.020 0.000 0.974 745 Q CA 1.027 56.841 55.803 0.019 0.000 0.840 745 Q CB -0.069 28.662 28.738 -0.011 0.000 0.898 745 Q HN 0.255 nan 8.270 nan 0.000 0.430 746 L N 0.611 121.844 121.223 0.016 0.000 2.046 746 L HA -0.136 4.204 4.340 0.000 0.000 0.208 746 L C 1.990 178.909 176.870 0.082 0.000 1.077 746 L CA 1.616 56.470 54.840 0.022 0.000 0.747 746 L CB -0.451 41.593 42.059 -0.024 0.000 0.896 746 L HN 0.340 nan 8.230 nan 0.000 0.432 747 L N -1.146 120.154 121.223 0.129 0.000 2.083 747 L HA -0.190 4.150 4.340 0.000 0.000 0.209 747 L C 2.338 179.247 176.870 0.066 0.000 1.083 747 L CA 1.644 56.551 54.840 0.112 0.000 0.752 747 L CB -1.053 41.079 42.059 0.121 0.000 0.899 747 L HN 0.270 nan 8.230 nan 0.000 0.433 748 T N -1.226 113.360 114.554 0.053 0.000 2.746 748 T HA -0.176 4.174 4.350 0.000 0.000 0.267 748 T C 1.910 176.626 174.700 0.027 0.000 1.039 748 T CA 1.904 64.025 62.100 0.034 0.000 1.142 748 T CB -0.263 68.622 68.868 0.028 0.000 0.866 748 T HN 0.346 nan 8.240 nan 0.000 0.444 749 T N 2.106 116.676 114.554 0.026 0.000 2.708 749 T HA 0.018 4.368 4.350 0.000 0.000 0.266 749 T C 1.978 176.692 174.700 0.022 0.000 1.037 749 T CA 0.927 63.037 62.100 0.018 0.000 1.146 749 T CB -0.412 68.462 68.868 0.009 0.000 0.865 749 T HN 0.310 nan 8.240 nan 0.000 0.435 750 I N 1.250 121.841 120.570 0.034 0.000 2.179 750 I HA -0.206 3.964 4.170 0.000 0.000 0.242 750 I C 2.905 179.039 176.117 0.028 0.000 1.088 750 I CA 1.171 62.492 61.300 0.035 0.000 1.357 750 I CB -0.463 37.568 38.000 0.052 0.000 1.051 750 I HN 0.201 nan 8.210 nan 0.000 0.409 751 A N 0.654 123.491 122.820 0.028 0.000 1.902 751 A HA -0.265 4.055 4.320 0.000 0.000 0.217 751 A C 2.430 180.024 177.584 0.016 0.000 1.181 751 A CA 1.934 53.984 52.037 0.022 0.000 0.623 751 A CB -0.671 18.342 19.000 0.022 0.000 0.818 751 A HN 0.375 nan 8.150 nan 0.000 0.443 752 R N -0.870 119.639 120.500 0.016 0.000 2.081 752 R HA -0.112 4.228 4.340 0.000 0.000 0.235 752 R C 2.112 178.418 176.300 0.010 0.000 1.131 752 R CA 2.006 58.113 56.100 0.012 0.000 0.960 752 R CB -0.596 29.710 30.300 0.010 0.000 0.856 752 R HN 0.480 nan 8.270 nan 0.000 0.436 753 T N 1.658 116.219 114.554 0.012 0.000 2.746 753 T HA -0.101 4.249 4.350 0.000 0.000 0.267 753 T C 1.781 176.487 174.700 0.010 0.000 1.039 753 T CA 1.204 63.310 62.100 0.010 0.000 1.142 753 T CB -0.070 68.805 68.868 0.012 0.000 0.866 753 T HN 0.128 nan 8.240 nan 0.000 0.444 754 I N 2.192 122.770 120.570 0.012 0.000 2.226 754 I HA -0.123 4.047 4.170 0.000 0.000 0.245 754 I C 2.164 178.287 176.117 0.009 0.000 1.100 754 I CA 1.224 62.531 61.300 0.011 0.000 1.374 754 I CB -1.220 36.788 38.000 0.013 0.000 1.057 754 I HN 0.229 nan 8.210 nan 0.000 0.413 755 N N 0.776 119.481 118.700 0.009 0.000 2.166 755 N HA -0.215 4.525 4.740 0.000 0.000 0.186 755 N C 1.822 177.336 175.510 0.006 0.000 1.019 755 N CA 1.060 54.115 53.050 0.007 0.000 0.856 755 N CB -0.267 38.224 38.487 0.007 0.000 0.993 755 N HN 0.471 nan 8.380 nan 0.000 0.426 756 E N 0.507 120.711 120.200 0.006 0.000 2.051 756 E HA -0.109 4.241 4.350 0.000 0.000 0.192 756 E C 1.734 178.337 176.600 0.005 0.000 0.991 756 E CA 0.865 57.268 56.400 0.005 0.000 0.799 756 E CB 0.183 29.886 29.700 0.005 0.000 0.748 756 E HN 0.020 nan 8.360 nan 0.000 0.449 757 V N 1.401 121.319 119.914 0.006 0.000 2.343 757 V HA -0.245 3.875 4.120 0.000 0.000 0.247 757 V C 2.414 178.511 176.094 0.005 0.000 1.051 757 V CA 2.150 64.453 62.300 0.005 0.000 1.036 757 V CB -0.567 31.260 31.823 0.006 0.000 0.654 757 V HN 0.379 nan 8.190 nan 0.000 0.451 758 E N 0.394 120.597 120.200 0.005 0.000 2.077 758 E HA -0.265 4.085 4.350 0.000 0.000 0.193 758 E C 2.025 178.627 176.600 0.004 0.000 0.989 758 E CA 1.509 57.912 56.400 0.004 0.000 0.800 758 E CB -0.090 29.613 29.700 0.005 0.000 0.746 758 E HN 0.583 nan 8.360 nan 0.000 0.452 759 N N 0.731 119.433 118.700 0.004 0.000 2.166 759 N HA -0.186 4.554 4.740 0.000 0.000 0.186 759 N C 1.781 177.293 175.510 0.003 0.000 1.019 759 N CA 1.048 54.100 53.050 0.003 0.000 0.856 759 N CB -0.366 38.123 38.487 0.003 0.000 0.993 759 N HN 0.319 nan 8.380 nan 0.000 0.426 760 Q N 0.563 120.365 119.800 0.003 0.000 2.061 760 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 760 Q C 2.056 178.057 176.000 0.003 0.000 0.984 760 Q CA 1.269 57.074 55.803 0.003 0.000 0.846 760 Q CB -0.069 28.671 28.738 0.003 0.000 0.902 760 Q HN 0.345 nan 8.270 nan 0.000 0.421 761 I N 0.321 120.893 120.570 0.003 0.000 2.163 761 I HA -0.324 3.846 4.170 0.000 0.000 0.243 761 I C 2.143 178.261 176.117 0.002 0.000 1.085 761 I CA 1.076 62.378 61.300 0.003 0.000 1.347 761 I CB -0.271 37.731 38.000 0.003 0.000 1.044 761 I HN 0.287 nan 8.210 nan 0.000 0.408 762 L N 0.298 121.523 121.223 0.002 0.000 2.191 762 L HA -0.182 4.158 4.340 0.000 0.000 0.212 762 L C 2.645 179.516 176.870 0.002 0.000 1.103 762 L CA 1.808 56.650 54.840 0.002 0.000 0.769 762 L CB -0.778 41.283 42.059 0.002 0.000 0.908 762 L HN 0.480 nan 8.230 nan 0.000 0.438 763 T N -3.110 111.445 114.554 0.002 0.000 3.051 763 T HA -0.021 4.329 4.350 0.000 0.000 0.255 763 T C 1.340 176.041 174.700 0.002 0.000 1.085 763 T CA -0.402 61.699 62.100 0.002 0.000 1.109 763 T CB 0.004 68.873 68.868 0.002 0.000 0.921 763 T HN 0.198 nan 8.240 nan 0.000 0.488 764 R N 0.000 120.501 120.500 0.002 0.000 2.786 764 R HA 0.000 4.340 4.340 0.000 0.000 0.208 764 R CA 0.000 56.101 56.100 0.002 0.000 0.921 764 R CB 0.000 30.301 30.300 0.002 0.000 0.687 764 R HN 0.000 nan 8.270 nan 0.000 0.535