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 1q81_1_I DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.070 176.117 -0.078 0.000 1.063 12 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 12 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 13 P HA 0.095 nan 4.420 nan 0.000 0.267 13 P C 0.656 177.858 177.300 -0.165 0.000 1.200 13 P CA 0.404 63.448 63.100 -0.094 0.000 0.772 13 P CB 0.830 32.448 31.700 -0.137 0.000 0.855 14 E N 1.341 121.518 120.200 -0.038 0.000 2.122 14 E HA -0.092 4.258 4.350 0.000 0.000 0.190 14 E C 1.689 178.276 176.600 -0.021 0.000 0.977 14 E CA 0.603 56.988 56.400 -0.026 0.000 0.820 14 E CB -0.278 29.450 29.700 0.046 0.000 0.770 14 E HN 0.688 nan 8.360 nan 0.000 0.462 15 W N 2.158 123.458 121.300 -0.000 0.000 2.350 15 W HA -0.113 4.547 4.660 -0.000 0.000 0.289 15 W C 1.135 177.654 176.519 -0.000 0.000 1.215 15 W CA 0.632 57.977 57.345 -0.000 0.000 1.236 15 W CB -0.623 28.837 29.460 -0.000 0.000 1.130 15 W HN -0.088 nan 8.180 nan 0.000 0.541 16 K N 0.779 120.604 120.400 -0.959 0.000 2.211 16 K HA -0.150 4.170 4.320 0.000 0.000 0.203 16 K C 2.265 178.655 176.600 -0.351 0.000 1.050 16 K CA 1.755 57.528 56.287 -0.856 0.000 0.945 16 K CB -0.218 31.708 32.500 -0.956 0.000 0.732 16 K HN 0.310 nan 8.250 nan 0.000 0.451 17 Q N 0.424 120.082 119.800 -0.236 0.000 2.163 17 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 17 Q C 1.731 177.692 176.000 -0.064 0.000 0.954 17 Q CA 0.918 56.646 55.803 -0.124 0.000 0.851 17 Q CB 0.224 28.907 28.738 -0.092 0.000 0.928 17 Q HN 0.344 nan 8.270 nan 0.000 0.459 18 E N 0.685 120.866 120.200 -0.031 0.000 2.106 18 E HA -0.215 4.135 4.350 0.000 0.000 0.192 18 E C 1.800 178.414 176.600 0.023 0.000 0.984 18 E CA 0.972 57.381 56.400 0.015 0.000 0.806 18 E CB 0.093 29.828 29.700 0.059 0.000 0.750 18 E HN 0.210 nan 8.360 nan 0.000 0.458 19 E N 0.967 121.184 120.200 0.028 0.000 2.051 19 E HA -0.149 4.201 4.350 0.000 0.000 0.192 19 E C 1.981 178.585 176.600 0.005 0.000 0.991 19 E CA 0.961 57.388 56.400 0.045 0.000 0.799 19 E CB -0.107 29.639 29.700 0.077 0.000 0.748 19 E HN 0.003 nan 8.360 nan 0.000 0.449 20 V N 1.692 121.586 119.914 -0.033 0.000 2.828 20 V HA -0.227 3.893 4.120 0.000 0.000 0.260 20 V C 1.583 177.667 176.094 -0.017 0.000 1.101 20 V CA 1.952 64.232 62.300 -0.033 0.000 1.123 20 V CB -0.543 31.246 31.823 -0.056 0.000 0.704 20 V HN 0.305 nan 8.190 nan 0.000 0.493 21 D N 0.490 120.884 120.400 -0.010 0.000 2.154 21 D HA -0.002 4.638 4.640 0.000 0.000 0.211 21 D C 2.326 178.629 176.300 0.005 0.000 0.977 21 D CA 1.461 55.459 54.000 -0.003 0.000 0.869 21 D CB -0.246 40.554 40.800 -0.000 0.000 1.022 21 D HN 0.380 nan 8.370 nan 0.000 0.461 22 A N 1.595 124.423 122.820 0.014 0.000 1.903 22 A HA -0.218 4.102 4.320 0.000 0.000 0.219 22 A C 2.394 179.987 177.584 0.015 0.000 1.191 22 A CA 1.337 53.385 52.037 0.018 0.000 0.638 22 A CB -0.999 18.019 19.000 0.029 0.000 0.823 22 A HN 0.228 nan 8.150 nan 0.000 0.451 23 I N -0.644 119.935 120.570 0.015 0.000 2.127 23 I HA -0.249 3.921 4.170 0.000 0.000 0.241 23 I C 2.337 178.458 176.117 0.006 0.000 1.075 23 I CA 1.522 62.829 61.300 0.012 0.000 1.334 23 I CB -0.502 37.504 38.000 0.009 0.000 1.040 23 I HN 0.173 nan 8.210 nan 0.000 0.405 24 V N 0.582 120.497 119.914 0.002 0.000 2.568 24 V HA -0.276 3.844 4.120 0.000 0.000 0.253 24 V C 2.365 178.460 176.094 0.002 0.000 1.072 24 V CA 1.738 64.037 62.300 -0.000 0.000 1.084 24 V CB -0.622 31.199 31.823 -0.004 0.000 0.676 24 V HN 0.431 nan 8.190 nan 0.000 0.469 25 E N -0.434 119.769 120.200 0.004 0.000 2.015 25 E HA -0.203 4.147 4.350 0.000 0.000 0.191 25 E C 2.312 178.915 176.600 0.006 0.000 0.991 25 E CA 1.505 57.908 56.400 0.005 0.000 0.802 25 E CB -0.168 29.537 29.700 0.007 0.000 0.759 25 E HN 0.513 nan 8.360 nan 0.000 0.447 26 M N 0.376 119.980 119.600 0.007 0.000 2.149 26 M HA -0.173 4.307 4.480 0.000 0.000 0.261 26 M C 2.274 178.578 176.300 0.005 0.000 1.064 26 M CA 1.206 56.511 55.300 0.007 0.000 1.102 26 M CB -0.272 32.334 32.600 0.009 0.000 1.369 26 M HN 0.173 nan 8.290 nan 0.000 0.408 27 I N -0.137 120.436 120.570 0.005 0.000 2.423 27 I HA -0.272 3.898 4.170 0.000 0.000 0.254 27 I C 2.143 178.261 176.117 0.002 0.000 1.151 27 I CA 1.353 62.655 61.300 0.003 0.000 1.421 27 I CB -0.368 37.633 38.000 0.002 0.000 1.079 27 I HN 0.399 nan 8.210 nan 0.000 0.431 28 E N 0.286 120.487 120.200 0.002 0.000 2.112 28 E HA -0.065 4.285 4.350 0.000 0.000 0.190 28 E C 1.128 177.730 176.600 0.002 0.000 0.979 28 E CA 0.713 57.114 56.400 0.002 0.000 0.814 28 E CB 0.273 29.974 29.700 0.001 0.000 0.762 28 E HN 0.478 nan 8.360 nan 0.000 0.460 64 N N 0.071 118.787 118.700 0.027 0.000 2.192 64 N HA -0.218 4.522 4.740 0.000 0.000 0.188 64 N C 1.268 176.782 175.510 0.007 0.000 1.013 64 N CA 2.009 55.069 53.050 0.016 0.000 0.863 64 N CB -0.010 38.485 38.487 0.014 0.000 0.990 64 N HN 0.635 nan 8.380 nan 0.000 0.430 65 T N 0.082 114.639 114.554 0.005 0.000 2.821 65 T HA -0.019 4.331 4.350 0.000 0.000 0.267 65 T C 1.942 176.630 174.700 -0.020 0.000 1.046 65 T CA 0.650 62.745 62.100 -0.009 0.000 1.139 65 T CB -0.446 68.413 68.868 -0.014 0.000 0.871 65 T HN 0.148 nan 8.240 nan 0.000 0.454 66 L N 0.203 121.415 121.223 -0.018 0.000 2.217 66 L HA 0.137 4.477 4.340 0.000 0.000 0.211 66 L C 2.551 179.413 176.870 -0.014 0.000 1.107 66 L CA 0.719 55.542 54.840 -0.028 0.000 0.783 66 L CB -0.589 41.457 42.059 -0.022 0.000 0.919 66 L HN 0.274 nan 8.230 nan 0.000 0.442 67 L N -0.750 120.472 121.223 -0.002 0.000 2.084 67 L HA -0.087 4.253 4.340 0.000 0.000 0.202 67 L C 2.339 179.206 176.870 -0.005 0.000 1.074 67 L CA 0.944 55.784 54.840 0.000 0.000 0.757 67 L CB -0.645 41.417 42.059 0.007 0.000 0.918 67 L HN 0.165 nan 8.230 nan 0.000 0.444 68 E N 0.224 120.421 120.200 -0.005 0.000 2.219 68 E HA -0.276 4.074 4.350 0.000 0.000 0.198 68 E C 2.173 178.766 176.600 -0.012 0.000 0.998 68 E CA 1.035 57.431 56.400 -0.007 0.000 0.818 68 E CB -0.058 29.638 29.700 -0.007 0.000 0.741 68 E HN 0.219 nan 8.360 nan 0.000 0.477 69 R N 0.964 121.453 120.500 -0.018 0.000 2.056 69 R HA -0.041 4.300 4.340 0.000 0.000 0.227 69 R C 2.142 178.430 176.300 -0.020 0.000 1.149 69 R CA 1.689 57.775 56.100 -0.024 0.000 0.937 69 R CB -0.826 29.452 30.300 -0.037 0.000 0.835 69 R HN 0.126 nan 8.270 nan 0.000 0.430 70 A N 0.791 123.601 122.820 -0.017 0.000 1.948 70 A HA -0.149 4.171 4.320 0.000 0.000 0.220 70 A C 2.282 179.860 177.584 -0.009 0.000 1.177 70 A CA 1.710 53.740 52.037 -0.012 0.000 0.636 70 A CB -0.807 18.189 19.000 -0.007 0.000 0.815 70 A HN 0.359 nan 8.150 nan 0.000 0.449 71 L N -0.457 120.762 121.223 -0.007 0.000 1.989 71 L HA -0.202 4.138 4.340 0.000 0.000 0.211 71 L C 1.618 178.484 176.870 -0.007 0.000 1.071 71 L CA 1.585 56.421 54.840 -0.006 0.000 0.749 71 L CB -0.840 41.216 42.059 -0.004 0.000 0.890 71 L HN 0.343 nan 8.230 nan 0.000 0.431 72 D N 0.255 120.650 120.400 -0.009 0.000 2.407 72 D HA -0.058 4.582 4.640 0.000 0.000 0.234 72 D C 0.136 176.430 176.300 -0.010 0.000 1.029 72 D CA 0.775 54.769 54.000 -0.010 0.000 0.937 72 D CB -0.012 40.781 40.800 -0.012 0.000 0.882 72 D HN 0.430 nan 8.370 nan 0.000 0.531 73 D N 0.000 120.394 120.400 -0.010 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.009 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000