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 1sqk_1_B DATA FIRST_RESID 10 DATA SEQUENCE DLPKVAENLK SQLEGFNQDK LKNAS 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.301 176.300 0.002 0.000 2.045 10 D CA 0.000 54.001 54.000 0.001 0.000 0.868 10 D CB 0.000 40.801 40.800 0.001 0.000 0.688 11 L N 2.457 123.681 121.223 0.001 0.000 2.567 11 L HA 0.197 4.537 4.340 -0.000 0.000 0.225 11 L C -1.176 175.695 176.870 0.001 0.000 1.119 11 L CA 0.628 55.469 54.840 0.001 0.000 0.871 11 L CB -0.546 41.514 42.059 0.000 0.000 1.036 11 L HN -0.052 nan 8.230 nan 0.000 0.459 12 P HA -0.173 nan 4.420 nan 0.000 0.221 12 P C 1.036 178.338 177.300 0.003 0.000 1.150 12 P CA 1.272 64.373 63.100 0.002 0.000 0.800 12 P CB 0.132 31.833 31.700 0.001 0.000 0.787 13 K N -0.169 120.233 120.400 0.003 0.000 2.148 13 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 13 K C 2.149 178.752 176.600 0.005 0.000 1.050 13 K CA 0.939 57.229 56.287 0.004 0.000 0.942 13 K CB -0.626 31.876 32.500 0.004 0.000 0.724 13 K HN 0.002 nan 8.250 nan 0.000 0.446 14 V N 1.704 121.620 119.914 0.004 0.000 2.237 14 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 14 V C 2.440 178.537 176.094 0.005 0.000 1.046 14 V CA 2.122 64.425 62.300 0.005 0.000 1.007 14 V CB -0.849 30.976 31.823 0.003 0.000 0.638 14 V HN 0.362 nan 8.190 nan 0.000 0.445 15 A N -0.392 122.430 122.820 0.003 0.000 1.873 15 A HA -0.348 3.972 4.320 -0.000 0.000 0.218 15 A C 2.262 179.848 177.584 0.004 0.000 1.193 15 A CA 2.440 54.478 52.037 0.002 0.000 0.629 15 A CB -0.741 18.259 19.000 0.000 0.000 0.826 15 A HN 0.656 nan 8.150 nan 0.000 0.447 16 E N -0.427 119.776 120.200 0.005 0.000 2.065 16 E HA -0.318 4.031 4.350 -0.000 0.000 0.201 16 E C 1.983 178.589 176.600 0.010 0.000 1.016 16 E CA 1.770 58.174 56.400 0.006 0.000 0.818 16 E CB -0.252 29.451 29.700 0.006 0.000 0.749 16 E HN 0.669 nan 8.360 nan 0.000 0.453 17 N N 0.183 118.890 118.700 0.010 0.000 2.244 17 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 17 N C 1.958 177.479 175.510 0.019 0.000 1.016 17 N CA 0.904 53.963 53.050 0.015 0.000 0.866 17 N CB -0.209 38.286 38.487 0.014 0.000 0.980 17 N HN 0.275 nan 8.380 nan 0.000 0.430 18 L N 0.419 121.650 121.223 0.014 0.000 2.046 18 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 18 L C 1.883 178.761 176.870 0.015 0.000 1.077 18 L CA 1.339 56.187 54.840 0.013 0.000 0.747 18 L CB -0.240 41.821 42.059 0.004 0.000 0.896 18 L HN 0.157 nan 8.230 nan 0.000 0.432 19 K N -0.588 119.819 120.400 0.011 0.000 2.152 19 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 19 K C 2.069 178.682 176.600 0.022 0.000 1.048 19 K CA 1.608 57.902 56.287 0.012 0.000 0.933 19 K CB -0.150 32.355 32.500 0.009 0.000 0.721 19 K HN 0.326 nan 8.250 nan 0.000 0.447 20 S N 1.195 116.910 115.700 0.025 0.000 2.368 20 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 20 S C 1.878 176.509 174.600 0.051 0.000 1.029 20 S CA 1.038 59.257 58.200 0.032 0.000 0.988 20 S CB -0.122 63.094 63.200 0.026 0.000 0.838 20 S HN 0.213 nan 8.310 nan 0.000 0.462 21 Q N 0.935 120.770 119.800 0.059 0.000 2.291 21 Q HA 0.140 4.479 4.340 -0.000 0.000 0.206 21 Q C 1.855 177.940 176.000 0.142 0.000 0.976 21 Q CA 0.894 56.757 55.803 0.100 0.000 0.875 21 Q CB -0.409 28.384 28.738 0.092 0.000 0.927 21 Q HN 0.502 nan 8.270 nan 0.000 0.450 22 L N -0.551 120.720 121.223 0.080 0.000 2.162 22 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 22 L C 1.798 178.725 176.870 0.093 0.000 1.086 22 L CA 0.843 55.720 54.840 0.062 0.000 0.778 22 L CB -0.154 41.908 42.059 0.004 0.000 0.928 22 L HN 0.205 nan 8.230 nan 0.000 0.446 23 E N -0.017 120.227 120.200 0.072 0.000 2.285 23 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 23 E C 1.802 178.446 176.600 0.073 0.000 0.997 23 E CA 0.849 57.286 56.400 0.062 0.000 0.845 23 E CB -0.007 29.716 29.700 0.039 0.000 0.782 23 E HN 0.478 nan 8.360 nan 0.000 0.491 24 G N 0.453 109.305 108.800 0.088 0.000 3.277 24 G HA2 0.018 3.977 3.960 -0.000 0.000 0.243 24 G HA3 0.018 3.977 3.960 -0.000 0.000 0.243 24 G C -0.161 174.781 174.900 0.071 0.000 1.107 24 G CA -0.573 44.564 45.100 0.062 0.000 0.771 24 G HN 0.049 nan 8.290 nan 0.000 0.544 25 F N 2.304 122.254 119.950 -0.000 0.000 2.506 25 F HA 0.305 4.832 4.527 -0.000 0.000 0.371 25 F C 0.431 176.231 175.800 -0.000 0.000 1.078 25 F CA -1.195 56.806 58.000 -0.000 0.000 1.195 25 F CB 0.698 39.698 39.000 -0.000 0.000 1.099 25 F HN 0.045 nan 8.300 nan 0.000 0.548 26 N N 5.349 123.751 118.700 -0.496 0.000 2.415 26 N HA 0.010 4.750 4.740 -0.000 0.000 0.250 26 N C 0.904 176.271 175.510 -0.239 0.000 1.127 26 N CA 0.151 53.038 53.050 -0.273 0.000 0.945 26 N CB 0.807 39.133 38.487 -0.267 0.000 1.196 26 N HN 0.837 nan 8.380 nan 0.000 0.499 27 Q N 1.687 121.568 119.800 0.135 0.000 2.344 27 Q HA -0.228 4.112 4.340 -0.000 0.000 0.212 27 Q C 0.626 176.730 176.000 0.174 0.000 0.991 27 Q CA 1.550 57.532 55.803 0.298 0.000 0.897 27 Q CB 0.031 28.884 28.738 0.190 0.000 0.915 27 Q HN 0.739 nan 8.270 nan 0.000 0.438 28 D N 0.095 120.517 120.400 0.037 0.000 2.045 28 D HA -0.148 4.491 4.640 -0.000 0.000 0.280 28 D C 0.256 176.557 176.300 0.002 0.000 1.117 28 D CA 1.364 55.376 54.000 0.020 0.000 1.001 28 D CB 0.138 40.929 40.800 -0.014 0.000 1.159 28 D HN 0.310 nan 8.370 nan 0.000 0.477 29 K N -1.093 119.288 120.400 -0.031 0.000 3.086 29 K HA -0.253 4.067 4.320 -0.000 0.000 0.288 29 K C -0.596 176.030 176.600 0.043 0.000 1.127 29 K CA 0.773 57.038 56.287 -0.037 0.000 0.854 29 K CB -1.728 30.686 32.500 -0.143 0.000 1.213 29 K HN 0.125 nan 8.250 nan 0.000 0.456 30 L N 2.548 123.820 121.223 0.081 0.000 2.280 30 L HA 0.294 4.634 4.340 -0.000 0.000 0.287 30 L C -0.000 176.908 176.870 0.063 0.000 1.023 30 L CA -0.262 54.647 54.840 0.114 0.000 0.819 30 L CB 1.563 43.713 42.059 0.151 0.000 1.212 30 L HN 0.039 nan 8.230 nan 0.000 0.420 31 K N 3.077 123.508 120.400 0.051 0.000 2.530 31 K HA -0.096 4.224 4.320 -0.000 0.000 0.280 31 K C 0.386 177.004 176.600 0.029 0.000 1.004 31 K CA 0.182 56.489 56.287 0.033 0.000 1.071 31 K CB 0.171 32.687 32.500 0.027 0.000 0.876 31 K HN 0.539 nan 8.250 nan 0.000 0.487 32 N N 2.607 121.320 118.700 0.022 0.000 2.416 32 N HA -0.015 4.725 4.740 -0.000 0.000 0.271 32 N C -0.823 174.696 175.510 0.015 0.000 1.245 32 N CA -0.064 52.997 53.050 0.018 0.000 0.940 32 N CB 0.549 39.044 38.487 0.014 0.000 1.175 32 N HN 0.502 nan 8.380 nan 0.000 0.483 33 A N 3.626 126.455 122.820 0.015 0.000 2.425 33 A HA 0.452 4.772 4.320 -0.000 0.000 0.249 33 A C 0.601 178.191 177.584 0.009 0.000 1.084 33 A CA 0.448 52.492 52.037 0.011 0.000 0.781 33 A CB -0.234 18.772 19.000 0.010 0.000 1.019 33 A HN 1.550 nan 8.150 nan 0.000 0.490 34 S N 0.000 115.704 115.700 0.007 0.000 0.000 34 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 34 S CA 0.000 58.204 58.200 0.006 0.000 0.000 34 S CB 0.000 63.203 63.200 0.006 0.000 0.000 34 S HN 0.000 nan 8.310 nan 0.000 0.000