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 3l6y_1_F DATA FIRST_RESID 758 DATA SEQUENCE DEEGGGEEDQ DFDLSQLH 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 758 D HA 0.000 nan 4.640 nan 0.000 0.175 758 D C 0.000 176.300 176.300 0.001 0.000 2.045 758 D CA 0.000 54.000 54.000 0.001 0.000 0.868 758 D CB 0.000 40.800 40.800 0.001 0.000 0.688 759 E N 0.843 121.043 120.200 0.001 0.000 2.166 759 E HA 0.324 4.674 4.350 -0.000 0.000 0.275 759 E C -0.968 175.633 176.600 0.001 0.000 0.941 759 E CA -0.291 56.110 56.400 0.001 0.000 0.784 759 E CB 1.043 30.743 29.700 0.001 0.000 1.115 759 E HN 0.190 nan 8.360 nan 0.000 0.399 760 E N 3.534 123.735 120.200 0.001 0.000 2.028 760 E HA 0.134 4.484 4.350 -0.000 0.000 0.275 760 E C 0.719 177.320 176.600 0.002 0.000 1.171 760 E CA -0.244 56.157 56.400 0.002 0.000 1.186 760 E CB 0.733 30.434 29.700 0.001 0.000 1.256 760 E HN 0.795 nan 8.360 nan 0.000 0.474 761 G N 1.593 110.394 108.800 0.002 0.000 2.598 761 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 761 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 761 G C 1.324 176.225 174.900 0.003 0.000 1.131 761 G CA 0.423 45.525 45.100 0.002 0.000 0.785 761 G HN 0.538 nan 8.290 nan 0.000 0.539 762 G N 0.418 109.220 108.800 0.003 0.000 2.422 762 G HA2 0.301 4.261 3.960 -0.000 0.000 0.218 762 G HA3 0.301 4.261 3.960 -0.000 0.000 0.218 762 G C 1.315 176.217 174.900 0.004 0.000 1.140 762 G CA 0.675 45.777 45.100 0.004 0.000 0.775 762 G HN 1.175 nan 8.290 nan 0.000 0.545 763 G N 0.351 109.153 108.800 0.004 0.000 2.591 763 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.278 763 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.278 763 G C -0.101 174.802 174.900 0.005 0.000 1.293 763 G CA 0.487 45.590 45.100 0.004 0.000 0.930 763 G HN 1.165 nan 8.290 nan 0.000 0.562 764 E N -0.749 119.455 120.200 0.007 0.000 2.383 764 E HA 0.717 5.067 4.350 -0.000 0.000 0.275 764 E C -1.032 175.574 176.600 0.011 0.000 0.918 764 E CA -0.968 55.437 56.400 0.008 0.000 0.764 764 E CB 2.147 31.851 29.700 0.007 0.000 1.252 764 E HN 0.713 nan 8.360 nan 0.000 0.449 765 E N 0.871 121.080 120.200 0.014 0.000 2.312 765 E HA 0.277 4.627 4.350 -0.000 0.000 0.267 765 E C -1.128 175.488 176.600 0.027 0.000 0.894 765 E CA -1.039 55.373 56.400 0.019 0.000 0.773 765 E CB 1.740 31.452 29.700 0.020 0.000 1.241 765 E HN 0.430 nan 8.360 nan 0.000 0.432 766 D N 0.719 121.139 120.400 0.033 0.000 2.369 766 D HA 0.113 4.753 4.640 -0.000 0.000 0.241 766 D C -0.697 175.643 176.300 0.066 0.000 1.271 766 D CA 0.398 54.429 54.000 0.051 0.000 0.942 766 D CB 0.824 41.657 40.800 0.055 0.000 1.129 766 D HN 0.242 nan 8.370 nan 0.000 0.476 767 Q N 0.408 120.273 119.800 0.109 0.000 2.426 767 Q HA 0.298 4.638 4.340 -0.000 0.000 0.278 767 Q C -1.975 174.163 176.000 0.230 0.000 1.007 767 Q CA -0.666 55.217 55.803 0.132 0.000 0.850 767 Q CB 1.557 30.365 28.738 0.117 0.000 1.427 767 Q HN 0.232 nan 8.270 nan 0.000 0.391 768 D N 1.945 122.435 120.400 0.150 0.000 2.277 768 D HA 0.699 5.339 4.640 -0.000 0.000 0.250 768 D C -0.592 175.807 176.300 0.165 0.000 1.032 768 D CA 0.209 54.233 54.000 0.041 0.000 0.947 768 D CB 0.835 41.595 40.800 -0.067 0.000 1.159 768 D HN 0.443 nan 8.370 nan 0.000 0.460 769 F N -1.440 118.511 119.950 0.003 0.000 2.741 769 F HA 0.329 4.856 4.527 0.000 0.000 0.311 769 F C -1.086 174.716 175.800 0.003 0.000 1.149 769 F CA -1.197 56.806 58.000 0.004 0.000 0.930 769 F CB 1.174 40.176 39.000 0.004 0.000 1.312 769 F HN -0.075 nan 8.300 nan 0.000 0.450 770 D N 2.110 122.608 120.400 0.162 0.000 2.473 770 D HA 0.242 4.882 4.640 -0.000 0.000 0.226 770 D C 0.675 177.088 176.300 0.188 0.000 1.089 770 D CA -0.286 53.768 54.000 0.090 0.000 0.883 770 D CB 1.369 42.199 40.800 0.049 0.000 1.029 770 D HN 0.601 nan 8.370 nan 0.000 0.517 771 L N 3.340 124.707 121.223 0.241 0.000 2.129 771 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 771 L C 2.263 179.174 176.870 0.070 0.000 1.087 771 L CA 1.816 56.779 54.840 0.205 0.000 0.757 771 L CB -1.006 41.172 42.059 0.199 0.000 0.896 771 L HN 0.526 nan 8.230 nan 0.000 0.434 772 S N -2.026 113.692 115.700 0.030 0.000 2.603 772 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 772 S C 1.415 175.997 174.600 -0.031 0.000 0.972 772 S CA 0.409 58.585 58.200 -0.041 0.000 0.935 772 S CB -0.285 62.897 63.200 -0.030 0.000 0.769 772 S HN 0.647 nan 8.310 nan 0.000 0.536 773 Q N 0.247 120.089 119.800 0.069 0.000 2.247 773 Q HA 0.343 4.683 4.340 -0.000 0.000 0.211 773 Q C -0.260 175.899 176.000 0.266 0.000 0.861 773 Q CA -0.091 55.819 55.803 0.178 0.000 0.949 773 Q CB 0.255 29.071 28.738 0.130 0.000 1.115 773 Q HN 0.548 nan 8.270 nan 0.000 0.507 774 L N 3.885 125.205 121.223 0.162 0.000 2.454 774 L HA 0.165 4.504 4.340 -0.000 0.000 0.284 774 L C -0.209 176.825 176.870 0.274 0.000 1.139 774 L CA 0.058 54.993 54.840 0.160 0.000 0.911 774 L CB -0.706 41.394 42.059 0.069 0.000 1.262 774 L HN 0.296 nan 8.230 nan 0.000 0.453 775 H N 0.000 119.077 119.070 0.012 0.000 0.000 775 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 775 H CA 0.000 56.053 56.048 0.009 0.000 0.000 775 H CB 0.000 29.768 29.762 0.010 0.000 0.000 775 H HN 0.000 nan 8.280 nan 0.000 0.000