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 2brq_1_D DATA FIRST_RESID 776 DATA SEQUENCE PLYKSAITTT INPR 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 776 P HA 0.000 nan 4.420 nan 0.000 0.216 776 P C 0.000 177.199 177.300 -0.168 0.000 1.155 776 P CA 0.000 62.998 63.100 -0.170 0.000 0.800 776 P CB 0.000 31.483 31.700 -0.362 0.000 0.726 777 L N 1.630 122.716 121.223 -0.227 0.000 2.307 777 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 777 L C -1.418 175.305 176.870 -0.246 0.000 1.023 777 L CA -0.334 54.437 54.840 -0.115 0.000 0.810 777 L CB 0.636 42.662 42.059 -0.055 0.000 1.231 777 L HN 0.306 nan 8.230 nan 0.000 0.423 778 Y N 3.915 124.215 120.300 -0.000 0.000 2.409 778 Y HA 0.602 5.152 4.550 -0.000 0.000 0.339 778 Y C -0.121 175.779 175.900 -0.000 0.000 1.033 778 Y CA -0.500 57.600 58.100 -0.000 0.000 1.094 778 Y CB 1.772 40.232 38.460 -0.000 0.000 1.210 778 Y HN 0.476 nan 8.280 nan 0.000 0.456 779 K N 1.386 121.869 120.400 0.139 0.000 2.443 779 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 779 K C -1.425 175.223 176.600 0.079 0.000 0.933 779 K CA -0.460 55.878 56.287 0.085 0.000 0.792 779 K CB 1.419 33.945 32.500 0.043 0.000 1.185 779 K HN 0.672 nan 8.250 nan 0.000 0.425 780 S N 1.155 116.890 115.700 0.059 0.000 2.513 780 S HA 0.836 5.306 4.470 -0.000 0.000 0.299 780 S C -1.498 173.118 174.600 0.027 0.000 1.087 780 S CA -0.751 57.473 58.200 0.041 0.000 1.012 780 S CB 1.801 65.020 63.200 0.032 0.000 1.044 780 S HN 0.707 nan 8.310 nan 0.000 0.485 781 A N 2.300 125.133 122.820 0.021 0.000 2.515 781 A HA 0.874 5.193 4.320 -0.000 0.000 0.298 781 A C -1.418 176.173 177.584 0.012 0.000 1.059 781 A CA -0.597 51.450 52.037 0.015 0.000 0.698 781 A CB 1.136 20.144 19.000 0.014 0.000 1.289 781 A HN 0.849 nan 8.150 nan 0.000 0.404 782 I N 1.163 121.738 120.570 0.009 0.000 2.534 782 I HA 0.568 4.738 4.170 -0.000 0.000 0.288 782 I C -1.106 175.015 176.117 0.006 0.000 1.077 782 I CA -0.035 61.269 61.300 0.007 0.000 1.051 782 I CB 2.214 40.217 38.000 0.006 0.000 1.234 782 I HN 0.603 nan 8.210 nan 0.000 0.425 783 T N 4.754 119.311 114.554 0.005 0.000 2.786 783 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 783 T C -0.402 174.300 174.700 0.004 0.000 0.992 783 T CA -0.329 61.774 62.100 0.004 0.000 0.954 783 T CB 1.486 70.356 68.868 0.004 0.000 0.934 783 T HN 0.583 nan 8.240 nan 0.000 0.440 784 T N 2.006 116.562 114.554 0.003 0.000 2.888 784 T HA 0.486 4.835 4.350 -0.000 0.000 0.284 784 T C -0.150 174.551 174.700 0.002 0.000 1.017 784 T CA -0.428 61.674 62.100 0.003 0.000 1.022 784 T CB 0.966 69.836 68.868 0.002 0.000 1.013 784 T HN 0.497 nan 8.240 nan 0.000 0.465 785 T N 4.825 119.381 114.554 0.002 0.000 2.749 785 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 785 T C 0.208 174.909 174.700 0.002 0.000 0.936 785 T CA -0.171 61.930 62.100 0.002 0.000 1.060 785 T CB -0.225 68.644 68.868 0.002 0.000 0.904 785 T HN 0.428 nan 8.240 nan 0.000 0.500 786 I N 4.417 124.988 120.570 0.002 0.000 2.371 786 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 786 I C 0.481 176.599 176.117 0.001 0.000 1.028 786 I CA -0.222 61.079 61.300 0.001 0.000 1.345 786 I CB 0.645 38.646 38.000 0.001 0.000 1.407 786 I HN 0.591 nan 8.210 nan 0.000 0.501 787 N N 6.845 125.546 118.700 0.001 0.000 2.549 787 N HA 0.389 5.129 4.740 -0.000 0.000 0.281 787 N C -2.300 173.211 175.510 0.001 0.000 1.084 787 N CA -1.087 51.964 53.050 0.001 0.000 0.862 787 N CB 1.348 39.836 38.487 0.001 0.000 1.333 787 N HN 0.486 nan 8.380 nan 0.000 0.523 788 P HA 0.636 nan 4.420 nan 0.000 0.274 788 P C -0.380 176.920 177.300 0.001 0.000 1.237 788 P CA -0.245 62.856 63.100 0.001 0.000 0.793 788 P CB 0.948 32.648 31.700 0.001 0.000 0.977 789 R N 0.000 120.500 120.500 0.001 0.000 2.786 789 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 789 R CA 0.000 nan 56.100 nan 0.000 0.921 789 R CB 0.000 nan 30.300 nan 0.000 0.687 789 R HN 0.000 nan 8.270 nan 0.000 0.535