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 1u9g_1_B DATA FIRST_RESID 10 DATA SEQUENCE EEILSKLYHI ENELARIKKL L 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 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.630 176.600 0.050 0.000 1.382 10 E CA 0.000 56.426 56.400 0.044 0.000 0.976 10 E CB 0.000 29.723 29.700 0.038 0.000 0.812 11 E N 1.468 121.689 120.200 0.036 0.000 2.216 11 E HA -0.024 4.324 4.350 -0.004 0.000 0.192 11 E C 1.837 178.456 176.600 0.032 0.000 0.988 11 E CA 0.734 57.157 56.400 0.039 0.000 0.834 11 E CB 0.221 29.938 29.700 0.028 0.000 0.772 11 E HN 0.234 nan 8.360 nan 0.000 0.479 12 I N 0.869 121.449 120.570 0.015 0.000 2.163 12 I HA -0.292 3.876 4.170 -0.004 0.000 0.240 12 I C 2.380 178.485 176.117 -0.019 0.000 1.081 12 I CA 0.893 62.191 61.300 -0.004 0.000 1.353 12 I CB -0.176 37.816 38.000 -0.014 0.000 1.054 12 I HN 0.189 nan 8.210 nan 0.000 0.407 13 L N -0.203 121.011 121.223 -0.014 0.000 2.079 13 L HA -0.239 4.098 4.340 -0.004 0.000 0.210 13 L C 2.720 179.598 176.870 0.014 0.000 1.081 13 L CA 1.432 56.235 54.840 -0.062 0.000 0.752 13 L CB -0.602 41.464 42.059 0.012 0.000 0.896 13 L HN 0.244 nan 8.230 nan 0.000 0.433 14 S N -0.234 115.555 115.700 0.149 0.000 2.383 14 S HA -0.217 4.250 4.470 -0.004 0.000 0.227 14 S C 2.063 176.789 174.600 0.209 0.000 1.026 14 S CA 1.445 59.792 58.200 0.245 0.000 0.981 14 S CB -0.008 63.287 63.200 0.159 0.000 0.818 14 S HN 0.281 nan 8.310 nan 0.000 0.472 15 K N 0.280 120.753 120.400 0.122 0.000 2.155 15 K HA 0.137 4.454 4.320 -0.004 0.000 0.203 15 K C 1.994 178.632 176.600 0.062 0.000 1.052 15 K CA 0.841 57.190 56.287 0.103 0.000 0.948 15 K CB -0.163 32.356 32.500 0.032 0.000 0.728 15 K HN 0.358 nan 8.250 nan 0.000 0.448 16 L N -0.374 120.834 121.223 -0.024 0.000 2.017 16 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 16 L C 2.032 178.865 176.870 -0.063 0.000 1.073 16 L CA 1.515 56.293 54.840 -0.104 0.000 0.745 16 L CB -0.506 41.413 42.059 -0.235 0.000 0.894 16 L HN 0.260 nan 8.230 nan 0.000 0.432 17 Y N -1.207 119.127 120.300 0.057 0.000 2.165 17 Y HA -0.358 4.189 4.550 -0.005 0.000 0.286 17 Y C 2.708 178.664 175.900 0.094 0.000 1.155 17 Y CA 1.762 59.895 58.100 0.055 0.000 1.164 17 Y CB -0.545 37.934 38.460 0.032 0.000 0.978 17 Y HN 0.254 nan 8.280 nan 0.000 0.513 18 H N -0.102 119.065 119.070 0.161 0.000 2.352 18 H HA -0.196 4.360 4.556 0.000 0.000 0.299 18 H C 2.133 177.494 175.328 0.055 0.000 1.097 18 H CA 1.820 57.921 56.048 0.087 0.000 1.311 18 H CB -0.184 29.615 29.762 0.062 0.000 1.377 18 H HN 0.261 nan 8.280 nan 0.000 0.504 19 I N 0.758 121.446 120.570 0.195 0.000 2.179 19 I HA -0.259 3.909 4.170 -0.004 0.000 0.242 19 I C 2.362 178.533 176.117 0.090 0.000 1.088 19 I CA 1.548 62.893 61.300 0.075 0.000 1.357 19 I CB -0.270 37.733 38.000 0.005 0.000 1.051 19 I HN 0.426 nan 8.210 nan 0.000 0.409 20 E N 0.738 120.995 120.200 0.095 0.000 2.070 20 E HA -0.261 4.086 4.350 -0.004 0.000 0.197 20 E C 1.881 178.537 176.600 0.094 0.000 1.004 20 E CA 1.791 58.243 56.400 0.086 0.000 0.805 20 E CB -0.325 29.438 29.700 0.105 0.000 0.744 20 E HN 0.605 nan 8.360 nan 0.000 0.451 21 N N 0.421 119.194 118.700 0.121 0.000 2.120 21 N HA -0.163 4.574 4.740 -0.004 0.000 0.188 21 N C 1.743 177.309 175.510 0.093 0.000 1.024 21 N CA 0.837 53.942 53.050 0.092 0.000 0.852 21 N CB -0.022 38.507 38.487 0.070 0.000 1.003 21 N HN 0.179 nan 8.380 nan 0.000 0.424 22 E N 1.054 121.337 120.200 0.139 0.000 2.058 22 E HA -0.170 4.177 4.350 -0.004 0.000 0.194 22 E C 1.967 178.603 176.600 0.061 0.000 0.997 22 E CA 0.879 57.341 56.400 0.104 0.000 0.801 22 E CB -0.149 29.610 29.700 0.097 0.000 0.746 22 E HN 0.342 nan 8.360 nan 0.000 0.450 23 L N 0.434 121.689 121.223 0.053 0.000 2.191 23 L HA -0.192 4.145 4.340 -0.004 0.000 0.212 23 L C 2.451 179.341 176.870 0.033 0.000 1.103 23 L CA 0.835 55.697 54.840 0.035 0.000 0.769 23 L CB -0.366 41.711 42.059 0.030 0.000 0.908 23 L HN 0.163 nan 8.230 nan 0.000 0.438 24 A N 0.281 123.124 122.820 0.040 0.000 1.872 24 A HA -0.156 4.162 4.320 -0.004 0.000 0.214 24 A C 2.359 179.958 177.584 0.026 0.000 1.187 24 A CA 1.116 53.172 52.037 0.031 0.000 0.614 24 A CB -0.329 18.691 19.000 0.033 0.000 0.826 24 A HN 0.288 nan 8.150 nan 0.000 0.442 25 R N -0.257 120.261 120.500 0.030 0.000 2.083 25 R HA -0.093 4.245 4.340 -0.004 0.000 0.237 25 R C 1.939 178.252 176.300 0.022 0.000 1.137 25 R CA 1.776 57.891 56.100 0.025 0.000 0.951 25 R CB -0.615 29.704 30.300 0.031 0.000 0.851 25 R HN 0.551 nan 8.270 nan 0.000 0.434 26 I N 0.747 121.331 120.570 0.024 0.000 2.208 26 I HA -0.340 3.827 4.170 -0.004 0.000 0.245 26 I C 2.471 178.596 176.117 0.015 0.000 1.097 26 I CA 1.413 62.724 61.300 0.018 0.000 1.363 26 I CB -0.244 37.766 38.000 0.017 0.000 1.051 26 I HN -0.007 nan 8.210 nan 0.000 0.413 27 K N 0.674 121.084 120.400 0.016 0.000 2.074 27 K HA -0.268 4.049 4.320 -0.004 0.000 0.209 27 K C 2.565 179.171 176.600 0.011 0.000 1.048 27 K CA 1.918 58.213 56.287 0.013 0.000 0.926 27 K CB -1.167 31.342 32.500 0.014 0.000 0.713 27 K HN 0.644 nan 8.250 nan 0.000 0.444 28 K N 0.922 121.329 120.400 0.012 0.000 2.001 28 K HA 0.032 4.349 4.320 -0.004 0.000 0.208 28 K C 2.346 178.951 176.600 0.008 0.000 1.048 28 K CA 1.751 58.044 56.287 0.010 0.000 0.932 28 K CB -1.067 31.439 32.500 0.010 0.000 0.715 28 K HN 0.331 nan 8.250 nan 0.000 0.437 29 L N 0.456 121.684 121.223 0.009 0.000 1.941 29 L HA -0.124 4.214 4.340 -0.004 0.000 0.224 29 L C 1.789 178.663 176.870 0.007 0.000 1.081 29 L CA 0.886 55.731 54.840 0.008 0.000 0.784 29 L CB -1.128 40.936 42.059 0.009 0.000 0.894 29 L HN 0.345 nan 8.230 nan 0.000 0.436 30 L N 0.000 121.227 121.223 0.007 0.000 2.949 30 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 30 L CA 0.000 54.844 54.840 0.006 0.000 0.813 30 L CB 0.000 42.063 42.059 0.006 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502