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 1m90_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 0.000 176.064 176.117 -0.089 0.000 1.063 12 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 12 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 13 P HA 0.022 nan 4.420 nan 0.000 0.261 13 P C 0.762 177.927 177.300 -0.225 0.000 1.173 13 P CA 0.678 63.695 63.100 -0.138 0.000 0.760 13 P CB 0.675 32.239 31.700 -0.226 0.000 0.783 14 E N 2.745 122.904 120.200 -0.069 0.000 2.072 14 E HA -0.157 4.193 4.350 0.000 0.000 0.191 14 E C 1.724 178.296 176.600 -0.048 0.000 0.985 14 E CA 1.005 57.380 56.400 -0.042 0.000 0.801 14 E CB -0.317 29.408 29.700 0.041 0.000 0.750 14 E HN 0.711 nan 8.360 nan 0.000 0.452 15 W N 1.925 123.225 121.300 -0.000 0.000 2.364 15 W HA -0.148 4.512 4.660 -0.000 0.000 0.281 15 W C 1.159 177.678 176.519 -0.000 0.000 1.219 15 W CA 0.685 58.030 57.345 -0.000 0.000 1.220 15 W CB -0.503 28.957 29.460 -0.000 0.000 1.127 15 W HN -0.060 nan 8.180 nan 0.000 0.556 16 K N 0.706 120.477 120.400 -1.049 0.000 2.155 16 K HA -0.109 4.211 4.320 0.000 0.000 0.203 16 K C 2.322 178.683 176.600 -0.397 0.000 1.052 16 K CA 1.461 57.158 56.287 -0.984 0.000 0.948 16 K CB -0.230 31.617 32.500 -1.089 0.000 0.728 16 K HN 0.245 nan 8.250 nan 0.000 0.448 17 Q N 0.606 120.240 119.800 -0.278 0.000 2.123 17 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 17 Q C 1.653 177.605 176.000 -0.079 0.000 0.966 17 Q CA 1.157 56.873 55.803 -0.145 0.000 0.845 17 Q CB 0.171 28.846 28.738 -0.106 0.000 0.907 17 Q HN 0.348 nan 8.270 nan 0.000 0.439 18 E N 0.385 120.558 120.200 -0.045 0.000 2.152 18 E HA -0.189 4.161 4.350 0.000 0.000 0.192 18 E C 1.731 178.342 176.600 0.019 0.000 0.983 18 E CA 0.768 57.173 56.400 0.008 0.000 0.818 18 E CB 0.145 29.878 29.700 0.054 0.000 0.758 18 E HN 0.212 nan 8.360 nan 0.000 0.467 19 E N 0.821 121.031 120.200 0.017 0.000 2.046 19 E HA -0.127 4.223 4.350 0.000 0.000 0.190 19 E C 1.977 178.577 176.600 -0.000 0.000 0.982 19 E CA 0.803 57.226 56.400 0.039 0.000 0.800 19 E CB -0.055 29.689 29.700 0.072 0.000 0.756 19 E HN -0.015 nan 8.360 nan 0.000 0.449 20 V N 1.748 121.638 119.914 -0.041 0.000 2.688 20 V HA -0.249 3.871 4.120 0.000 0.000 0.256 20 V C 1.598 177.679 176.094 -0.021 0.000 1.084 20 V CA 2.044 64.321 62.300 -0.038 0.000 1.103 20 V CB -0.530 31.256 31.823 -0.062 0.000 0.688 20 V HN 0.313 nan 8.190 nan 0.000 0.480 21 D N 0.348 120.739 120.400 -0.015 0.000 2.146 21 D HA -0.009 4.631 4.640 0.000 0.000 0.209 21 D C 2.314 178.616 176.300 0.003 0.000 0.973 21 D CA 1.483 55.479 54.000 -0.006 0.000 0.860 21 D CB -0.228 40.570 40.800 -0.004 0.000 1.015 21 D HN 0.400 nan 8.370 nan 0.000 0.465 22 A N 1.256 124.084 122.820 0.012 0.000 1.948 22 A HA -0.186 4.134 4.320 0.000 0.000 0.220 22 A C 2.360 179.953 177.584 0.015 0.000 1.177 22 A CA 1.131 53.179 52.037 0.018 0.000 0.636 22 A CB -0.821 18.197 19.000 0.030 0.000 0.815 22 A HN 0.214 nan 8.150 nan 0.000 0.449 23 I N -0.750 119.828 120.570 0.014 0.000 2.202 23 I HA -0.190 3.980 4.170 0.000 0.000 0.242 23 I C 2.281 178.401 176.117 0.006 0.000 1.091 23 I CA 1.107 62.414 61.300 0.011 0.000 1.368 23 I CB -0.381 37.625 38.000 0.009 0.000 1.058 23 I HN 0.143 nan 8.210 nan 0.000 0.410 24 V N 0.660 120.575 119.914 0.001 0.000 2.594 24 V HA -0.268 3.852 4.120 0.000 0.000 0.253 24 V C 2.365 178.459 176.094 0.001 0.000 1.069 24 V CA 1.719 64.019 62.300 -0.001 0.000 1.082 24 V CB -0.621 31.199 31.823 -0.005 0.000 0.680 24 V HN 0.429 nan 8.190 nan 0.000 0.469 25 E N -0.395 119.807 120.200 0.004 0.000 2.028 25 E HA -0.181 4.169 4.350 0.000 0.000 0.191 25 E C 2.287 178.890 176.600 0.005 0.000 0.988 25 E CA 1.361 57.763 56.400 0.005 0.000 0.799 25 E CB -0.131 29.573 29.700 0.007 0.000 0.755 25 E HN 0.521 nan 8.360 nan 0.000 0.447 26 M N 0.238 119.842 119.600 0.007 0.000 2.296 26 M HA -0.113 4.367 4.480 0.000 0.000 0.265 26 M C 2.145 178.448 176.300 0.006 0.000 1.064 26 M CA 1.013 56.318 55.300 0.007 0.000 1.109 26 M CB -0.081 32.524 32.600 0.010 0.000 1.396 26 M HN 0.158 nan 8.290 nan 0.000 0.430 27 I N -0.237 120.336 120.570 0.005 0.000 2.394 27 I HA -0.232 3.938 4.170 0.000 0.000 0.251 27 I C 2.189 178.307 176.117 0.002 0.000 1.136 27 I CA 1.227 62.529 61.300 0.003 0.000 1.425 27 I CB -0.304 37.697 38.000 0.002 0.000 1.079 27 I HN 0.358 nan 8.210 nan 0.000 0.425 28 E N 0.491 120.692 120.200 0.002 0.000 2.107 28 E HA -0.089 4.261 4.350 0.000 0.000 0.191 28 E C 1.175 177.776 176.600 0.002 0.000 0.982 28 E CA 0.838 57.239 56.400 0.001 0.000 0.809 28 E CB 0.249 29.950 29.700 0.001 0.000 0.756 28 E HN 0.482 nan 8.360 nan 0.000 0.459 64 N N 0.100 118.818 118.700 0.030 0.000 2.084 64 N HA -0.189 4.551 4.740 0.000 0.000 0.190 64 N C 1.354 176.871 175.510 0.011 0.000 1.030 64 N CA 1.992 55.053 53.050 0.018 0.000 0.849 64 N CB -0.030 38.466 38.487 0.016 0.000 1.012 64 N HN 0.656 nan 8.380 nan 0.000 0.423 65 T N 0.389 114.948 114.554 0.009 0.000 2.803 65 T HA -0.097 4.253 4.350 0.000 0.000 0.269 65 T C 1.930 176.621 174.700 -0.015 0.000 1.052 65 T CA 0.844 62.942 62.100 -0.004 0.000 1.136 65 T CB -0.494 68.370 68.868 -0.007 0.000 0.864 65 T HN 0.156 nan 8.240 nan 0.000 0.467 66 L N 0.000 121.217 121.223 -0.010 0.000 2.179 66 L HA 0.140 4.480 4.340 0.000 0.000 0.208 66 L C 2.715 179.579 176.870 -0.010 0.000 1.096 66 L CA 0.792 55.619 54.840 -0.022 0.000 0.779 66 L CB -0.540 41.512 42.059 -0.011 0.000 0.922 66 L HN 0.274 nan 8.230 nan 0.000 0.443 67 L N -0.455 120.769 121.223 0.002 0.000 2.044 67 L HA -0.149 4.191 4.340 0.000 0.000 0.205 67 L C 2.414 179.283 176.870 -0.003 0.000 1.075 67 L CA 1.221 56.063 54.840 0.003 0.000 0.747 67 L CB -0.633 41.431 42.059 0.009 0.000 0.903 67 L HN 0.236 nan 8.230 nan 0.000 0.435 68 E N 0.054 120.252 120.200 -0.004 0.000 2.160 68 E HA -0.267 4.083 4.350 0.000 0.000 0.195 68 E C 2.195 178.788 176.600 -0.011 0.000 0.991 68 E CA 0.959 57.355 56.400 -0.006 0.000 0.810 68 E CB -0.073 29.624 29.700 -0.006 0.000 0.742 68 E HN 0.224 nan 8.360 nan 0.000 0.466 69 R N 1.133 121.623 120.500 -0.017 0.000 2.061 69 R HA -0.086 4.254 4.340 0.000 0.000 0.230 69 R C 2.139 178.427 176.300 -0.020 0.000 1.140 69 R CA 1.763 57.849 56.100 -0.024 0.000 0.940 69 R CB -0.808 29.469 30.300 -0.037 0.000 0.839 69 R HN 0.150 nan 8.270 nan 0.000 0.429 70 A N 0.665 123.475 122.820 -0.017 0.000 1.908 70 A HA -0.142 4.178 4.320 0.000 0.000 0.218 70 A C 2.301 179.879 177.584 -0.009 0.000 1.181 70 A CA 1.729 53.759 52.037 -0.013 0.000 0.627 70 A CB -0.809 18.186 19.000 -0.008 0.000 0.818 70 A HN 0.364 nan 8.150 nan 0.000 0.445 71 L N -0.418 120.800 121.223 -0.007 0.000 2.042 71 L HA -0.215 4.125 4.340 0.000 0.000 0.210 71 L C 1.670 178.535 176.870 -0.007 0.000 1.076 71 L CA 1.547 56.384 54.840 -0.005 0.000 0.749 71 L CB -0.805 41.252 42.059 -0.004 0.000 0.893 71 L HN 0.343 nan 8.230 nan 0.000 0.432 72 D N 0.093 120.487 120.400 -0.009 0.000 2.403 72 D HA -0.057 4.583 4.640 0.000 0.000 0.227 72 D C 0.256 176.550 176.300 -0.011 0.000 0.995 72 D CA 0.781 54.775 54.000 -0.010 0.000 0.928 72 D CB 0.023 40.816 40.800 -0.013 0.000 0.887 72 D HN 0.437 nan 8.370 nan 0.000 0.529 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 -0.010 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000