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 2otl_1_G 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 0.000 176.087 176.117 -0.050 0.000 1.063 12 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 12 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 13 P HA 0.118 nan 4.420 nan 0.000 0.266 13 P C 0.845 178.073 177.300 -0.120 0.000 1.195 13 P CA 0.238 63.310 63.100 -0.047 0.000 0.768 13 P CB 1.016 32.676 31.700 -0.067 0.000 0.838 14 E N 1.804 122.008 120.200 0.006 0.000 2.047 14 E HA -0.134 4.216 4.350 0.000 0.000 0.191 14 E C 1.712 178.307 176.600 -0.008 0.000 0.987 14 E CA 0.943 57.348 56.400 0.008 0.000 0.799 14 E CB -0.326 29.416 29.700 0.071 0.000 0.752 14 E HN 0.709 nan 8.360 nan 0.000 0.449 15 W N 2.064 123.364 121.300 -0.000 0.000 2.359 15 W HA -0.156 4.504 4.660 -0.000 0.000 0.275 15 W C 1.102 177.621 176.519 -0.000 0.000 1.217 15 W CA 0.705 58.050 57.345 -0.000 0.000 1.196 15 W CB -0.478 28.982 29.460 -0.000 0.000 1.129 15 W HN -0.043 nan 8.180 nan 0.000 0.566 16 K N 0.621 120.473 120.400 -0.913 0.000 2.137 16 K HA -0.083 4.237 4.320 0.000 0.000 0.202 16 K C 2.366 178.748 176.600 -0.363 0.000 1.052 16 K CA 1.390 57.166 56.287 -0.853 0.000 0.961 16 K CB -0.256 31.701 32.500 -0.906 0.000 0.741 16 K HN 0.190 nan 8.250 nan 0.000 0.452 17 Q N 0.691 120.342 119.800 -0.249 0.000 2.123 17 Q HA -0.134 4.206 4.340 0.000 0.000 0.199 17 Q C 1.703 177.656 176.000 -0.079 0.000 0.966 17 Q CA 1.176 56.899 55.803 -0.133 0.000 0.845 17 Q CB 0.119 28.801 28.738 -0.093 0.000 0.907 17 Q HN 0.348 nan 8.270 nan 0.000 0.439 18 E N 0.547 120.716 120.200 -0.052 0.000 2.152 18 E HA -0.197 4.153 4.350 0.000 0.000 0.192 18 E C 1.789 178.392 176.600 0.005 0.000 0.983 18 E CA 0.858 57.258 56.400 -0.001 0.000 0.818 18 E CB 0.136 29.864 29.700 0.047 0.000 0.758 18 E HN 0.221 nan 8.360 nan 0.000 0.467 19 E N 0.746 120.941 120.200 -0.009 0.000 2.072 19 E HA -0.130 4.220 4.350 0.000 0.000 0.190 19 E C 1.976 178.564 176.600 -0.021 0.000 0.982 19 E CA 0.784 57.189 56.400 0.008 0.000 0.803 19 E CB -0.031 29.677 29.700 0.014 0.000 0.755 19 E HN -0.010 nan 8.360 nan 0.000 0.453 20 V N 1.734 121.613 119.914 -0.057 0.000 2.392 20 V HA -0.284 3.836 4.120 0.000 0.000 0.249 20 V C 1.712 177.790 176.094 -0.028 0.000 1.059 20 V CA 2.213 64.483 62.300 -0.050 0.000 1.051 20 V CB -0.610 31.173 31.823 -0.068 0.000 0.658 20 V HN 0.337 nan 8.190 nan 0.000 0.455 21 D N 0.480 120.866 120.400 -0.022 0.000 2.097 21 D HA -0.100 4.540 4.640 0.000 0.000 0.197 21 D C 2.259 178.558 176.300 -0.002 0.000 0.984 21 D CA 1.633 55.626 54.000 -0.011 0.000 0.826 21 D CB -0.325 40.471 40.800 -0.008 0.000 0.973 21 D HN 0.459 nan 8.370 nan 0.000 0.460 22 A N 0.803 123.626 122.820 0.005 0.000 1.972 22 A HA -0.125 4.195 4.320 0.000 0.000 0.219 22 A C 2.343 179.932 177.584 0.009 0.000 1.169 22 A CA 0.867 52.911 52.037 0.012 0.000 0.635 22 A CB -0.621 18.393 19.000 0.023 0.000 0.810 22 A HN 0.202 nan 8.150 nan 0.000 0.446 23 I N -0.785 119.787 120.570 0.004 0.000 2.333 23 I HA -0.143 4.027 4.170 0.000 0.000 0.246 23 I C 2.227 178.344 176.117 -0.001 0.000 1.106 23 I CA 0.757 62.058 61.300 0.003 0.000 1.411 23 I CB -0.411 37.588 38.000 -0.002 0.000 1.082 23 I HN 0.105 nan 8.210 nan 0.000 0.420 24 V N 1.026 120.937 119.914 -0.005 0.000 2.392 24 V HA -0.280 3.840 4.120 0.000 0.000 0.249 24 V C 2.389 178.482 176.094 -0.002 0.000 1.059 24 V CA 1.864 64.161 62.300 -0.006 0.000 1.051 24 V CB -0.713 31.105 31.823 -0.009 0.000 0.658 24 V HN 0.439 nan 8.190 nan 0.000 0.455 25 E N -0.485 119.715 120.200 -0.000 0.000 2.051 25 E HA -0.226 4.124 4.350 0.000 0.000 0.192 25 E C 2.263 178.864 176.600 0.002 0.000 0.991 25 E CA 1.534 57.935 56.400 0.002 0.000 0.799 25 E CB -0.197 29.506 29.700 0.004 0.000 0.748 25 E HN 0.527 nan 8.360 nan 0.000 0.449 26 M N 0.255 119.857 119.600 0.004 0.000 2.175 26 M HA -0.122 4.358 4.480 0.000 0.000 0.264 26 M C 2.214 178.516 176.300 0.003 0.000 1.063 26 M CA 1.141 56.444 55.300 0.004 0.000 1.119 26 M CB -0.107 32.497 32.600 0.006 0.000 1.377 26 M HN 0.125 nan 8.290 nan 0.000 0.415 27 I N -0.227 120.344 120.570 0.001 0.000 2.361 27 I HA -0.260 3.910 4.170 0.000 0.000 0.251 27 I C 2.043 178.160 176.117 -0.000 0.000 1.133 27 I CA 1.280 62.580 61.300 0.000 0.000 1.413 27 I CB -0.450 37.549 38.000 -0.002 0.000 1.073 27 I HN 0.357 nan 8.210 nan 0.000 0.424 28 E N 0.669 120.869 120.200 -0.000 0.000 2.028 28 E HA -0.089 4.261 4.350 0.000 0.000 0.190 28 E C 1.331 177.932 176.600 0.000 0.000 0.984 28 E CA 1.191 57.591 56.400 -0.001 0.000 0.800 28 E CB 0.036 29.735 29.700 -0.001 0.000 0.758 28 E HN 0.497 nan 8.360 nan 0.000 0.448 64 N N 0.030 118.741 118.700 0.019 0.000 2.258 64 N HA -0.205 4.535 4.740 0.000 0.000 0.187 64 N C 1.371 176.881 175.510 0.000 0.000 1.012 64 N CA 2.002 55.058 53.050 0.010 0.000 0.870 64 N CB 0.083 38.576 38.487 0.010 0.000 0.977 64 N HN 0.621 nan 8.380 nan 0.000 0.434 65 T N -0.537 114.015 114.554 -0.003 0.000 2.904 65 T HA 0.023 4.373 4.350 0.000 0.000 0.267 65 T C 1.895 176.577 174.700 -0.030 0.000 1.059 65 T CA 0.519 62.609 62.100 -0.016 0.000 1.137 65 T CB -0.325 68.530 68.868 -0.020 0.000 0.879 65 T HN 0.132 nan 8.240 nan 0.000 0.467 66 L N 0.097 121.301 121.223 -0.033 0.000 2.313 66 L HA 0.224 4.564 4.340 0.000 0.000 0.214 66 L C 2.548 179.401 176.870 -0.027 0.000 1.119 66 L CA 0.482 55.294 54.840 -0.046 0.000 0.809 66 L CB -0.510 41.515 42.059 -0.056 0.000 0.933 66 L HN 0.253 nan 8.230 nan 0.000 0.449 67 L N -0.501 120.714 121.223 -0.013 0.000 2.068 67 L HA -0.115 4.225 4.340 0.000 0.000 0.204 67 L C 2.394 179.257 176.870 -0.011 0.000 1.076 67 L CA 1.133 55.968 54.840 -0.008 0.000 0.753 67 L CB -0.460 41.599 42.059 -0.000 0.000 0.910 67 L HN 0.239 nan 8.230 nan 0.000 0.439 68 E N 0.029 120.222 120.200 -0.012 0.000 2.110 68 E HA -0.255 4.095 4.350 0.000 0.000 0.193 68 E C 2.212 178.801 176.600 -0.018 0.000 0.988 68 E CA 0.903 57.295 56.400 -0.013 0.000 0.804 68 E CB -0.000 29.692 29.700 -0.012 0.000 0.745 68 E HN 0.195 nan 8.360 nan 0.000 0.458 69 R N 1.074 121.559 120.500 -0.025 0.000 2.070 69 R HA -0.092 4.248 4.340 0.000 0.000 0.233 69 R C 2.078 178.362 176.300 -0.027 0.000 1.137 69 R CA 1.737 57.818 56.100 -0.031 0.000 0.945 69 R CB -0.711 29.561 30.300 -0.046 0.000 0.845 69 R HN 0.148 nan 8.270 nan 0.000 0.430 70 A N 0.020 122.826 122.820 -0.025 0.000 2.019 70 A HA -0.066 4.254 4.320 0.000 0.000 0.219 70 A C 2.161 179.737 177.584 -0.014 0.000 1.164 70 A CA 1.295 53.321 52.037 -0.019 0.000 0.644 70 A CB -0.492 18.499 19.000 -0.016 0.000 0.805 70 A HN 0.345 nan 8.150 nan 0.000 0.449 71 L N -1.107 120.109 121.223 -0.012 0.000 2.102 71 L HA -0.080 4.260 4.340 0.000 0.000 0.202 71 L C 1.827 178.691 176.870 -0.010 0.000 1.076 71 L CA 1.079 55.913 54.840 -0.009 0.000 0.761 71 L CB -0.564 41.491 42.059 -0.008 0.000 0.921 71 L HN 0.302 nan 8.230 nan 0.000 0.444 72 D N 0.190 120.583 120.400 -0.012 0.000 2.354 72 D HA -0.098 4.542 4.640 0.000 0.000 0.216 72 D C 0.155 176.447 176.300 -0.013 0.000 0.970 72 D CA 0.882 54.875 54.000 -0.012 0.000 0.905 72 D CB 0.118 40.909 40.800 -0.015 0.000 0.903 72 D HN 0.379 nan 8.370 nan 0.000 0.508 73 D N 0.000 120.392 120.400 -0.013 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.992 54.000 -0.013 0.000 0.000 73 D CB 0.000 40.791 40.800 -0.016 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000