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 1zaw_1_Y DATA FIRST_RESID 2 DATA SEQUENCE TIDEIIEAIE KLTVSELAEL VKKLEDKF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 I N 0.616 121.187 120.570 0.002 0.000 2.127 3 I HA 0.056 4.226 4.170 0.000 0.000 0.241 3 I C 1.820 177.938 176.117 0.003 0.000 1.075 3 I CA 1.737 63.038 61.300 0.002 0.000 1.334 3 I CB -1.183 36.817 38.000 0.000 0.000 1.040 3 I HN 0.561 nan 8.210 nan 0.000 0.405 4 D N 0.423 120.825 120.400 0.003 0.000 2.234 4 D HA -0.082 4.559 4.640 0.000 0.000 0.205 4 D C 2.121 178.423 176.300 0.004 0.000 0.962 4 D CA 0.686 54.688 54.000 0.003 0.000 0.855 4 D CB -0.272 40.530 40.800 0.002 0.000 0.951 4 D HN 0.433 nan 8.370 nan 0.000 0.500 5 E N 0.305 120.507 120.200 0.004 0.000 2.209 5 E HA -0.107 4.243 4.350 0.000 0.000 0.196 5 E C 2.163 178.767 176.600 0.006 0.000 0.993 5 E CA 0.497 56.899 56.400 0.004 0.000 0.819 5 E CB 0.138 29.841 29.700 0.004 0.000 0.745 5 E HN 0.451 nan 8.360 nan 0.000 0.477 6 I N 0.192 120.766 120.570 0.007 0.000 2.429 6 I HA -0.111 4.059 4.170 0.000 0.000 0.247 6 I C 2.393 178.515 176.117 0.009 0.000 1.099 6 I CA 0.327 61.632 61.300 0.009 0.000 1.422 6 I CB -0.156 37.850 38.000 0.011 0.000 1.112 6 I HN -0.025 nan 8.210 nan 0.000 0.430 7 I N 1.174 121.748 120.570 0.008 0.000 2.248 7 I HA -0.335 3.835 4.170 0.000 0.000 0.248 7 I C 2.617 178.738 176.117 0.007 0.000 1.107 7 I CA 1.607 62.911 61.300 0.007 0.000 1.373 7 I CB -0.378 37.626 38.000 0.006 0.000 1.055 7 I HN 0.371 nan 8.210 nan 0.000 0.418 8 E N 1.408 121.611 120.200 0.006 0.000 2.017 8 E HA -0.261 4.089 4.350 0.000 0.000 0.193 8 E C 2.273 178.876 176.600 0.006 0.000 0.997 8 E CA 1.506 57.909 56.400 0.005 0.000 0.804 8 E CB -0.088 29.614 29.700 0.004 0.000 0.757 8 E HN 0.469 nan 8.360 nan 0.000 0.448 9 A N 0.779 123.603 122.820 0.006 0.000 2.070 9 A HA -0.133 4.187 4.320 0.000 0.000 0.220 9 A C 2.089 179.677 177.584 0.007 0.000 1.159 9 A CA 1.072 53.113 52.037 0.007 0.000 0.656 9 A CB -0.530 18.474 19.000 0.007 0.000 0.800 9 A HN 0.354 nan 8.150 nan 0.000 0.453 10 I N -0.688 119.887 120.570 0.009 0.000 2.193 10 I HA -0.205 3.965 4.170 0.000 0.000 0.240 10 I C 2.408 178.530 176.117 0.008 0.000 1.084 10 I CA 1.371 62.676 61.300 0.010 0.000 1.365 10 I CB -0.514 37.493 38.000 0.012 0.000 1.064 10 I HN 0.396 nan 8.210 nan 0.000 0.410 11 E N 1.013 121.217 120.200 0.007 0.000 2.110 11 E HA -0.237 4.113 4.350 0.000 0.000 0.193 11 E C 1.797 178.400 176.600 0.005 0.000 0.988 11 E CA 1.051 57.454 56.400 0.006 0.000 0.804 11 E CB -0.083 29.620 29.700 0.005 0.000 0.745 11 E HN 0.220 nan 8.360 nan 0.000 0.458 12 K N 0.548 120.951 120.400 0.005 0.000 2.504 12 K HA 0.049 4.370 4.320 0.000 0.000 0.195 12 K C 0.383 176.985 176.600 0.004 0.000 1.036 12 K CA 0.223 56.512 56.287 0.004 0.000 0.984 12 K CB -0.170 32.332 32.500 0.004 0.000 0.788 12 K HN 0.060 nan 8.250 nan 0.000 0.488 13 L N 1.318 122.544 121.223 0.004 0.000 2.439 13 L HA 0.052 4.392 4.340 0.000 0.000 0.269 13 L C 1.175 178.047 176.870 0.003 0.000 1.179 13 L CA -0.352 54.491 54.840 0.004 0.000 0.828 13 L CB 0.479 42.541 42.059 0.005 0.000 1.106 13 L HN 0.207 nan 8.230 nan 0.000 0.467 14 T N -0.851 113.704 114.554 0.002 0.000 2.793 14 T HA 0.185 4.535 4.350 0.000 0.000 0.299 14 T C 1.071 175.772 174.700 0.001 0.000 1.038 14 T CA -0.753 61.348 62.100 0.001 0.000 0.948 14 T CB 0.928 69.797 68.868 0.001 0.000 1.231 14 T HN 0.256 nan 8.240 nan 0.000 0.538 15 V N 1.088 121.002 119.914 0.001 0.000 2.878 15 V HA -0.019 4.101 4.120 0.000 0.000 0.250 15 V C 2.925 179.019 176.094 -0.001 0.000 1.075 15 V CA 1.500 63.800 62.300 0.000 0.000 1.096 15 V CB -0.664 31.159 31.823 0.000 0.000 0.724 15 V HN 1.036 nan 8.190 nan 0.000 0.467 16 S N -0.475 115.224 115.700 -0.001 0.000 2.470 16 S HA -0.018 4.452 4.470 0.000 0.000 0.225 16 S C 1.619 176.218 174.600 -0.003 0.000 1.006 16 S CA 0.651 58.849 58.200 -0.003 0.000 0.934 16 S CB -0.062 63.136 63.200 -0.003 0.000 0.778 16 S HN 0.671 nan 8.310 nan 0.000 0.517 17 E N 1.455 121.654 120.200 -0.002 0.000 2.042 17 E HA 0.135 4.486 4.350 0.000 0.000 0.189 17 E C 1.934 178.533 176.600 -0.001 0.000 0.974 17 E CA 0.787 57.186 56.400 -0.002 0.000 0.806 17 E CB -0.298 29.402 29.700 0.000 0.000 0.769 17 E HN 0.397 nan 8.360 nan 0.000 0.451 18 L N 0.855 122.078 121.223 0.000 0.000 2.079 18 L HA -0.169 4.171 4.340 0.000 0.000 0.210 18 L C 2.462 179.331 176.870 -0.002 0.000 1.081 18 L CA 0.949 55.790 54.840 0.002 0.000 0.752 18 L CB -0.373 41.688 42.059 0.004 0.000 0.896 18 L HN 0.150 nan 8.230 nan 0.000 0.433 19 A N -0.783 122.035 122.820 -0.003 0.000 2.121 19 A HA -0.204 4.116 4.320 0.000 0.000 0.218 19 A C 2.242 179.820 177.584 -0.011 0.000 1.154 19 A CA 1.654 53.687 52.037 -0.006 0.000 0.679 19 A CB -0.297 18.700 19.000 -0.006 0.000 0.795 19 A HN 0.536 nan 8.150 nan 0.000 0.458 20 E N -0.733 119.461 120.200 -0.011 0.000 2.244 20 E HA 0.070 4.420 4.350 0.000 0.000 0.196 20 E C 1.863 178.451 176.600 -0.019 0.000 0.939 20 E CA 0.146 56.537 56.400 -0.015 0.000 0.884 20 E CB -0.138 29.555 29.700 -0.012 0.000 0.850 20 E HN 0.506 nan 8.360 nan 0.000 0.481 21 L N 1.071 122.287 121.223 -0.012 0.000 1.971 21 L HA -0.203 4.138 4.340 0.000 0.000 0.215 21 L C 2.354 179.212 176.870 -0.020 0.000 1.072 21 L CA 1.498 56.333 54.840 -0.009 0.000 0.758 21 L CB -0.356 41.705 42.059 0.003 0.000 0.889 21 L HN 0.104 nan 8.230 nan 0.000 0.433 22 V N 0.260 120.165 119.914 -0.015 0.000 2.317 22 V HA -0.353 3.767 4.120 0.000 0.000 0.251 22 V C 2.721 178.781 176.094 -0.057 0.000 1.065 22 V CA 2.054 64.340 62.300 -0.022 0.000 1.049 22 V CB -0.820 30.997 31.823 -0.010 0.000 0.651 22 V HN 0.470 nan 8.190 nan 0.000 0.450 23 K N 0.548 120.918 120.400 -0.050 0.000 2.032 23 K HA -0.205 4.115 4.320 0.000 0.000 0.209 23 K C 2.172 178.716 176.600 -0.094 0.000 1.048 23 K CA 1.773 58.022 56.287 -0.063 0.000 0.927 23 K CB -0.295 32.178 32.500 -0.044 0.000 0.712 23 K HN 0.482 nan 8.250 nan 0.000 0.441 24 K N 0.367 120.717 120.400 -0.083 0.000 2.057 24 K HA -0.061 4.260 4.320 0.000 0.000 0.206 24 K C 2.311 178.806 176.600 -0.175 0.000 1.050 24 K CA 1.110 57.338 56.287 -0.097 0.000 0.935 24 K CB -0.138 32.328 32.500 -0.056 0.000 0.715 24 K HN 0.100 nan 8.250 nan 0.000 0.439 25 L N 1.216 122.321 121.223 -0.196 0.000 2.017 25 L HA -0.199 4.142 4.340 0.000 0.000 0.208 25 L C 2.068 178.434 176.870 -0.841 0.000 1.073 25 L CA 1.393 55.995 54.840 -0.397 0.000 0.745 25 L CB -0.497 41.476 42.059 -0.143 0.000 0.894 25 L HN 0.226 nan 8.230 nan 0.000 0.432 26 E N -0.002 119.909 120.200 -0.481 0.000 2.396 26 E HA -0.209 4.141 4.350 0.000 0.000 0.200 26 E C 1.336 177.717 176.600 -0.364 0.000 1.023 26 E CA 0.884 57.039 56.400 -0.409 0.000 0.857 26 E CB -0.080 29.509 29.700 -0.184 0.000 0.775 26 E HN 0.568 nan 8.360 nan 0.000 0.525 27 D N 0.467 120.667 120.400 -0.334 0.000 2.216 27 D HA -0.046 4.595 4.640 0.000 0.000 0.208 27 D C 1.684 177.859 176.300 -0.208 0.000 0.960 27 D CA 0.619 54.495 54.000 -0.207 0.000 0.861 27 D CB 0.106 40.825 40.800 -0.135 0.000 0.985 27 D HN -0.065 nan 8.370 nan 0.000 0.493 28 K N 0.054 120.266 120.400 -0.312 0.000 2.147 28 K HA -0.017 4.303 4.320 0.000 0.000 0.205 28 K C 0.493 177.128 176.600 0.057 0.000 1.049 28 K CA 0.806 57.027 56.287 -0.111 0.000 0.936 28 K CB -0.044 32.465 32.500 0.015 0.000 0.722 28 K HN 0.198 nan 8.250 nan 0.000 0.446 29 F N 0.000 119.950 119.950 -0.000 0.000 2.286 29 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 29 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 29 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 29 F HN 0.000 nan 8.300 nan 0.000 0.574