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 1coi_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVEALEKKVA ALESKVQALE KKVEALEHG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 V N 2.323 122.237 119.914 -0.000 0.000 2.295 2 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 2 V C 2.376 178.469 176.094 -0.001 0.000 1.049 2 V CA 2.555 64.855 62.300 -0.001 0.000 1.024 2 V CB -0.399 31.424 31.823 -0.001 0.000 0.648 2 V HN 0.294 nan 8.190 nan 0.000 0.447 3 E N 0.528 120.728 120.200 -0.000 0.000 2.110 3 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 3 E C 2.184 178.783 176.600 -0.000 0.000 0.988 3 E CA 1.422 57.822 56.400 -0.000 0.000 0.804 3 E CB -0.227 29.472 29.700 -0.000 0.000 0.745 3 E HN 0.563 nan 8.360 nan 0.000 0.458 4 A N 1.072 123.891 122.820 -0.000 0.000 1.902 4 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 4 A C 2.214 179.798 177.584 -0.001 0.000 1.181 4 A CA 1.055 53.091 52.037 -0.000 0.000 0.623 4 A CB -0.633 18.366 19.000 -0.000 0.000 0.818 4 A HN 0.340 nan 8.150 nan 0.000 0.443 5 L N -0.496 120.727 121.223 -0.001 0.000 2.083 5 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 5 L C 2.652 179.522 176.870 -0.001 0.000 1.083 5 L CA 1.146 55.986 54.840 -0.001 0.000 0.752 5 L CB -0.447 41.611 42.059 -0.001 0.000 0.899 5 L HN 0.417 nan 8.230 nan 0.000 0.433 6 E N 0.412 120.612 120.200 -0.001 0.000 2.058 6 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 6 E C 2.155 178.755 176.600 -0.001 0.000 0.997 6 E CA 1.311 57.711 56.400 -0.001 0.000 0.801 6 E CB -0.072 29.628 29.700 -0.001 0.000 0.746 6 E HN 0.490 nan 8.360 nan 0.000 0.450 7 K N 0.856 121.256 120.400 -0.000 0.000 2.057 7 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 7 K C 2.229 178.829 176.600 -0.000 0.000 1.050 7 K CA 1.059 57.346 56.287 -0.000 0.000 0.935 7 K CB -0.005 32.495 32.500 -0.000 0.000 0.715 7 K HN -0.026 nan 8.250 nan 0.000 0.439 8 K N 0.397 120.796 120.400 -0.001 0.000 2.057 8 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 8 K C 2.026 178.625 176.600 -0.001 0.000 1.050 8 K CA 1.113 57.400 56.287 -0.001 0.000 0.935 8 K CB -0.027 32.473 32.500 -0.001 0.000 0.715 8 K HN -0.062 nan 8.250 nan 0.000 0.439 9 V N 1.245 121.159 119.914 -0.001 0.000 2.427 9 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 9 V C 2.293 178.386 176.094 -0.001 0.000 1.051 9 V CA 1.956 64.255 62.300 -0.001 0.000 1.048 9 V CB -0.527 31.296 31.823 -0.001 0.000 0.666 9 V HN 0.340 nan 8.190 nan 0.000 0.456 10 A N 0.008 122.827 122.820 -0.001 0.000 1.933 10 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 10 A C 2.420 180.003 177.584 -0.000 0.000 1.175 10 A CA 1.970 54.007 52.037 -0.001 0.000 0.628 10 A CB -0.696 18.304 19.000 -0.000 0.000 0.814 10 A HN 0.547 nan 8.150 nan 0.000 0.444 11 A N -0.204 122.616 122.820 -0.000 0.000 1.877 11 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 11 A C 2.180 179.764 177.584 -0.000 0.000 1.186 11 A CA 1.475 53.512 52.037 -0.000 0.000 0.620 11 A CB -0.628 18.372 19.000 -0.000 0.000 0.822 11 A HN 0.461 nan 8.150 nan 0.000 0.443 12 L N -0.654 120.568 121.223 -0.001 0.000 2.046 12 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 12 L C 2.645 179.514 176.870 -0.001 0.000 1.077 12 L CA 1.786 56.625 54.840 -0.001 0.000 0.747 12 L CB -0.610 41.448 42.059 -0.001 0.000 0.896 12 L HN 0.490 nan 8.230 nan 0.000 0.432 13 E N -0.815 119.384 120.200 -0.001 0.000 2.118 13 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 13 E C 2.328 178.928 176.600 -0.001 0.000 0.992 13 E CA 1.453 57.852 56.400 -0.001 0.000 0.804 13 E CB -0.107 29.592 29.700 -0.001 0.000 0.741 13 E HN 0.304 nan 8.360 nan 0.000 0.458 14 S N 0.472 116.172 115.700 -0.000 0.000 2.356 14 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 14 S C 1.787 176.387 174.600 0.000 0.000 1.032 14 S CA 1.238 59.438 58.200 0.000 0.000 1.005 14 S CB 0.038 63.238 63.200 0.000 0.000 0.867 14 S HN 0.115 nan 8.310 nan 0.000 0.449 15 K N 0.302 120.702 120.400 -0.000 0.000 2.057 15 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 15 K C 2.027 178.627 176.600 -0.000 0.000 1.050 15 K CA 1.362 57.650 56.287 0.000 0.000 0.935 15 K CB -0.328 32.172 32.500 -0.000 0.000 0.715 15 K HN 0.240 nan 8.250 nan 0.000 0.439 16 V N 1.603 121.517 119.914 -0.001 0.000 2.427 16 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 16 V C 2.478 178.572 176.094 -0.001 0.000 1.051 16 V CA 1.689 63.988 62.300 -0.001 0.000 1.048 16 V CB -0.386 31.435 31.823 -0.002 0.000 0.666 16 V HN 0.392 nan 8.190 nan 0.000 0.456 17 Q N 0.081 119.881 119.800 -0.000 0.000 2.079 17 Q HA -0.166 4.173 4.340 -0.000 0.000 0.200 17 Q C 2.214 178.215 176.000 0.002 0.000 0.974 17 Q CA 1.848 57.651 55.803 0.000 0.000 0.840 17 Q CB -0.256 28.482 28.738 0.001 0.000 0.898 17 Q HN 0.609 nan 8.270 nan 0.000 0.430 18 A N 0.803 123.624 122.820 0.002 0.000 1.873 18 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 18 A C 2.062 179.648 177.584 0.003 0.000 1.186 18 A CA 1.078 53.116 52.037 0.002 0.000 0.616 18 A CB -0.753 18.248 19.000 0.002 0.000 0.823 18 A HN 0.467 nan 8.150 nan 0.000 0.442 19 L N -0.894 120.330 121.223 0.002 0.000 2.042 19 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 19 L C 2.662 179.534 176.870 0.003 0.000 1.076 19 L CA 1.927 56.769 54.840 0.002 0.000 0.749 19 L CB -0.433 41.626 42.059 0.001 0.000 0.893 19 L HN 0.537 nan 8.230 nan 0.000 0.432 20 E N -0.318 119.883 120.200 0.002 0.000 2.097 20 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 20 E C 2.156 178.760 176.600 0.007 0.000 1.000 20 E CA 1.224 57.626 56.400 0.002 0.000 0.804 20 E CB 0.225 29.925 29.700 -0.000 0.000 0.740 20 E HN 0.230 nan 8.360 nan 0.000 0.454 21 K N 0.488 120.892 120.400 0.007 0.000 2.103 21 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 21 K C 2.012 178.619 176.600 0.011 0.000 1.052 21 K CA 0.810 57.103 56.287 0.010 0.000 0.945 21 K CB -0.135 32.370 32.500 0.008 0.000 0.722 21 K HN 0.095 nan 8.250 nan 0.000 0.443 22 K N 0.661 121.067 120.400 0.009 0.000 2.009 22 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 22 K C 2.143 178.749 176.600 0.011 0.000 1.049 22 K CA 1.321 57.613 56.287 0.008 0.000 0.929 22 K CB -0.248 32.255 32.500 0.006 0.000 0.714 22 K HN -0.123 nan 8.250 nan 0.000 0.440 23 V N 1.524 121.444 119.914 0.011 0.000 2.407 23 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 23 V C 2.161 178.269 176.094 0.023 0.000 1.055 23 V CA 1.666 63.974 62.300 0.014 0.000 1.049 23 V CB -0.422 31.407 31.823 0.011 0.000 0.662 23 V HN 0.377 nan 8.190 nan 0.000 0.455 24 E N 0.041 120.256 120.200 0.026 0.000 2.118 24 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 24 E C 2.252 178.874 176.600 0.037 0.000 0.992 24 E CA 1.332 57.757 56.400 0.041 0.000 0.804 24 E CB -0.218 29.505 29.700 0.037 0.000 0.741 24 E HN 0.617 nan 8.360 nan 0.000 0.458 25 A N 0.340 123.174 122.820 0.024 0.000 1.969 25 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 25 A C 2.042 179.636 177.584 0.016 0.000 1.169 25 A CA 0.911 52.958 52.037 0.017 0.000 0.635 25 A CB -0.328 18.679 19.000 0.012 0.000 0.810 25 A HN 0.224 nan 8.150 nan 0.000 0.445 26 L N -1.068 120.167 121.223 0.019 0.000 2.162 26 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 26 L C 0.839 177.723 176.870 0.024 0.000 1.086 26 L CA 0.881 55.732 54.840 0.018 0.000 0.778 26 L CB -0.226 41.843 42.059 0.016 0.000 0.928 26 L HN 0.683 nan 8.230 nan 0.000 0.446 27 E N -2.290 117.934 120.200 0.039 0.000 2.390 27 E HA 0.210 4.560 4.350 -0.000 0.000 0.277 27 E C -0.605 176.066 176.600 0.118 0.000 0.939 27 E CA -0.898 55.538 56.400 0.060 0.000 0.769 27 E CB 0.949 30.682 29.700 0.056 0.000 1.251 27 E HN 0.082 nan 8.360 nan 0.000 0.450 28 H N 0.872 119.942 119.070 -0.000 0.000 3.025 28 H HA -0.173 4.383 4.556 -0.000 0.000 0.306 28 H C -0.150 175.178 175.328 -0.000 0.000 0.903 28 H CA 2.004 58.052 56.048 -0.000 0.000 0.966 28 H CB -1.121 28.641 29.762 -0.000 0.000 1.577 28 H HN 1.576 nan 8.280 nan 0.000 0.333 29 G N 0.000 108.737 108.800 -0.105 0.000 0.000 29 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 29 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 29 G CA 0.000 45.077 45.100 -0.038 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000