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 2hdn_1_E DATA FIRST_RESID 8 DATA SEQUENCE TKPHVNVGTI GHVDHGKTTL TAAITTVLAK TYG 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.713 174.700 0.021 0.000 1.109 8 T CA 0.000 62.111 62.100 0.018 0.000 1.349 8 T CB 0.000 68.882 68.868 0.023 0.000 0.612 9 K N 1.825 122.238 120.400 0.021 0.000 2.518 9 K HA 0.300 4.620 4.320 -0.000 0.000 0.276 9 K C -2.124 174.495 176.600 0.032 0.000 0.974 9 K CA -0.776 55.520 56.287 0.016 0.000 0.986 9 K CB -0.167 32.336 32.500 0.005 0.000 0.901 9 K HN 0.391 nan 8.250 nan 0.000 0.497 10 P HA 0.019 nan 4.420 nan 0.000 0.272 10 P C -0.985 176.351 177.300 0.060 0.000 1.223 10 P CA -0.039 63.084 63.100 0.040 0.000 0.784 10 P CB 0.519 32.229 31.700 0.016 0.000 0.923 11 H N 1.419 120.483 119.070 -0.011 0.000 2.481 11 H HA 0.460 5.016 4.556 -0.000 0.000 0.333 11 H C -1.369 173.952 175.328 -0.011 0.000 1.066 11 H CA -0.485 55.556 56.048 -0.011 0.000 1.209 11 H CB 0.984 30.741 29.762 -0.008 0.000 1.445 11 H HN 0.025 nan 8.280 nan 0.000 0.488 12 V N 5.365 125.195 119.914 -0.140 0.000 2.735 12 V HA 0.247 4.367 4.120 -0.000 0.000 0.310 12 V C -0.057 176.001 176.094 -0.061 0.000 1.061 12 V CA -1.124 61.154 62.300 -0.037 0.000 0.913 12 V CB 1.992 33.782 31.823 -0.055 0.000 1.005 12 V HN 0.739 nan 8.190 nan 0.000 0.428 13 N N 2.783 121.502 118.700 0.032 0.000 2.419 13 N HA 0.673 5.413 4.740 -0.000 0.000 0.277 13 N C -0.422 175.092 175.510 0.006 0.000 1.006 13 N CA -0.127 52.943 53.050 0.033 0.000 0.923 13 N CB 2.413 40.944 38.487 0.072 0.000 1.140 13 N HN 0.674 nan 8.380 nan 0.000 0.488 14 V N -1.124 118.786 119.914 -0.008 0.000 3.119 14 V HA 1.059 5.179 4.120 -0.000 0.000 0.311 14 V C 0.248 176.340 176.094 -0.003 0.000 1.259 14 V CA -0.843 61.452 62.300 -0.008 0.000 1.067 14 V CB 1.636 33.447 31.823 -0.020 0.000 1.123 14 V HN 0.668 nan 8.190 nan 0.000 0.463 15 G N -0.315 108.484 108.800 -0.002 0.000 2.523 15 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 15 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 15 G C -0.853 174.048 174.900 0.002 0.000 1.450 15 G CA 0.029 45.129 45.100 0.000 0.000 0.790 15 G HN 1.491 nan 8.290 nan 0.000 0.496 16 T N -0.700 113.856 114.554 0.004 0.000 2.771 16 T HA 0.708 5.058 4.350 -0.000 0.000 0.281 16 T C 0.406 175.110 174.700 0.007 0.000 0.982 16 T CA -0.561 61.544 62.100 0.008 0.000 0.978 16 T CB 1.123 69.999 68.868 0.012 0.000 0.930 16 T HN 1.084 nan 8.240 nan 0.000 0.447 17 I N -0.717 119.859 120.570 0.011 0.000 3.170 17 I HA 0.991 5.161 4.170 -0.000 0.000 0.312 17 I C 0.230 176.356 176.117 0.015 0.000 1.085 17 I CA -1.237 60.066 61.300 0.005 0.000 0.999 17 I CB 1.826 39.829 38.000 0.004 0.000 1.233 17 I HN 1.084 nan 8.210 nan 0.000 0.467 18 G N 0.651 109.452 108.800 0.002 0.000 2.347 18 G HA2 0.046 4.006 3.960 -0.000 0.000 0.477 18 G HA3 0.046 4.006 3.960 -0.000 0.000 0.477 18 G C -1.594 173.272 174.900 -0.056 0.000 1.349 18 G CA -0.856 44.251 45.100 0.013 0.000 1.000 18 G HN 1.167 nan 8.290 nan 0.000 0.605 19 H N -0.904 118.022 119.070 -0.240 0.000 2.871 19 H HA 0.428 4.984 4.556 0.000 0.000 0.355 19 H C 1.239 176.362 175.328 -0.343 0.000 1.092 19 H CA 1.017 56.821 56.048 -0.406 0.000 1.420 19 H CB 1.259 30.538 29.762 -0.805 0.000 1.400 19 H HN 0.995 nan 8.280 nan 0.000 0.604 20 V N 4.202 123.774 119.914 -0.570 0.000 2.872 20 V HA -0.056 4.064 4.120 -0.000 0.000 0.307 20 V C 0.313 176.406 176.094 -0.002 0.000 1.072 20 V CA 0.787 62.949 62.300 -0.231 0.000 1.148 20 V CB 0.246 31.922 31.823 -0.244 0.000 0.954 20 V HN 1.177 nan 8.190 nan 0.000 0.490 21 D N 2.225 122.658 120.400 0.056 0.000 2.978 21 D HA -0.228 4.412 4.640 -0.000 0.000 0.205 21 D C 0.915 177.364 176.300 0.249 0.000 1.093 21 D CA 1.878 55.959 54.000 0.136 0.000 1.006 21 D CB -1.245 39.639 40.800 0.139 0.000 1.116 21 D HN 0.981 nan 8.370 nan 0.000 0.419 22 H N -0.428 118.684 119.070 0.069 0.000 2.555 22 H HA 0.210 4.766 4.556 -0.000 0.000 0.269 22 H C 1.907 177.255 175.328 0.034 0.000 0.988 22 H CA 0.699 56.782 56.048 0.057 0.000 1.178 22 H CB 0.506 30.313 29.762 0.075 0.000 1.373 22 H HN 0.399 nan 8.280 nan 0.000 0.588 23 G N 0.960 109.843 108.800 0.140 0.000 2.159 23 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.170 23 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.170 23 G C 1.001 175.936 174.900 0.058 0.000 1.007 23 G CA 0.144 45.289 45.100 0.076 0.000 0.672 23 G HN 0.280 nan 8.290 nan 0.000 0.507 24 K N -0.093 120.344 120.400 0.061 0.000 2.059 24 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 24 K C 2.509 179.124 176.600 0.025 0.000 1.050 24 K CA 2.129 58.439 56.287 0.038 0.000 0.927 24 K CB -0.297 32.219 32.500 0.027 0.000 0.714 24 K HN 0.398 nan 8.250 nan 0.000 0.447 25 T N 0.225 114.792 114.554 0.022 0.000 2.857 25 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 25 T C 2.107 176.817 174.700 0.016 0.000 1.048 25 T CA 1.704 63.813 62.100 0.015 0.000 1.139 25 T CB -0.378 68.497 68.868 0.012 0.000 0.874 25 T HN 0.498 nan 8.240 nan 0.000 0.455 26 T N 1.273 115.839 114.554 0.020 0.000 2.867 26 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 26 T C 1.956 176.665 174.700 0.016 0.000 1.057 26 T CA 0.648 62.758 62.100 0.017 0.000 1.136 26 T CB -0.585 68.294 68.868 0.018 0.000 0.874 26 T HN 0.177 nan 8.240 nan 0.000 0.466 27 L N 1.829 123.063 121.223 0.019 0.000 2.083 27 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 27 L C 2.512 179.390 176.870 0.013 0.000 1.083 27 L CA 1.949 56.799 54.840 0.017 0.000 0.752 27 L CB -1.360 40.711 42.059 0.020 0.000 0.899 27 L HN 0.246 nan 8.230 nan 0.000 0.433 28 T N 0.026 114.587 114.554 0.012 0.000 2.684 28 T HA -0.178 4.171 4.350 -0.000 0.000 0.267 28 T C 1.925 176.630 174.700 0.009 0.000 1.036 28 T CA 1.490 63.595 62.100 0.009 0.000 1.148 28 T CB -0.571 68.302 68.868 0.008 0.000 0.863 28 T HN 0.553 nan 8.240 nan 0.000 0.436 29 A N 1.499 124.326 122.820 0.010 0.000 1.883 29 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 29 A C 2.663 180.254 177.584 0.012 0.000 1.186 29 A CA 2.003 54.046 52.037 0.010 0.000 0.624 29 A CB -1.213 17.793 19.000 0.010 0.000 0.822 29 A HN 0.515 nan 8.150 nan 0.000 0.444 30 A N 0.063 122.890 122.820 0.013 0.000 1.883 30 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 30 A C 2.138 179.732 177.584 0.017 0.000 1.186 30 A CA 1.651 53.696 52.037 0.014 0.000 0.624 30 A CB -0.707 18.301 19.000 0.014 0.000 0.822 30 A HN 0.523 nan 8.150 nan 0.000 0.444 31 I N -0.690 119.889 120.570 0.014 0.000 2.127 31 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 31 I C 2.673 178.800 176.117 0.017 0.000 1.075 31 I CA 1.903 63.211 61.300 0.013 0.000 1.334 31 I CB -0.975 37.027 38.000 0.004 0.000 1.040 31 I HN 0.264 nan 8.210 nan 0.000 0.405 32 T N 0.276 114.838 114.554 0.013 0.000 2.624 32 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 32 T C 1.880 176.594 174.700 0.023 0.000 1.041 32 T CA 2.326 64.435 62.100 0.015 0.000 1.159 32 T CB -0.406 68.469 68.868 0.011 0.000 0.863 32 T HN 0.415 nan 8.240 nan 0.000 0.434 33 T N 1.621 116.188 114.554 0.021 0.000 2.639 33 T HA -0.071 4.279 4.350 -0.000 0.000 0.261 33 T C 2.172 176.891 174.700 0.031 0.000 1.053 33 T CA 1.235 63.349 62.100 0.022 0.000 1.158 33 T CB -0.695 68.183 68.868 0.017 0.000 0.863 33 T HN 0.125 nan 8.240 nan 0.000 0.413 34 V N 1.683 121.617 119.914 0.034 0.000 2.380 34 V HA -0.158 3.962 4.120 -0.000 0.000 0.251 34 V C 2.508 178.651 176.094 0.082 0.000 1.063 34 V CA 1.518 63.845 62.300 0.045 0.000 1.055 34 V CB -0.722 31.128 31.823 0.044 0.000 0.657 34 V HN 0.415 nan 8.190 nan 0.000 0.455 35 L N -0.456 120.823 121.223 0.094 0.000 2.056 35 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 35 L C 2.724 179.699 176.870 0.176 0.000 1.078 35 L CA 1.517 56.455 54.840 0.164 0.000 0.749 35 L CB -0.763 41.347 42.059 0.085 0.000 0.901 35 L HN 0.379 nan 8.230 nan 0.000 0.433 36 A N 0.301 123.177 122.820 0.093 0.000 1.877 36 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 36 A C 2.368 179.980 177.584 0.047 0.000 1.186 36 A CA 1.999 54.078 52.037 0.071 0.000 0.620 36 A CB -0.510 18.515 19.000 0.041 0.000 0.822 36 A HN 0.340 nan 8.150 nan 0.000 0.443 37 K N -1.056 119.361 120.400 0.029 0.000 2.113 37 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 37 K C 1.654 178.228 176.600 -0.042 0.000 1.047 37 K CA 1.977 58.263 56.287 -0.002 0.000 0.928 37 K CB -0.233 32.268 32.500 0.001 0.000 0.716 37 K HN 0.450 nan 8.250 nan 0.000 0.446 38 T N -0.898 113.628 114.554 -0.046 0.000 3.031 38 T HA 0.029 4.379 4.350 -0.000 0.000 0.254 38 T C 0.529 174.895 174.700 -0.557 0.000 1.060 38 T CA 0.640 62.595 62.100 -0.242 0.000 1.135 38 T CB 0.012 68.763 68.868 -0.195 0.000 0.896 38 T HN 0.249 nan 8.240 nan 0.000 0.472 39 Y N 0.603 120.901 120.300 -0.004 0.000 2.500 39 Y HA 0.560 5.110 4.550 -0.000 0.000 0.246 39 Y C 1.134 177.032 175.900 -0.003 0.000 1.146 39 Y CA -0.583 57.515 58.100 -0.004 0.000 1.230 39 Y CB 1.157 39.614 38.460 -0.005 0.000 1.214 39 Y HN 0.253 nan 8.280 nan 0.000 0.526 40 G N 0.000 108.842 108.800 0.069 0.000 5.446 40 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 40 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 40 G CA 0.000 45.131 45.100 0.052 0.000 0.502 40 G HN 0.000 nan 8.290 nan 0.000 0.925