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 1sgn_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTNEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.152 176.094 0.097 0.000 1.182 6 V CA 0.000 62.371 62.300 0.118 0.000 1.235 6 V CB 0.000 31.868 31.823 0.076 0.000 1.184 7 D N 3.342 123.802 120.400 0.100 0.000 2.344 7 D HA 0.304 4.944 4.640 -0.000 0.000 0.239 7 D C -0.034 176.335 176.300 0.114 0.000 1.064 7 D CA -0.287 53.769 54.000 0.093 0.000 0.829 7 D CB 2.144 42.998 40.800 0.089 0.000 1.129 7 D HN 0.661 nan 8.370 nan 0.000 0.506 8 c N 3.325 121.967 118.600 0.071 0.000 2.353 8 c HA 0.095 4.665 4.570 -0.000 0.000 0.338 8 c C 2.273 176.486 174.090 0.205 0.000 1.343 8 c CA -0.145 56.215 56.329 0.052 0.000 1.760 8 c CB -2.009 40.391 42.510 -0.183 0.000 2.111 8 c HN 0.667 nan 8.230 nan 0.000 0.576 9 S N 1.754 117.562 115.700 0.180 0.000 2.406 9 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 9 S C 1.161 175.839 174.600 0.131 0.000 1.020 9 S CA 1.000 59.275 58.200 0.126 0.000 0.965 9 S CB -0.408 62.837 63.200 0.074 0.000 0.798 9 S HN 0.824 nan 8.310 nan 0.000 0.488 10 E N 0.096 120.384 120.200 0.147 0.000 2.320 10 E HA 0.239 4.589 4.350 -0.000 0.000 0.189 10 E C -0.829 175.652 176.600 -0.197 0.000 1.100 10 E CA -0.349 56.033 56.400 -0.030 0.000 1.009 10 E CB -0.370 29.274 29.700 -0.092 0.000 1.145 10 E HN 0.608 nan 8.360 nan 0.000 0.454 11 Y N 1.140 121.432 120.300 -0.014 0.000 2.567 11 Y HA 0.393 4.942 4.550 -0.001 0.000 0.333 11 Y C -1.968 173.916 175.900 -0.028 0.000 1.106 11 Y CA -2.844 55.242 58.100 -0.022 0.000 1.157 11 Y CB 0.865 39.302 38.460 -0.038 0.000 1.277 11 Y HN -0.015 nan 8.280 nan 0.000 0.490 12 P HA 0.331 nan 4.420 nan 0.000 0.279 12 P C -1.630 175.665 177.300 -0.008 0.000 1.252 12 P CA -0.789 62.401 63.100 0.150 0.000 0.811 12 P CB 1.131 32.880 31.700 0.082 0.000 1.035 13 K N 1.504 121.912 120.400 0.013 0.000 2.259 13 K HA 0.351 4.671 4.320 -0.000 0.000 0.252 13 K C -1.644 174.964 176.600 0.013 0.000 0.936 13 K CA -1.598 54.648 56.287 -0.069 0.000 0.810 13 K CB 1.566 33.968 32.500 -0.164 0.000 1.143 13 K HN 0.275 nan 8.250 nan 0.000 0.427 14 P HA -0.043 nan 4.420 nan 0.000 0.225 14 P C -0.523 176.791 177.300 0.023 0.000 1.156 14 P CA 0.641 63.747 63.100 0.010 0.000 0.787 14 P CB 0.455 32.154 31.700 -0.001 0.000 0.802 15 A N -1.350 121.485 122.820 0.025 0.000 2.556 15 A HA 0.626 4.945 4.320 -0.000 0.000 0.294 15 A C -1.234 176.384 177.584 0.057 0.000 1.091 15 A CA -0.433 51.627 52.037 0.038 0.000 0.704 15 A CB 1.078 20.094 19.000 0.026 0.000 1.300 15 A HN 0.090 nan 8.150 nan 0.000 0.406 16 c N 0.877 119.520 118.600 0.071 0.000 2.712 16 c HA 0.810 5.379 4.570 -0.000 0.000 0.308 16 c C 0.914 175.049 174.090 0.075 0.000 1.201 16 c CA -0.109 56.275 56.329 0.092 0.000 1.554 16 c CB 1.579 44.160 42.510 0.119 0.000 2.117 16 c HN 1.076 nan 8.230 nan 0.000 0.480 17 T N 0.181 114.780 114.554 0.075 0.000 2.802 17 T HA 0.149 4.498 4.350 -0.000 0.000 0.305 17 T C 0.277 175.025 174.700 0.079 0.000 1.053 17 T CA -0.130 62.010 62.100 0.066 0.000 1.058 17 T CB 0.351 69.255 68.868 0.061 0.000 0.988 17 T HN 0.660 nan 8.240 nan 0.000 0.539 18 N N 1.523 120.268 118.700 0.075 0.000 2.535 18 N HA 0.091 4.831 4.740 -0.000 0.000 0.294 18 N C 0.125 175.696 175.510 0.102 0.000 1.408 18 N CA -0.298 52.805 53.050 0.088 0.000 0.927 18 N CB 0.436 38.964 38.487 0.068 0.000 1.276 18 N HN 0.774 nan 8.380 nan 0.000 0.505 19 E N 0.202 120.466 120.200 0.106 0.000 2.314 19 E HA 0.029 4.378 4.350 -0.000 0.000 0.262 19 E C -0.944 175.771 176.600 0.192 0.000 1.093 19 E CA -0.387 56.087 56.400 0.123 0.000 0.908 19 E CB 1.131 30.886 29.700 0.090 0.000 1.091 19 E HN 0.103 nan 8.360 nan 0.000 0.425 20 Y N 1.035 121.357 120.300 0.037 0.000 2.334 20 Y HA 0.416 4.966 4.550 -0.001 0.000 0.336 20 Y C -0.664 175.260 175.900 0.040 0.000 0.960 20 Y CA -0.708 57.416 58.100 0.039 0.000 1.164 20 Y CB 1.018 39.496 38.460 0.030 0.000 1.155 20 Y HN 0.496 nan 8.280 nan 0.000 0.478 21 R N 7.049 127.390 120.500 -0.264 0.000 2.984 21 R HA 0.237 4.577 4.340 -0.000 0.000 0.252 21 R C -2.984 173.120 176.300 -0.327 0.000 1.842 21 R CA -1.692 54.264 56.100 -0.241 0.000 1.389 21 R CB 0.986 31.246 30.300 -0.067 0.000 1.454 21 R HN 0.425 nan 8.270 nan 0.000 0.578 22 P HA 0.149 nan 4.420 nan 0.000 0.271 22 P C -0.630 176.568 177.300 -0.170 0.000 1.218 22 P CA -0.064 62.790 63.100 -0.410 0.000 0.780 22 P CB 1.172 32.568 31.700 -0.507 0.000 0.901 23 L N 1.330 122.470 121.223 -0.139 0.000 2.341 23 L HA 0.540 4.880 4.340 -0.000 0.000 0.267 23 L C 0.057 176.793 176.870 -0.223 0.000 1.009 23 L CA -1.001 53.697 54.840 -0.237 0.000 0.819 23 L CB 2.087 43.874 42.059 -0.454 0.000 1.323 23 L HN 0.378 nan 8.230 nan 0.000 0.425 24 c N 1.861 120.215 118.600 -0.410 0.000 2.255 24 c HA 0.746 5.315 4.570 -0.000 0.000 0.326 24 c C 0.922 174.846 174.090 -0.277 0.000 1.258 24 c CA -0.422 55.678 56.329 -0.381 0.000 1.676 24 c CB -0.403 41.584 42.510 -0.872 0.000 2.314 24 c HN 0.903 nan 8.230 nan 0.000 0.509 25 G N 3.726 112.573 108.800 0.079 0.000 2.537 25 G HA2 0.355 4.315 3.960 -0.000 0.000 0.273 25 G HA3 0.355 4.315 3.960 -0.000 0.000 0.273 25 G C 0.928 175.883 174.900 0.091 0.000 1.189 25 G CA 0.292 45.527 45.100 0.226 0.000 0.881 25 G HN 1.150 nan 8.290 nan 0.000 0.535 26 S N -0.609 115.145 115.700 0.090 0.000 2.507 26 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 26 S C 1.153 175.787 174.600 0.056 0.000 0.988 26 S CA 1.252 59.480 58.200 0.046 0.000 0.944 26 S CB -0.033 63.185 63.200 0.031 0.000 0.762 26 S HN 0.656 nan 8.310 nan 0.000 0.526 27 D N 1.096 121.554 120.400 0.096 0.000 2.342 27 D HA 0.082 4.721 4.640 -0.000 0.000 0.221 27 D C 0.198 176.535 176.300 0.062 0.000 1.101 27 D CA -0.277 53.770 54.000 0.080 0.000 0.837 27 D CB -1.017 39.849 40.800 0.110 0.000 0.938 27 D HN 0.325 nan 8.370 nan 0.000 0.508 28 N N -0.096 118.636 118.700 0.054 0.000 2.753 28 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 28 N C -0.090 175.421 175.510 0.003 0.000 1.097 28 N CA 0.788 53.853 53.050 0.025 0.000 0.786 28 N CB -1.204 37.295 38.487 0.020 0.000 1.137 28 N HN 0.481 nan 8.380 nan 0.000 0.566 29 K N 1.342 121.748 120.400 0.010 0.000 2.156 29 K HA 0.269 4.588 4.320 -0.000 0.000 0.271 29 K C -0.393 176.105 176.600 -0.171 0.000 0.995 29 K CA -0.140 56.069 56.287 -0.129 0.000 0.890 29 K CB 0.885 33.222 32.500 -0.272 0.000 1.073 29 K HN -0.128 nan 8.250 nan 0.000 0.454 30 T N 4.029 118.477 114.554 -0.177 0.000 2.761 30 T HA 0.151 4.501 4.350 -0.000 0.000 0.296 30 T C -0.821 173.737 174.700 -0.236 0.000 0.934 30 T CA 0.061 62.089 62.100 -0.120 0.000 1.091 30 T CB -0.099 68.747 68.868 -0.038 0.000 0.896 30 T HN 0.286 nan 8.240 nan 0.000 0.515 31 Y N 1.250 121.555 120.300 0.008 0.000 2.313 31 Y HA 0.421 4.971 4.550 -0.001 0.000 0.332 31 Y C 1.589 177.487 175.900 -0.003 0.000 1.071 31 Y CA -0.616 57.516 58.100 0.053 0.000 1.169 31 Y CB 1.036 39.589 38.460 0.155 0.000 1.192 31 Y HN 0.793 nan 8.280 nan 0.000 0.487 32 G N 2.280 111.165 108.800 0.142 0.000 2.448 32 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 32 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 32 G C -0.027 174.877 174.900 0.006 0.000 1.127 32 G CA 0.982 46.150 45.100 0.112 0.000 0.766 32 G HN 0.759 nan 8.290 nan 0.000 0.552 33 N N -2.958 115.797 118.700 0.091 0.000 3.185 33 N HA 0.119 4.858 4.740 -0.000 0.000 0.238 33 N C 0.454 176.029 175.510 0.109 0.000 1.451 33 N CA -0.655 52.432 53.050 0.062 0.000 0.888 33 N CB 0.749 39.281 38.487 0.075 0.000 1.413 33 N HN -0.215 nan 8.380 nan 0.000 0.511 34 K N 0.002 120.453 120.400 0.084 0.000 2.063 34 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 34 K C 1.473 178.120 176.600 0.079 0.000 1.048 34 K CA 1.827 58.171 56.287 0.094 0.000 0.928 34 K CB -0.711 31.841 32.500 0.087 0.000 0.713 34 K HN 0.645 nan 8.250 nan 0.000 0.442 35 c N 1.666 120.345 118.600 0.131 0.000 2.432 35 c HA -0.023 4.547 4.570 -0.000 0.000 0.277 35 c C 2.513 176.664 174.090 0.102 0.000 1.249 35 c CA 0.954 57.402 56.329 0.200 0.000 1.725 35 c CB -1.240 41.429 42.510 0.265 0.000 2.028 35 c HN 0.526 nan 8.230 nan 0.000 0.477 36 N N -0.420 118.358 118.700 0.131 0.000 2.084 36 N HA -0.158 4.581 4.740 -0.000 0.000 0.190 36 N C 1.664 177.210 175.510 0.059 0.000 1.030 36 N CA 1.847 54.984 53.050 0.145 0.000 0.849 36 N CB -0.551 38.077 38.487 0.235 0.000 1.012 36 N HN 0.667 nan 8.380 nan 0.000 0.423 37 F N 2.029 121.904 119.950 -0.124 0.000 2.043 37 F HA -0.246 4.281 4.527 0.000 0.000 0.297 37 F C 2.607 178.111 175.800 -0.494 0.000 1.121 37 F CA 1.356 59.084 58.000 -0.454 0.000 1.199 37 F CB -0.725 38.061 39.000 -0.357 0.000 0.968 37 F HN 0.031 nan 8.300 nan 0.000 0.478 38 c N 0.801 119.060 118.600 -0.568 0.000 2.425 38 c HA -0.163 4.407 4.570 -0.000 0.000 0.277 38 c C 2.582 176.295 174.090 -0.628 0.000 1.280 38 c CA 1.327 57.146 56.329 -0.849 0.000 1.744 38 c CB -1.553 40.050 42.510 -1.511 0.000 1.989 38 c HN 0.549 nan 8.230 nan 0.000 0.491 39 N N 0.994 119.479 118.700 -0.359 0.000 2.244 39 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 39 N C 1.782 177.179 175.510 -0.187 0.000 1.016 39 N CA 1.469 54.449 53.050 -0.117 0.000 0.866 39 N CB -0.390 38.118 38.487 0.034 0.000 0.980 39 N HN 0.550 nan 8.380 nan 0.000 0.430 40 A N 0.264 122.896 122.820 -0.314 0.000 1.930 40 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 40 A C 2.423 179.770 177.584 -0.395 0.000 1.175 40 A CA 0.949 52.803 52.037 -0.305 0.000 0.627 40 A CB -0.592 18.169 19.000 -0.399 0.000 0.815 40 A HN 0.086 nan 8.150 nan 0.000 0.443 41 V N -0.392 119.151 119.914 -0.618 0.000 2.343 41 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 41 V C 2.560 178.485 176.094 -0.281 0.000 1.051 41 V CA 2.032 64.017 62.300 -0.525 0.000 1.036 41 V CB -0.706 30.737 31.823 -0.632 0.000 0.654 41 V HN 0.369 nan 8.190 nan 0.000 0.451 42 V N 0.164 119.942 119.914 -0.226 0.000 2.358 42 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 42 V C 2.461 178.502 176.094 -0.089 0.000 1.047 42 V CA 2.253 64.486 62.300 -0.111 0.000 1.035 42 V CB -0.564 31.233 31.823 -0.043 0.000 0.658 42 V HN 0.741 nan 8.190 nan 0.000 0.452 43 E N 0.868 121.008 120.200 -0.099 0.000 2.268 43 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 43 E C 1.851 178.412 176.600 -0.065 0.000 0.995 43 E CA 1.258 57.619 56.400 -0.064 0.000 0.836 43 E CB -0.079 29.595 29.700 -0.043 0.000 0.763 43 E HN 0.710 nan 8.360 nan 0.000 0.491 44 S N -0.175 115.469 115.700 -0.094 0.000 2.597 44 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 44 S C 0.462 175.022 174.600 -0.067 0.000 0.955 44 S CA 0.218 58.373 58.200 -0.075 0.000 0.933 44 S CB -0.078 63.067 63.200 -0.092 0.000 0.788 44 S HN 0.401 nan 8.310 nan 0.000 0.488 45 N N 1.040 119.700 118.700 -0.066 0.000 2.754 45 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 45 N C 0.718 176.194 175.510 -0.057 0.000 1.093 45 N CA 1.142 54.161 53.050 -0.051 0.000 0.699 45 N CB -1.594 36.872 38.487 -0.034 0.000 1.016 45 N HN 1.173 nan 8.380 nan 0.000 0.552 46 G N -2.695 106.056 108.800 -0.083 0.000 2.143 46 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.248 46 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.248 46 G C 0.889 175.746 174.900 -0.071 0.000 0.991 46 G CA 0.900 45.950 45.100 -0.083 0.000 0.689 46 G HN 0.511 nan 8.290 nan 0.000 0.522 47 T N -0.655 113.855 114.554 -0.073 0.000 3.009 47 T HA 0.211 4.561 4.350 -0.000 0.000 0.258 47 T C 1.180 175.845 174.700 -0.059 0.000 1.063 47 T CA 0.904 62.972 62.100 -0.053 0.000 1.139 47 T CB -0.030 68.812 68.868 -0.044 0.000 0.890 47 T HN 0.443 nan 8.240 nan 0.000 0.471 48 L N 3.450 124.613 121.223 -0.100 0.000 2.410 48 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 48 L C 0.434 177.255 176.870 -0.082 0.000 1.152 48 L CA 0.378 55.153 54.840 -0.107 0.000 0.855 48 L CB 0.544 42.463 42.059 -0.235 0.000 1.129 48 L HN 0.186 nan 8.230 nan 0.000 0.463 49 T N 2.238 116.803 114.554 0.019 0.000 2.888 49 T HA 0.543 4.893 4.350 -0.000 0.000 0.288 49 T C -0.554 174.255 174.700 0.182 0.000 1.063 49 T CA -0.996 61.159 62.100 0.092 0.000 1.010 49 T CB 0.985 69.870 68.868 0.028 0.000 1.214 49 T HN 0.558 nan 8.240 nan 0.000 0.533 50 L N 1.806 123.074 121.223 0.075 0.000 2.281 50 L HA 0.464 4.804 4.340 -0.000 0.000 0.285 50 L C 1.206 177.940 176.870 -0.226 0.000 1.074 50 L CA 0.467 55.161 54.840 -0.243 0.000 0.817 50 L CB 0.732 42.492 42.059 -0.498 0.000 1.168 50 L HN 0.882 nan 8.230 nan 0.000 0.434 51 S N 2.986 118.538 115.700 -0.248 0.000 2.341 51 S HA 0.083 4.553 4.470 -0.000 0.000 0.216 51 S C -0.200 174.324 174.600 -0.128 0.000 1.034 51 S CA 1.192 59.303 58.200 -0.147 0.000 0.964 51 S CB -0.287 62.856 63.200 -0.096 0.000 0.882 51 S HN 0.908 nan 8.310 nan 0.000 0.469 52 H N -2.238 116.662 119.070 -0.282 0.000 2.932 52 H HA 0.580 5.136 4.556 -0.000 0.000 0.307 52 H C -1.451 173.609 175.328 -0.446 0.000 1.391 52 H CA -1.348 54.495 56.048 -0.342 0.000 1.130 52 H CB -0.241 29.451 29.762 -0.117 0.000 1.836 52 H HN 0.041 nan 8.280 nan 0.000 0.522 53 F N 0.788 120.789 119.950 0.085 0.000 2.382 53 F HA 0.537 5.064 4.527 0.000 0.000 0.331 53 F C 1.556 177.420 175.800 0.107 0.000 1.121 53 F CA 1.327 59.321 58.000 -0.010 0.000 1.183 53 F CB 1.031 40.015 39.000 -0.028 0.000 1.207 53 F HN 1.148 nan 8.300 nan 0.000 0.555 54 G N 1.578 110.474 108.800 0.160 0.000 2.710 54 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.668 54 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.668 54 G C -0.957 173.968 174.900 0.042 0.000 1.320 54 G CA -1.215 43.948 45.100 0.106 0.000 0.860 54 G HN 0.650 nan 8.290 nan 0.000 0.538 55 K N -0.783 119.654 120.400 0.062 0.000 2.319 55 K HA 0.398 4.718 4.320 -0.000 0.000 0.265 55 K C 1.005 177.669 176.600 0.107 0.000 1.000 55 K CA -0.043 56.277 56.287 0.056 0.000 0.943 55 K CB 0.370 32.924 32.500 0.090 0.000 0.950 55 K HN 0.628 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.625 118.600 0.042 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.371 56.329 0.070 0.000 1.963 56 c CB 0.000 42.514 42.510 0.006 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568