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 1ds2_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTXEYRPLcG 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 0.000 176.149 176.094 0.092 0.000 1.182 6 V CA 0.000 62.370 62.300 0.116 0.000 1.235 6 V CB 0.000 31.860 31.823 0.061 0.000 1.184 7 D N 3.118 123.574 120.400 0.093 0.000 2.308 7 D HA 0.492 5.132 4.640 -0.000 0.000 0.242 7 D C 0.242 176.602 176.300 0.099 0.000 1.059 7 D CA -0.189 53.861 54.000 0.085 0.000 0.830 7 D CB 1.750 42.599 40.800 0.081 0.000 1.161 7 D HN 0.566 nan 8.370 nan 0.000 0.494 8 c N 2.933 121.567 118.600 0.056 0.000 2.492 8 c HA 0.213 4.783 4.570 -0.000 0.000 0.317 8 c C 2.038 176.236 174.090 0.181 0.000 1.347 8 c CA -0.345 56.004 56.329 0.032 0.000 1.759 8 c CB -1.522 40.873 42.510 -0.191 0.000 2.127 8 c HN 0.616 nan 8.230 nan 0.000 0.579 9 S N 1.398 117.194 115.700 0.159 0.000 2.382 9 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 9 S C 1.426 176.102 174.600 0.126 0.000 1.027 9 S CA 1.307 59.576 58.200 0.115 0.000 0.991 9 S CB -0.141 63.103 63.200 0.074 0.000 0.823 9 S HN 0.734 nan 8.310 nan 0.000 0.469 10 E N -0.092 120.202 120.200 0.156 0.000 2.365 10 E HA 0.096 4.446 4.350 -0.000 0.000 0.188 10 E C -0.912 175.596 176.600 -0.153 0.000 1.102 10 E CA -0.005 56.394 56.400 -0.002 0.000 0.927 10 E CB 0.135 29.793 29.700 -0.071 0.000 1.073 10 E HN 0.471 nan 8.360 nan 0.000 0.467 11 Y N 0.457 120.750 120.300 -0.012 0.000 2.567 11 Y HA 0.338 4.887 4.550 -0.000 0.000 0.333 11 Y C -1.796 174.088 175.900 -0.027 0.000 1.106 11 Y CA -2.825 55.262 58.100 -0.021 0.000 1.157 11 Y CB 0.599 39.038 38.460 -0.036 0.000 1.277 11 Y HN -0.035 nan 8.280 nan 0.000 0.490 12 P HA 0.346 nan 4.420 nan 0.000 0.278 12 P C -1.608 175.679 177.300 -0.023 0.000 1.266 12 P CA -0.734 62.448 63.100 0.138 0.000 0.807 12 P CB 1.341 33.090 31.700 0.082 0.000 1.094 13 K N 0.911 121.301 120.400 -0.015 0.000 2.324 13 K HA 0.316 4.636 4.320 -0.000 0.000 0.253 13 K C -1.643 174.953 176.600 -0.006 0.000 0.932 13 K CA -1.678 54.551 56.287 -0.097 0.000 0.799 13 K CB 1.974 34.343 32.500 -0.217 0.000 1.154 13 K HN 0.282 nan 8.250 nan 0.000 0.425 14 P HA -0.100 nan 4.420 nan 0.000 0.222 14 P C -0.407 176.903 177.300 0.016 0.000 1.147 14 P CA 0.802 63.904 63.100 0.003 0.000 0.790 14 P CB 0.418 32.114 31.700 -0.007 0.000 0.780 15 A N -1.663 121.167 122.820 0.017 0.000 2.609 15 A HA 0.615 4.934 4.320 -0.000 0.000 0.291 15 A C -1.356 176.256 177.584 0.046 0.000 1.096 15 A CA -0.463 51.593 52.037 0.032 0.000 0.684 15 A CB 0.987 20.000 19.000 0.022 0.000 1.282 15 A HN 0.101 nan 8.150 nan 0.000 0.412 16 c N 0.562 119.200 118.600 0.063 0.000 2.802 16 c HA 0.846 5.416 4.570 -0.000 0.000 0.307 16 c C 0.970 175.101 174.090 0.069 0.000 1.222 16 c CA 0.008 56.387 56.329 0.083 0.000 1.580 16 c CB 1.641 44.221 42.510 0.116 0.000 2.119 16 c HN 1.126 nan 8.230 nan 0.000 0.479 20 Y N 1.859 122.181 120.300 0.037 0.000 2.385 20 Y HA 0.572 5.121 4.550 -0.001 0.000 0.341 20 Y C -0.512 175.412 175.900 0.040 0.000 0.965 20 Y CA -0.500 57.623 58.100 0.039 0.000 1.180 20 Y CB 0.853 39.331 38.460 0.030 0.000 1.139 20 Y HN 0.501 nan 8.280 nan 0.000 0.502 21 R N 7.129 127.406 120.500 -0.372 0.000 2.855 21 R HA 0.229 4.569 4.340 -0.000 0.000 0.261 21 R C -2.940 173.154 176.300 -0.345 0.000 1.826 21 R CA -1.746 54.176 56.100 -0.296 0.000 1.435 21 R CB 0.876 31.117 30.300 -0.098 0.000 1.383 21 R HN 0.448 nan 8.270 nan 0.000 0.583 22 P HA 0.058 nan 4.420 nan 0.000 0.269 22 P C -0.513 176.696 177.300 -0.152 0.000 1.209 22 P CA 0.178 63.056 63.100 -0.370 0.000 0.776 22 P CB 1.193 32.648 31.700 -0.409 0.000 0.876 23 L N 1.615 122.764 121.223 -0.124 0.000 2.388 23 L HA 0.476 4.816 4.340 -0.000 0.000 0.264 23 L C -0.114 176.632 176.870 -0.206 0.000 0.998 23 L CA -0.977 53.729 54.840 -0.224 0.000 0.817 23 L CB 2.449 44.271 42.059 -0.394 0.000 1.338 23 L HN 0.423 nan 8.230 nan 0.000 0.414 24 c N 1.977 120.338 118.600 -0.398 0.000 2.264 24 c HA 0.767 5.337 4.570 -0.000 0.000 0.324 24 c C 0.803 174.739 174.090 -0.258 0.000 1.267 24 c CA -0.433 55.677 56.329 -0.364 0.000 1.618 24 c CB -0.180 41.834 42.510 -0.827 0.000 2.278 24 c HN 0.896 nan 8.230 nan 0.000 0.499 25 G N 3.591 112.438 108.800 0.078 0.000 2.537 25 G HA2 0.373 4.333 3.960 -0.000 0.000 0.273 25 G HA3 0.373 4.333 3.960 -0.000 0.000 0.273 25 G C 0.910 175.869 174.900 0.098 0.000 1.189 25 G CA 0.284 45.508 45.100 0.206 0.000 0.881 25 G HN 1.202 nan 8.290 nan 0.000 0.535 26 S N -0.698 115.057 115.700 0.092 0.000 2.547 26 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 26 S C 1.163 175.800 174.600 0.060 0.000 0.980 26 S CA 1.274 59.505 58.200 0.052 0.000 0.941 26 S CB -0.058 63.164 63.200 0.038 0.000 0.763 26 S HN 0.651 nan 8.310 nan 0.000 0.532 27 D N 0.881 121.339 120.400 0.096 0.000 2.342 27 D HA 0.086 4.725 4.640 -0.000 0.000 0.221 27 D C 0.254 176.592 176.300 0.062 0.000 1.101 27 D CA -0.273 53.775 54.000 0.080 0.000 0.837 27 D CB -0.951 39.914 40.800 0.110 0.000 0.938 27 D HN 0.282 nan 8.370 nan 0.000 0.508 28 N N -0.159 118.575 118.700 0.057 0.000 2.800 28 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 28 N C -0.170 175.344 175.510 0.007 0.000 1.078 28 N CA 0.825 53.893 53.050 0.030 0.000 0.804 28 N CB -1.193 37.309 38.487 0.025 0.000 1.135 28 N HN 0.501 nan 8.380 nan 0.000 0.565 29 K N 1.216 121.623 120.400 0.012 0.000 2.156 29 K HA 0.287 4.606 4.320 -0.000 0.000 0.271 29 K C -0.480 176.029 176.600 -0.152 0.000 0.995 29 K CA -0.171 56.043 56.287 -0.121 0.000 0.890 29 K CB 0.902 33.243 32.500 -0.266 0.000 1.073 29 K HN -0.136 nan 8.250 nan 0.000 0.454 30 T N 4.166 118.621 114.554 -0.164 0.000 2.737 30 T HA 0.159 4.508 4.350 -0.000 0.000 0.296 30 T C -0.870 173.713 174.700 -0.196 0.000 0.922 30 T CA 0.046 62.089 62.100 -0.095 0.000 1.079 30 T CB -0.136 68.724 68.868 -0.013 0.000 0.892 30 T HN 0.300 nan 8.240 nan 0.000 0.514 31 Y N 1.389 121.704 120.300 0.025 0.000 2.327 31 Y HA 0.410 4.960 4.550 -0.001 0.000 0.336 31 Y C 1.613 177.529 175.900 0.027 0.000 1.035 31 Y CA -0.581 57.559 58.100 0.067 0.000 1.165 31 Y CB 1.073 39.625 38.460 0.152 0.000 1.181 31 Y HN 0.794 nan 8.280 nan 0.000 0.494 32 G N 2.574 111.486 108.800 0.187 0.000 2.450 32 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 32 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 32 G C 0.064 174.978 174.900 0.023 0.000 1.130 32 G CA 1.219 46.416 45.100 0.161 0.000 0.760 32 G HN 0.767 nan 8.290 nan 0.000 0.557 33 N N -3.184 115.572 118.700 0.094 0.000 3.116 33 N HA 0.130 4.869 4.740 -0.000 0.000 0.244 33 N C 0.390 175.963 175.510 0.104 0.000 1.485 33 N CA -0.465 52.621 53.050 0.059 0.000 0.884 33 N CB 0.803 39.333 38.487 0.072 0.000 1.415 33 N HN -0.125 nan 8.380 nan 0.000 0.524 34 K N -0.543 119.907 120.400 0.084 0.000 2.097 34 K HA -0.130 4.189 4.320 -0.000 0.000 0.206 34 K C 1.398 178.051 176.600 0.088 0.000 1.049 34 K CA 1.643 57.986 56.287 0.093 0.000 0.933 34 K CB -0.405 32.150 32.500 0.091 0.000 0.717 34 K HN 0.584 nan 8.250 nan 0.000 0.442 35 c N 1.375 120.069 118.600 0.157 0.000 2.446 35 c HA -0.025 4.545 4.570 -0.000 0.000 0.277 35 c C 2.356 176.530 174.090 0.140 0.000 1.275 35 c CA 0.916 57.398 56.329 0.256 0.000 1.727 35 c CB -1.322 41.361 42.510 0.288 0.000 2.010 35 c HN 0.550 nan 8.230 nan 0.000 0.486 36 N N -0.585 118.201 118.700 0.142 0.000 2.084 36 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 36 N C 1.688 177.231 175.510 0.055 0.000 1.030 36 N CA 1.825 54.968 53.050 0.154 0.000 0.849 36 N CB -0.479 38.151 38.487 0.239 0.000 1.012 36 N HN 0.650 nan 8.380 nan 0.000 0.423 37 F N 2.010 121.871 119.950 -0.148 0.000 2.095 37 F HA -0.214 4.313 4.527 0.001 0.000 0.298 37 F C 2.507 178.006 175.800 -0.503 0.000 1.104 37 F CA 1.253 58.949 58.000 -0.506 0.000 1.232 37 F CB -0.592 38.171 39.000 -0.395 0.000 0.987 37 F HN 0.050 nan 8.300 nan 0.000 0.475 38 c N 0.799 119.073 118.600 -0.543 0.000 2.422 38 c HA -0.146 4.424 4.570 -0.000 0.000 0.279 38 c C 2.585 176.307 174.090 -0.614 0.000 1.305 38 c CA 1.185 57.000 56.329 -0.857 0.000 1.757 38 c CB -1.533 40.012 42.510 -1.608 0.000 1.962 38 c HN 0.543 nan 8.230 nan 0.000 0.499 39 N N 1.118 119.623 118.700 -0.324 0.000 2.188 39 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 39 N C 1.854 177.265 175.510 -0.166 0.000 1.018 39 N CA 1.555 54.557 53.050 -0.080 0.000 0.858 39 N CB -0.436 38.086 38.487 0.059 0.000 0.989 39 N HN 0.528 nan 8.380 nan 0.000 0.426 40 A N 0.462 123.115 122.820 -0.277 0.000 1.930 40 A HA -0.051 4.268 4.320 -0.000 0.000 0.217 40 A C 2.446 179.807 177.584 -0.372 0.000 1.175 40 A CA 1.053 52.924 52.037 -0.276 0.000 0.627 40 A CB -0.646 18.161 19.000 -0.320 0.000 0.815 40 A HN 0.094 nan 8.150 nan 0.000 0.443 41 V N -0.392 119.168 119.914 -0.590 0.000 2.343 41 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 41 V C 2.563 178.496 176.094 -0.267 0.000 1.051 41 V CA 1.992 63.993 62.300 -0.498 0.000 1.036 41 V CB -0.736 30.718 31.823 -0.616 0.000 0.654 41 V HN 0.376 nan 8.190 nan 0.000 0.451 42 V N -0.083 119.702 119.914 -0.215 0.000 2.295 42 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 42 V C 2.456 178.501 176.094 -0.082 0.000 1.049 42 V CA 2.352 64.588 62.300 -0.105 0.000 1.024 42 V CB -0.559 31.239 31.823 -0.042 0.000 0.648 42 V HN 0.669 nan 8.190 nan 0.000 0.447 43 E N 0.623 120.771 120.200 -0.086 0.000 2.153 43 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 43 E C 2.070 178.635 176.600 -0.057 0.000 0.988 43 E CA 1.394 57.760 56.400 -0.055 0.000 0.811 43 E CB -0.135 29.539 29.700 -0.042 0.000 0.746 43 E HN 0.709 nan 8.360 nan 0.000 0.466 44 S N 0.093 115.741 115.700 -0.087 0.000 2.603 44 S HA -0.055 4.415 4.470 -0.000 0.000 0.220 44 S C 0.704 175.267 174.600 -0.063 0.000 0.967 44 S CA 0.547 58.704 58.200 -0.072 0.000 0.920 44 S CB -0.121 63.021 63.200 -0.096 0.000 0.773 44 S HN 0.447 nan 8.310 nan 0.000 0.529 45 N N 0.714 119.377 118.700 -0.063 0.000 2.754 45 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 45 N C 0.722 176.200 175.510 -0.054 0.000 1.093 45 N CA 1.314 54.335 53.050 -0.048 0.000 0.699 45 N CB -1.699 36.769 38.487 -0.032 0.000 1.016 45 N HN 1.252 nan 8.380 nan 0.000 0.552 46 G N -2.536 106.217 108.800 -0.079 0.000 2.143 46 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 46 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 46 G C 0.935 175.793 174.900 -0.070 0.000 0.981 46 G CA 1.290 46.343 45.100 -0.078 0.000 0.665 46 G HN 1.269 nan 8.290 nan 0.000 0.528 47 T N -2.304 112.208 114.554 -0.069 0.000 3.035 47 T HA 0.440 4.790 4.350 -0.000 0.000 0.259 47 T C 1.232 175.898 174.700 -0.055 0.000 1.078 47 T CA 0.853 62.923 62.100 -0.050 0.000 1.132 47 T CB 0.378 69.225 68.868 -0.035 0.000 0.900 47 T HN 0.918 nan 8.240 nan 0.000 0.480 48 L N 3.781 124.947 121.223 -0.096 0.000 2.380 48 L HA 0.517 4.857 4.340 -0.000 0.000 0.273 48 L C 0.132 176.949 176.870 -0.087 0.000 1.138 48 L CA 0.359 55.137 54.840 -0.104 0.000 0.832 48 L CB 0.870 42.801 42.059 -0.213 0.000 1.124 48 L HN 0.504 nan 8.230 nan 0.000 0.454 49 T N 2.332 116.894 114.554 0.014 0.000 2.887 49 T HA 0.540 4.889 4.350 -0.000 0.000 0.292 49 T C -0.638 174.165 174.700 0.172 0.000 1.087 49 T CA -0.969 61.183 62.100 0.086 0.000 1.009 49 T CB 1.073 69.959 68.868 0.028 0.000 1.203 49 T HN 0.612 nan 8.240 nan 0.000 0.518 50 L N 1.953 123.232 121.223 0.094 0.000 2.319 50 L HA 0.554 4.894 4.340 -0.000 0.000 0.280 50 L C 1.391 178.141 176.870 -0.200 0.000 1.099 50 L CA 0.471 55.182 54.840 -0.215 0.000 0.828 50 L CB 1.258 43.027 42.059 -0.482 0.000 1.150 50 L HN 0.941 nan 8.230 nan 0.000 0.442 51 S N 3.162 118.725 115.700 -0.230 0.000 2.371 51 S HA 0.144 4.614 4.470 -0.000 0.000 0.219 51 S C 0.038 174.578 174.600 -0.100 0.000 1.040 51 S CA 0.963 59.089 58.200 -0.124 0.000 0.958 51 S CB -0.175 62.975 63.200 -0.084 0.000 0.860 51 S HN 0.947 nan 8.310 nan 0.000 0.487 52 H N -2.829 116.073 119.070 -0.280 0.000 2.950 52 H HA 0.509 5.064 4.556 -0.000 0.000 0.307 52 H C -1.452 173.642 175.328 -0.390 0.000 1.403 52 H CA -1.160 54.708 56.048 -0.300 0.000 1.145 52 H CB -0.325 29.379 29.762 -0.098 0.000 1.844 52 H HN 0.099 nan 8.280 nan 0.000 0.515 53 F N 1.008 120.993 119.950 0.059 0.000 2.382 53 F HA 0.564 5.091 4.527 0.000 0.000 0.331 53 F C 1.540 177.385 175.800 0.076 0.000 1.121 53 F CA 1.367 59.349 58.000 -0.030 0.000 1.183 53 F CB 1.222 40.200 39.000 -0.038 0.000 1.207 53 F HN 1.162 nan 8.300 nan 0.000 0.555 54 G N 1.581 110.469 108.800 0.146 0.000 2.710 54 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.668 54 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.668 54 G C -0.967 173.956 174.900 0.039 0.000 1.320 54 G CA -0.823 44.339 45.100 0.103 0.000 0.860 54 G HN 0.887 nan 8.290 nan 0.000 0.538 55 K N -0.741 119.701 120.400 0.070 0.000 2.319 55 K HA 0.544 4.864 4.320 -0.000 0.000 0.265 55 K C 0.816 177.481 176.600 0.109 0.000 1.000 55 K CA -0.240 56.085 56.287 0.063 0.000 0.943 55 K CB 0.479 33.040 32.500 0.103 0.000 0.950 55 K HN 0.622 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.623 118.600 0.038 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.373 56.329 0.073 0.000 1.963 56 c CB 0.000 42.516 42.510 0.011 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568