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 1dp5_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTDQQKVSEI FQSSKEKLQG DAKVVSDAFM M 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.492 175.510 -0.029 0.000 1.280 2 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 2 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 3 T N -0.041 114.497 114.554 -0.028 0.000 2.867 3 T HA -0.103 4.247 4.350 0.000 0.000 0.268 3 T C 1.117 175.791 174.700 -0.043 0.000 1.057 3 T CA 1.515 63.596 62.100 -0.032 0.000 1.136 3 T CB -0.202 68.651 68.868 -0.025 0.000 0.874 3 T HN 0.279 nan 8.240 nan 0.000 0.466 4 D N 0.912 121.287 120.400 -0.043 0.000 2.097 4 D HA -0.105 4.535 4.640 0.000 0.000 0.195 4 D C 2.160 178.412 176.300 -0.079 0.000 0.989 4 D CA 1.057 55.024 54.000 -0.055 0.000 0.827 4 D CB -0.363 40.409 40.800 -0.046 0.000 0.966 4 D HN 0.508 nan 8.370 nan 0.000 0.456 5 Q N 0.366 120.124 119.800 -0.071 0.000 2.096 5 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 5 Q C 2.014 177.954 176.000 -0.101 0.000 0.982 5 Q CA 1.498 57.248 55.803 -0.087 0.000 0.850 5 Q CB -0.026 28.678 28.738 -0.057 0.000 0.901 5 Q HN 0.331 nan 8.270 nan 0.000 0.422 6 Q N 0.037 119.794 119.800 -0.072 0.000 2.124 6 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 6 Q C 2.057 178.008 176.000 -0.082 0.000 0.977 6 Q CA 1.560 57.324 55.803 -0.065 0.000 0.850 6 Q CB 0.071 28.784 28.738 -0.042 0.000 0.901 6 Q HN 0.338 nan 8.270 nan 0.000 0.429 7 K N -0.095 120.254 120.400 -0.086 0.000 2.057 7 K HA -0.104 4.216 4.320 0.000 0.000 0.206 7 K C 2.088 178.598 176.600 -0.150 0.000 1.050 7 K CA 1.234 57.467 56.287 -0.090 0.000 0.935 7 K CB -0.051 32.406 32.500 -0.073 0.000 0.715 7 K HN 0.008 nan 8.250 nan 0.000 0.439 8 V N 1.278 121.059 119.914 -0.222 0.000 2.343 8 V HA -0.253 3.868 4.120 0.000 0.000 0.247 8 V C 2.106 177.867 176.094 -0.555 0.000 1.051 8 V CA 1.905 63.947 62.300 -0.429 0.000 1.036 8 V CB -0.387 31.138 31.823 -0.497 0.000 0.654 8 V HN 0.272 nan 8.190 nan 0.000 0.451 9 S N -0.514 114.983 115.700 -0.338 0.000 2.370 9 S HA -0.288 4.182 4.470 0.000 0.000 0.226 9 S C 1.973 176.525 174.600 -0.079 0.000 1.033 9 S CA 1.883 59.970 58.200 -0.189 0.000 1.011 9 S CB -0.331 62.819 63.200 -0.083 0.000 0.852 9 S HN 0.768 nan 8.310 nan 0.000 0.457 10 E N 0.982 121.135 120.200 -0.079 0.000 2.058 10 E HA -0.168 4.182 4.350 0.000 0.000 0.194 10 E C 1.944 178.546 176.600 0.003 0.000 0.997 10 E CA 1.254 57.638 56.400 -0.027 0.000 0.801 10 E CB -0.243 29.437 29.700 -0.034 0.000 0.746 10 E HN 0.491 nan 8.360 nan 0.000 0.450 11 I N 0.258 120.809 120.570 -0.032 0.000 2.226 11 I HA -0.270 3.900 4.170 0.000 0.000 0.245 11 I C 2.163 178.412 176.117 0.219 0.000 1.100 11 I CA 1.140 62.469 61.300 0.048 0.000 1.374 11 I CB -0.286 37.718 38.000 0.007 0.000 1.057 11 I HN 0.214 nan 8.210 nan 0.000 0.413 12 F N 0.145 120.093 119.950 -0.002 0.000 2.134 12 F HA -0.252 4.275 4.527 0.000 0.000 0.299 12 F C 2.802 178.601 175.800 -0.002 0.000 1.097 12 F CA 0.328 58.327 58.000 -0.002 0.000 1.264 12 F CB -0.270 38.729 39.000 -0.001 0.000 1.001 12 F HN 0.119 nan 8.300 nan 0.000 0.479 13 Q N 0.572 120.491 119.800 0.198 0.000 2.030 13 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 13 Q C 2.341 178.385 176.000 0.073 0.000 0.986 13 Q CA 2.109 57.975 55.803 0.104 0.000 0.843 13 Q CB -0.983 27.795 28.738 0.067 0.000 0.904 13 Q HN 0.428 nan 8.270 nan 0.000 0.420 14 S N -0.290 115.452 115.700 0.070 0.000 2.423 14 S HA -0.078 4.392 4.470 0.000 0.000 0.231 14 S C 2.130 176.757 174.600 0.046 0.000 1.014 14 S CA 1.267 59.495 58.200 0.047 0.000 0.965 14 S CB -0.216 63.007 63.200 0.038 0.000 0.785 14 S HN 0.265 nan 8.310 nan 0.000 0.495 15 S N 1.882 117.624 115.700 0.070 0.000 2.368 15 S HA -0.087 4.383 4.470 0.000 0.000 0.224 15 S C 1.895 176.503 174.600 0.013 0.000 1.029 15 S CA 1.226 59.454 58.200 0.047 0.000 0.988 15 S CB -0.407 62.834 63.200 0.068 0.000 0.838 15 S HN 0.624 nan 8.310 nan 0.000 0.462 16 K N 0.706 121.114 120.400 0.013 0.000 2.032 16 K HA -0.143 4.177 4.320 0.000 0.000 0.209 16 K C 2.326 178.925 176.600 -0.003 0.000 1.048 16 K CA 1.632 57.915 56.287 -0.007 0.000 0.927 16 K CB -0.277 32.221 32.500 -0.002 0.000 0.712 16 K HN 0.562 nan 8.250 nan 0.000 0.441 17 E N 1.469 121.673 120.200 0.008 0.000 2.077 17 E HA -0.248 4.103 4.350 0.000 0.000 0.193 17 E C 2.078 178.677 176.600 -0.002 0.000 0.989 17 E CA 1.350 57.752 56.400 0.004 0.000 0.800 17 E CB 0.111 29.817 29.700 0.008 0.000 0.746 17 E HN 0.164 nan 8.360 nan 0.000 0.452 18 K N 0.434 120.834 120.400 0.001 0.000 2.057 18 K HA -0.124 4.196 4.320 0.000 0.000 0.206 18 K C 2.303 178.896 176.600 -0.013 0.000 1.050 18 K CA 1.022 57.307 56.287 -0.004 0.000 0.935 18 K CB -0.107 32.394 32.500 0.001 0.000 0.715 18 K HN 0.172 nan 8.250 nan 0.000 0.439 19 L N 0.911 122.125 121.223 -0.015 0.000 2.079 19 L HA -0.233 4.107 4.340 0.000 0.000 0.210 19 L C 2.648 179.503 176.870 -0.025 0.000 1.081 19 L CA 1.470 56.295 54.840 -0.023 0.000 0.752 19 L CB -0.388 41.653 42.059 -0.029 0.000 0.896 19 L HN 0.338 nan 8.230 nan 0.000 0.433 20 Q N -0.498 119.289 119.800 -0.021 0.000 2.079 20 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 20 Q C 2.344 178.330 176.000 -0.023 0.000 0.974 20 Q CA 1.388 57.179 55.803 -0.020 0.000 0.840 20 Q CB -0.341 28.388 28.738 -0.014 0.000 0.898 20 Q HN 0.595 nan 8.270 nan 0.000 0.430 21 G N 1.019 109.807 108.800 -0.020 0.000 2.402 21 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 21 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 21 G C 0.877 175.757 174.900 -0.033 0.000 1.162 21 G CA 1.008 46.095 45.100 -0.023 0.000 0.777 21 G HN 0.235 nan 8.290 nan 0.000 0.539 22 D N 1.054 121.433 120.400 -0.035 0.000 2.178 22 D HA -0.016 4.624 4.640 0.000 0.000 0.201 22 D C 2.728 178.988 176.300 -0.067 0.000 0.980 22 D CA 1.074 55.046 54.000 -0.046 0.000 0.842 22 D CB -0.330 40.446 40.800 -0.040 0.000 0.948 22 D HN 0.323 nan 8.370 nan 0.000 0.472 23 A N 0.801 123.585 122.820 -0.061 0.000 2.015 23 A HA -0.166 4.154 4.320 0.000 0.000 0.219 23 A C 2.065 179.596 177.584 -0.089 0.000 1.163 23 A CA 1.195 53.186 52.037 -0.077 0.000 0.646 23 A CB -0.378 18.592 19.000 -0.050 0.000 0.806 23 A HN 0.111 nan 8.150 nan 0.000 0.448 24 K N -0.010 120.351 120.400 -0.065 0.000 2.097 24 K HA -0.062 4.258 4.320 0.000 0.000 0.205 24 K C 1.753 178.304 176.600 -0.081 0.000 1.050 24 K CA 1.394 57.645 56.287 -0.060 0.000 0.938 24 K CB -0.203 32.274 32.500 -0.038 0.000 0.718 24 K HN 0.259 nan 8.250 nan 0.000 0.442 25 V N 0.976 120.839 119.914 -0.086 0.000 2.295 25 V HA -0.236 3.884 4.120 0.000 0.000 0.246 25 V C 2.388 178.387 176.094 -0.158 0.000 1.049 25 V CA 1.509 63.752 62.300 -0.094 0.000 1.024 25 V CB -0.228 31.549 31.823 -0.078 0.000 0.648 25 V HN 0.130 nan 8.190 nan 0.000 0.447 26 V N -0.411 119.371 119.914 -0.221 0.000 2.295 26 V HA -0.273 3.847 4.120 0.000 0.000 0.246 26 V C 2.676 178.439 176.094 -0.552 0.000 1.049 26 V CA 2.417 64.460 62.300 -0.428 0.000 1.024 26 V CB -0.747 30.806 31.823 -0.450 0.000 0.648 26 V HN 0.618 nan 8.190 nan 0.000 0.447 27 S N -0.245 115.265 115.700 -0.317 0.000 2.359 27 S HA -0.257 4.213 4.470 0.000 0.000 0.224 27 S C 1.782 176.331 174.600 -0.084 0.000 1.035 27 S CA 1.960 60.060 58.200 -0.166 0.000 1.018 27 S CB -0.514 62.653 63.200 -0.056 0.000 0.876 27 S HN 0.645 nan 8.310 nan 0.000 0.448 28 D N 1.200 121.551 120.400 -0.082 0.000 2.182 28 D HA -0.022 4.618 4.640 0.000 0.000 0.201 28 D C 2.113 178.399 176.300 -0.023 0.000 0.986 28 D CA 1.236 55.214 54.000 -0.036 0.000 0.847 28 D CB -0.553 40.225 40.800 -0.036 0.000 0.942 28 D HN 0.502 nan 8.370 nan 0.000 0.467 29 A N -0.038 122.735 122.820 -0.077 0.000 1.873 29 A HA -0.098 4.222 4.320 0.000 0.000 0.215 29 A C 2.211 179.866 177.584 0.119 0.000 1.186 29 A CA 0.768 52.790 52.037 -0.026 0.000 0.616 29 A CB -0.978 17.962 19.000 -0.101 0.000 0.823 29 A HN 0.238 nan 8.150 nan 0.000 0.442 30 F N -0.597 119.352 119.950 -0.002 0.000 2.134 30 F HA -0.131 4.396 4.527 0.000 0.000 0.299 30 F C 1.693 177.492 175.800 -0.002 0.000 1.097 30 F CA 0.415 58.414 58.000 -0.002 0.000 1.264 30 F CB -0.169 38.829 39.000 -0.002 0.000 1.001 30 F HN 0.103 nan 8.300 nan 0.000 0.479 31 M N 0.646 120.363 119.600 0.195 0.000 2.941 31 M HA 0.030 4.510 4.480 0.000 0.000 0.199 31 M C -0.203 176.139 176.300 0.071 0.000 1.245 31 M CA 0.852 56.215 55.300 0.105 0.000 1.137 31 M CB -1.082 31.561 32.600 0.073 0.000 1.712 31 M HN 0.096 nan 8.290 nan 0.000 0.433 32 M N 0.000 119.647 119.600 0.079 0.000 2.572 32 M HA 0.000 4.480 4.480 0.000 0.000 0.227 32 M CA 0.000 55.331 55.300 0.052 0.000 0.988 32 M CB 0.000 32.630 32.600 0.050 0.000 1.302 32 M HN 0.000 nan 8.290 nan 0.000 0.411