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 1sqq_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT ASLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE KFKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N -1.230 120.004 121.223 0.018 0.000 3.086 2 L HA 0.418 4.758 4.340 -0.000 0.000 0.274 2 L C 1.204 178.115 176.870 0.068 0.000 1.184 2 L CA 0.485 55.354 54.840 0.047 0.000 1.002 2 L CB 1.169 43.242 42.059 0.024 0.000 1.383 2 L HN 0.419 nan 8.230 nan 0.000 0.582 3 T N -2.046 112.508 114.554 -0.000 0.000 3.434 3 T HA 0.054 4.404 4.350 -0.000 0.000 0.279 3 T C 1.644 176.261 174.700 -0.139 0.000 0.955 3 T CA 0.646 62.714 62.100 -0.053 0.000 1.048 3 T CB 0.045 68.889 68.868 -0.040 0.000 1.186 3 T HN 0.081 nan 8.240 nan 0.000 0.485 4 R N 0.009 120.368 120.500 -0.235 0.000 2.600 4 R HA -0.273 4.067 4.340 -0.000 0.000 0.166 4 R C 0.584 176.484 176.300 -0.667 0.000 0.698 4 R CA 2.802 58.598 56.100 -0.506 0.000 0.386 4 R CB -1.311 28.502 30.300 -0.812 0.000 0.668 4 R HN 0.540 nan 8.270 nan 0.000 0.279 5 F N -0.085 119.620 119.950 -0.409 0.000 2.668 5 F HA 0.351 4.878 4.527 -0.000 0.000 0.297 5 F C -0.104 175.246 175.800 -0.750 0.000 1.124 5 F CA -0.337 57.168 58.000 -0.825 0.000 1.353 5 F CB 0.638 39.334 39.000 -0.507 0.000 0.992 5 F HN -0.027 nan 8.300 nan 0.000 0.524 6 L N 0.520 121.580 121.223 -0.273 0.000 2.406 6 L HA 0.802 5.142 4.340 -0.000 0.000 0.270 6 L C -0.117 176.815 176.870 0.103 0.000 0.982 6 L CA -0.352 54.476 54.840 -0.019 0.000 0.843 6 L CB 1.548 43.602 42.059 -0.008 0.000 1.225 6 L HN 0.154 nan 8.230 nan 0.000 0.412 7 G N 3.157 112.090 108.800 0.222 0.000 2.340 7 G HA2 0.166 4.126 3.960 -0.000 0.000 0.300 7 G HA3 0.166 4.126 3.960 -0.000 0.000 0.300 7 G C -2.966 172.067 174.900 0.221 0.000 1.488 7 G CA -0.637 44.610 45.100 0.245 0.000 0.878 7 G HN 0.284 nan 8.290 nan 0.000 0.618 8 P HA -0.121 nan 4.420 nan 0.000 0.216 8 P C 1.858 179.179 177.300 0.035 0.000 1.153 8 P CA 1.187 64.328 63.100 0.068 0.000 0.858 8 P CB 0.182 31.905 31.700 0.037 0.000 0.789 9 R N -1.543 118.938 120.500 -0.033 0.000 2.092 9 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 9 R C 2.168 178.357 176.300 -0.186 0.000 1.119 9 R CA 1.395 57.395 56.100 -0.167 0.000 0.970 9 R CB -0.554 29.554 30.300 -0.320 0.000 0.864 9 R HN 0.235 nan 8.270 nan 0.000 0.440 10 Y N -0.316 120.035 120.300 0.085 0.000 2.220 10 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 10 Y C 2.558 178.511 175.900 0.089 0.000 1.129 10 Y CA 1.112 59.277 58.100 0.108 0.000 1.161 10 Y CB -0.213 38.329 38.460 0.137 0.000 0.997 10 Y HN -0.038 nan 8.280 nan 0.000 0.522 11 R N 0.327 120.957 120.500 0.216 0.000 2.113 11 R HA -0.301 4.039 4.340 -0.000 0.000 0.244 11 R C 2.214 178.570 176.300 0.093 0.000 1.142 11 R CA 2.295 58.474 56.100 0.131 0.000 0.953 11 R CB -0.340 30.020 30.300 0.100 0.000 0.860 11 R HN 0.450 nan 8.270 nan 0.000 0.438 12 Q N -0.143 119.695 119.800 0.063 0.000 2.084 12 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 12 Q C 2.161 178.192 176.000 0.052 0.000 0.978 12 Q CA 1.229 57.052 55.803 0.033 0.000 0.844 12 Q CB -0.022 28.715 28.738 -0.001 0.000 0.898 12 Q HN 0.365 nan 8.270 nan 0.000 0.426 13 L N -0.267 121.009 121.223 0.088 0.000 2.027 13 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 13 L C 2.351 179.377 176.870 0.260 0.000 1.074 13 L CA 1.047 55.990 54.840 0.173 0.000 0.745 13 L CB -0.701 41.471 42.059 0.189 0.000 0.898 13 L HN 0.289 nan 8.230 nan 0.000 0.433 14 A N 0.219 123.165 122.820 0.210 0.000 1.896 14 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 14 A C 2.306 179.986 177.584 0.161 0.000 1.206 14 A CA 2.237 54.384 52.037 0.183 0.000 0.647 14 A CB -0.669 18.413 19.000 0.136 0.000 0.828 14 A HN 0.401 nan 8.150 nan 0.000 0.455 15 R N -0.906 119.656 120.500 0.104 0.000 2.090 15 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 15 R C 2.014 178.330 176.300 0.027 0.000 1.110 15 R CA 1.379 57.515 56.100 0.061 0.000 0.973 15 R CB -0.408 29.914 30.300 0.036 0.000 0.869 15 R HN 0.711 nan 8.270 nan 0.000 0.440 16 N N -0.611 118.078 118.700 -0.018 0.000 2.309 16 N HA -0.149 4.591 4.740 -0.000 0.000 0.182 16 N C 0.812 176.148 175.510 -0.290 0.000 1.018 16 N CA 0.804 53.749 53.050 -0.174 0.000 0.876 16 N CB 0.031 38.363 38.487 -0.258 0.000 0.972 16 N HN 0.293 nan 8.380 nan 0.000 0.434 17 W N 0.179 121.492 121.300 0.022 0.000 3.290 17 W HA 0.195 4.855 4.660 -0.000 0.000 0.287 17 W C 1.758 178.299 176.519 0.037 0.000 1.288 17 W CA -0.478 56.881 57.345 0.024 0.000 1.725 17 W CB 0.028 29.492 29.460 0.006 0.000 1.103 17 W HN -0.182 nan 8.180 nan 0.000 0.670 18 V N 1.985 122.011 119.914 0.186 0.000 2.270 18 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 18 V C -0.311 175.861 176.094 0.129 0.000 1.043 18 V CA 1.990 64.375 62.300 0.142 0.000 1.014 18 V CB -1.408 30.474 31.823 0.099 0.000 0.645 18 V HN -0.073 nan 8.190 nan 0.000 0.447 19 P HA -0.154 nan 4.420 nan 0.000 0.216 19 P C 1.746 179.134 177.300 0.146 0.000 1.154 19 P CA 1.960 65.112 63.100 0.086 0.000 0.865 19 P CB -0.175 31.549 31.700 0.041 0.000 0.789 20 T N -0.834 113.849 114.554 0.215 0.000 2.701 20 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 20 T C 1.870 176.824 174.700 0.424 0.000 1.040 20 T CA 1.579 63.898 62.100 0.366 0.000 1.147 20 T CB -0.906 68.251 68.868 0.482 0.000 0.865 20 T HN 0.050 nan 8.240 nan 0.000 0.426 21 A N 1.507 124.523 122.820 0.327 0.000 2.119 21 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 21 A C 2.446 180.168 177.584 0.230 0.000 1.153 21 A CA 1.631 53.826 52.037 0.262 0.000 0.692 21 A CB -0.504 18.595 19.000 0.164 0.000 0.799 21 A HN 0.578 nan 8.150 nan 0.000 0.458 22 S N -1.131 114.682 115.700 0.188 0.000 2.456 22 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 22 S C 1.602 176.268 174.600 0.110 0.000 1.035 22 S CA 0.576 58.855 58.200 0.132 0.000 0.940 22 S CB -0.404 62.852 63.200 0.093 0.000 0.799 22 S HN 0.172 nan 8.310 nan 0.000 0.508 23 L N 1.095 122.387 121.223 0.114 0.000 2.127 23 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 23 L C 2.261 179.100 176.870 -0.052 0.000 1.089 23 L CA 1.206 56.063 54.840 0.028 0.000 0.757 23 L CB -1.468 40.604 42.059 0.022 0.000 0.899 23 L HN 0.509 nan 8.230 nan 0.000 0.434 24 W N -0.202 121.123 121.300 0.042 0.000 2.402 24 W HA -0.098 4.562 4.660 -0.000 0.000 0.286 24 W C 2.160 178.694 176.519 0.025 0.000 1.221 24 W CA 1.448 58.813 57.345 0.033 0.000 1.257 24 W CB -0.532 28.948 29.460 0.034 0.000 1.120 24 W HN 0.310 nan 8.180 nan 0.000 0.551 25 G N 0.019 108.919 108.800 0.167 0.000 2.394 25 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 25 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 25 G C 1.715 176.639 174.900 0.040 0.000 1.165 25 G CA 1.336 46.498 45.100 0.104 0.000 0.784 25 G HN 0.214 nan 8.290 nan 0.000 0.535 26 A N 0.443 123.269 122.820 0.011 0.000 1.873 26 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 26 A C 2.620 180.166 177.584 -0.065 0.000 1.193 26 A CA 2.152 54.175 52.037 -0.023 0.000 0.629 26 A CB -0.935 18.045 19.000 -0.034 0.000 0.826 26 A HN 0.282 nan 8.150 nan 0.000 0.447 27 V N -0.051 119.773 119.914 -0.150 0.000 2.231 27 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 27 V C 2.878 178.929 176.094 -0.072 0.000 1.054 27 V CA 2.333 64.518 62.300 -0.192 0.000 1.015 27 V CB -1.714 29.847 31.823 -0.438 0.000 0.638 27 V HN 0.662 nan 8.190 nan 0.000 0.444 28 G N -0.723 108.069 108.800 -0.013 0.000 2.556 28 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 28 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 28 G C 1.690 176.612 174.900 0.037 0.000 1.156 28 G CA 1.605 46.733 45.100 0.047 0.000 0.766 28 G HN 0.692 nan 8.290 nan 0.000 0.583 29 A N -0.383 122.455 122.820 0.031 0.000 1.861 29 A HA 0.270 4.590 4.320 -0.000 0.000 0.212 29 A C 2.607 180.224 177.584 0.054 0.000 1.199 29 A CA 1.540 53.600 52.037 0.039 0.000 0.613 29 A CB -0.619 18.406 19.000 0.042 0.000 0.846 29 A HN 0.265 nan 8.150 nan 0.000 0.446 30 V N 0.513 120.455 119.914 0.047 0.000 2.250 30 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 30 V C 2.873 179.038 176.094 0.119 0.000 1.060 30 V CA 2.197 64.536 62.300 0.066 0.000 1.030 30 V CB -1.743 30.088 31.823 0.013 0.000 0.643 30 V HN 0.620 nan 8.190 nan 0.000 0.445 31 G N -0.036 108.819 108.800 0.092 0.000 2.624 31 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.221 31 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.221 31 G C 1.599 176.613 174.900 0.190 0.000 1.169 31 G CA 1.717 46.922 45.100 0.174 0.000 0.771 31 G HN 0.499 nan 8.290 nan 0.000 0.598 32 L N 0.329 121.595 121.223 0.073 0.000 2.093 32 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 32 L C 2.882 179.703 176.870 -0.082 0.000 1.085 32 L CA 1.339 56.160 54.840 -0.032 0.000 0.755 32 L CB -0.321 41.700 42.059 -0.063 0.000 0.904 32 L HN 0.094 nan 8.230 nan 0.000 0.435 33 V N -0.866 119.069 119.914 0.035 0.000 2.237 33 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 33 V C 2.147 178.328 176.094 0.145 0.000 1.046 33 V CA 2.231 64.592 62.300 0.101 0.000 1.007 33 V CB -0.991 30.933 31.823 0.169 0.000 0.638 33 V HN 0.812 nan 8.190 nan 0.000 0.445 34 W N 1.303 122.613 121.300 0.016 0.000 2.298 34 W HA -0.328 4.332 4.660 0.000 0.000 0.328 34 W C 2.433 178.950 176.519 -0.002 0.000 1.259 34 W CA 2.709 60.066 57.345 0.021 0.000 1.251 34 W CB -0.779 28.687 29.460 0.010 0.000 1.161 34 W HN 0.190 nan 8.180 nan 0.000 0.466 35 A N -0.553 122.083 122.820 -0.307 0.000 2.070 35 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 35 A C 1.846 179.160 177.584 -0.450 0.000 1.159 35 A CA 2.561 54.203 52.037 -0.657 0.000 0.656 35 A CB -1.357 17.427 19.000 -0.360 0.000 0.800 35 A HN 0.496 nan 8.150 nan 0.000 0.453 36 T N -3.452 110.894 114.554 -0.348 0.000 3.040 36 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 36 T C -0.077 174.601 174.700 -0.037 0.000 1.058 36 T CA 0.372 62.266 62.100 -0.344 0.000 0.988 36 T CB -0.480 67.872 68.868 -0.861 0.000 0.993 36 T HN 0.459 nan 8.240 nan 0.000 0.519 37 D N 0.814 121.220 120.400 0.011 0.000 3.205 37 D HA -0.171 4.469 4.640 -0.000 0.000 0.227 37 D C -1.137 175.433 176.300 0.449 0.000 1.171 37 D CA 0.490 54.605 54.000 0.192 0.000 0.929 37 D CB -1.637 39.257 40.800 0.157 0.000 0.900 37 D HN 0.670 nan 8.370 nan 0.000 0.404 38 W N 2.243 123.565 121.300 0.038 0.000 1.912 38 W HA 0.262 4.922 4.660 0.000 0.000 0.399 38 W C 1.322 177.867 176.519 0.044 0.000 0.800 38 W CA -1.060 56.303 57.345 0.030 0.000 1.593 38 W CB 0.019 29.492 29.460 0.022 0.000 1.769 38 W HN 0.378 nan 8.180 nan 0.000 0.281 39 R N -0.377 120.224 120.500 0.168 0.000 3.852 39 R HA -0.391 3.949 4.340 -0.000 0.000 0.396 39 R C 1.649 177.931 176.300 -0.030 0.000 0.269 39 R CA 2.421 58.508 56.100 -0.023 0.000 1.262 39 R CB -1.507 28.631 30.300 -0.270 0.000 0.922 39 R HN 0.420 nan 8.270 nan 0.000 0.581 40 L N 0.073 121.211 121.223 -0.141 0.000 1.991 40 L HA -0.260 4.080 4.340 -0.000 0.000 0.221 40 L C 2.306 179.148 176.870 -0.047 0.000 1.079 40 L CA 2.704 57.470 54.840 -0.123 0.000 0.778 40 L CB -0.328 41.620 42.059 -0.186 0.000 0.893 40 L HN 0.421 nan 8.230 nan 0.000 0.437 41 I N -1.804 118.782 120.570 0.027 0.000 2.406 41 I HA -0.219 3.951 4.170 -0.000 0.000 0.249 41 I C 2.148 178.365 176.117 0.167 0.000 1.122 41 I CA 0.965 62.302 61.300 0.061 0.000 1.431 41 I CB -0.327 37.736 38.000 0.106 0.000 1.087 41 I HN 0.127 nan 8.210 nan 0.000 0.424 42 L N 0.173 121.508 121.223 0.187 0.000 2.240 42 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 42 L C 1.684 178.683 176.870 0.214 0.000 1.106 42 L CA 0.882 55.849 54.840 0.211 0.000 0.793 42 L CB -0.450 41.739 42.059 0.216 0.000 0.927 42 L HN 0.196 nan 8.230 nan 0.000 0.446 43 D N -0.591 119.933 120.400 0.205 0.000 2.228 43 D HA -0.261 4.379 4.640 -0.000 0.000 0.203 43 D C 1.760 178.248 176.300 0.314 0.000 0.988 43 D CA 1.040 55.174 54.000 0.223 0.000 0.864 43 D CB -0.069 40.851 40.800 0.200 0.000 0.928 43 D HN 0.379 nan 8.370 nan 0.000 0.469 44 W N 0.557 121.883 121.300 0.043 0.000 2.937 44 W HA 0.057 4.717 4.660 -0.000 0.000 0.245 44 W C -0.333 176.214 176.519 0.048 0.000 1.306 44 W CA 0.207 57.576 57.345 0.039 0.000 1.470 44 W CB 0.566 30.050 29.460 0.039 0.000 1.132 44 W HN -0.261 nan 8.180 nan 0.000 0.675 45 V N 2.097 122.124 119.914 0.190 0.000 2.347 45 V HA 0.100 4.220 4.120 -0.000 0.000 0.280 45 V C -1.595 174.562 176.094 0.106 0.000 1.021 45 V CA -1.226 61.166 62.300 0.153 0.000 0.847 45 V CB 1.444 33.377 31.823 0.185 0.000 0.990 45 V HN -0.174 nan 8.190 nan 0.000 0.444 46 P HA 0.008 nan 4.420 nan 0.000 0.241 46 P C 0.661 178.021 177.300 0.099 0.000 1.191 46 P CA 0.651 63.780 63.100 0.047 0.000 0.771 46 P CB 0.151 31.869 31.700 0.030 0.000 0.929 47 Y N -0.966 119.347 120.300 0.022 0.000 2.479 47 Y HA 0.156 4.706 4.550 0.000 0.000 0.283 47 Y C 1.925 177.852 175.900 0.044 0.000 1.109 47 Y CA 0.771 58.887 58.100 0.027 0.000 1.239 47 Y CB 0.000 38.475 38.460 0.025 0.000 1.108 47 Y HN -0.239 nan 8.280 nan 0.000 0.548 48 I N -0.573 120.113 120.570 0.194 0.000 2.628 48 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 48 I C 1.545 177.745 176.117 0.138 0.000 1.119 48 I CA 0.590 62.007 61.300 0.194 0.000 1.448 48 I CB -0.430 37.691 38.000 0.202 0.000 1.133 48 I HN 0.120 nan 8.210 nan 0.000 0.438 49 N N 0.597 119.368 118.700 0.118 0.000 2.464 49 N HA -0.284 4.456 4.740 -0.000 0.000 0.154 49 N C 1.362 176.909 175.510 0.061 0.000 0.235 49 N CA 2.262 55.354 53.050 0.070 0.000 1.677 49 N CB -1.575 36.920 38.487 0.013 0.000 1.219 49 N HN 0.446 nan 8.380 nan 0.000 0.419 50 G N -0.267 108.542 108.800 0.014 0.000 3.474 50 G HA2 0.177 4.137 3.960 -0.000 0.000 0.269 50 G HA3 0.177 4.137 3.960 -0.000 0.000 0.269 50 G C 1.062 175.978 174.900 0.026 0.000 1.339 50 G CA 0.349 45.450 45.100 0.001 0.000 1.258 50 G HN 0.421 nan 8.290 nan 0.000 0.560 51 K N -0.844 119.597 120.400 0.069 0.000 2.287 51 K HA 0.323 4.643 4.320 -0.000 0.000 0.199 51 K C 1.328 177.943 176.600 0.024 0.000 1.061 51 K CA 0.017 56.333 56.287 0.049 0.000 0.976 51 K CB 0.081 32.626 32.500 0.074 0.000 0.898 51 K HN 0.282 nan 8.250 nan 0.000 0.492 52 F N 0.908 120.877 119.950 0.031 0.000 2.243 52 F HA 0.205 4.732 4.527 -0.000 0.000 0.287 52 F C 0.203 176.011 175.800 0.012 0.000 1.067 52 F CA 0.368 58.381 58.000 0.022 0.000 1.304 52 F CB 0.726 39.741 39.000 0.024 0.000 1.087 52 F HN -0.328 nan 8.300 nan 0.000 0.513 53 K N 1.402 121.954 120.400 0.255 0.000 2.307 53 K HA 0.286 4.606 4.320 -0.000 0.000 0.263 53 K C -0.869 175.778 176.600 0.079 0.000 0.973 53 K CA -0.668 55.714 56.287 0.159 0.000 0.846 53 K CB 1.950 34.515 32.500 0.108 0.000 1.100 53 K HN 0.046 nan 8.250 nan 0.000 0.438 54 K N 0.000 120.436 120.400 0.060 0.000 2.780 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 54 K CA 0.000 56.312 56.287 0.042 0.000 0.838 54 K CB 0.000 32.533 32.500 0.056 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543