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 1mt1_1_I DATA FIRST_RESID 4 DATA SEQUENCE EINPLHAYFK LPNTVSLVAG SSEGETPLNA FDGALLNAGI GNVNLIRIS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.593 176.600 -0.012 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 5 I N 2.090 122.645 120.570 -0.024 0.000 2.753 5 I HA 0.331 4.502 4.170 0.001 0.000 0.291 5 I C -2.016 174.068 176.117 -0.055 0.000 1.425 5 I CA -0.578 60.700 61.300 -0.036 0.000 1.039 5 I CB 1.932 39.903 38.000 -0.048 0.000 1.349 5 I HN 0.449 nan 8.210 nan 0.000 0.430 6 N N 9.056 127.717 118.700 -0.065 0.000 2.609 6 N HA 0.395 5.135 4.740 0.001 0.000 0.234 6 N C -1.975 173.472 175.510 -0.105 0.000 1.001 6 N CA -2.306 50.677 53.050 -0.111 0.000 0.926 6 N CB 1.577 39.953 38.487 -0.186 0.000 1.130 6 N HN 0.405 nan 8.380 nan 0.000 0.510 7 P HA -0.136 nan 4.420 nan 0.000 0.219 7 P C 1.332 178.599 177.300 -0.055 0.000 1.146 7 P CA 0.603 63.647 63.100 -0.094 0.000 0.808 7 P CB 0.611 32.269 31.700 -0.071 0.000 0.779 8 L N -0.929 120.260 121.223 -0.056 0.000 2.141 8 L HA -0.103 4.238 4.340 0.001 0.000 0.209 8 L C 2.607 179.566 176.870 0.149 0.000 1.094 8 L CA 1.795 56.637 54.840 0.003 0.000 0.763 8 L CB -1.770 40.249 42.059 -0.067 0.000 0.908 8 L HN 0.160 nan 8.230 nan 0.000 0.437 9 H N -1.719 117.359 119.070 0.013 0.000 2.486 9 H HA 0.302 4.858 4.556 0.000 0.000 0.287 9 H C 1.129 176.475 175.328 0.031 0.000 1.010 9 H CA 0.344 56.424 56.048 0.053 0.000 1.324 9 H CB 0.393 30.179 29.762 0.039 0.000 1.446 9 H HN 0.258 nan 8.280 nan 0.000 0.537 10 A N 1.633 124.426 122.820 -0.046 0.000 3.168 10 A HA 0.059 4.380 4.320 0.001 0.000 0.260 10 A C 0.887 178.097 177.584 -0.622 0.000 1.598 10 A CA -0.537 51.162 52.037 -0.564 0.000 1.285 10 A CB -1.387 17.269 19.000 -0.574 0.000 1.149 10 A HN 0.591 nan 8.150 nan 0.000 0.630 11 Y N -0.764 119.366 120.300 -0.284 0.000 2.315 11 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 11 Y C 1.376 177.219 175.900 -0.096 0.000 1.154 11 Y CA 1.607 59.637 58.100 -0.116 0.000 1.229 11 Y CB -1.049 37.428 38.460 0.029 0.000 0.980 11 Y HN 0.525 nan 8.280 nan 0.000 0.540 12 F N 0.846 120.360 119.950 -0.726 0.000 2.456 12 F HA 0.233 4.760 4.527 0.000 0.000 0.298 12 F C 1.086 176.768 175.800 -0.197 0.000 1.104 12 F CA -0.203 57.520 58.000 -0.462 0.000 1.435 12 F CB -0.416 38.225 39.000 -0.598 0.000 1.078 12 F HN -0.120 nan 8.300 nan 0.000 0.546 13 K N 1.933 121.972 120.400 -0.601 0.000 2.231 13 K HA 0.334 4.655 4.320 0.001 0.000 0.255 13 K C -1.116 175.373 176.600 -0.185 0.000 1.108 13 K CA -0.464 55.639 56.287 -0.306 0.000 0.997 13 K CB -0.011 32.228 32.500 -0.435 0.000 1.549 13 K HN 0.114 nan 8.250 nan 0.000 0.419 14 L N 4.953 126.127 121.223 -0.081 0.000 2.371 14 L HA 0.323 4.663 4.340 0.001 0.000 0.272 14 L C -1.822 175.026 176.870 -0.037 0.000 1.124 14 L CA -1.608 53.205 54.840 -0.046 0.000 0.816 14 L CB 0.184 42.237 42.059 -0.009 0.000 1.129 14 L HN 0.530 nan 8.230 nan 0.000 0.448 15 P HA 0.110 nan 4.420 nan 0.000 0.267 15 P C -0.336 176.955 177.300 -0.014 0.000 1.200 15 P CA 0.011 63.096 63.100 -0.025 0.000 0.772 15 P CB 0.291 31.979 31.700 -0.020 0.000 0.855 16 N N -0.607 118.085 118.700 -0.012 0.000 2.194 16 N HA 0.078 4.818 4.740 0.001 0.000 0.231 16 N C -0.642 174.865 175.510 -0.005 0.000 1.247 16 N CA -0.459 52.587 53.050 -0.006 0.000 0.884 16 N CB 0.585 39.070 38.487 -0.004 0.000 1.146 16 N HN 0.446 nan 8.380 nan 0.000 0.516 17 T N -2.319 112.231 114.554 -0.007 0.000 2.916 17 T HA 0.523 4.873 4.350 0.001 0.000 0.305 17 T C -1.139 173.557 174.700 -0.006 0.000 1.119 17 T CA -0.776 61.320 62.100 -0.006 0.000 1.008 17 T CB 2.503 71.367 68.868 -0.007 0.000 1.129 17 T HN -0.071 nan 8.240 nan 0.000 0.480 18 V N 1.398 121.309 119.914 -0.005 0.000 2.638 18 V HA 0.788 4.908 4.120 0.001 0.000 0.306 18 V C -1.181 174.910 176.094 -0.005 0.000 1.052 18 V CA -0.271 62.026 62.300 -0.005 0.000 0.885 18 V CB 2.162 33.983 31.823 -0.003 0.000 0.999 18 V HN 1.194 nan 8.190 nan 0.000 0.424 19 S N 7.203 122.899 115.700 -0.007 0.000 2.532 19 S HA 0.676 5.146 4.470 0.001 0.000 0.299 19 S C -0.813 173.782 174.600 -0.008 0.000 1.105 19 S CA -0.556 57.639 58.200 -0.008 0.000 1.018 19 S CB 1.521 64.715 63.200 -0.010 0.000 1.021 19 S HN 0.709 nan 8.310 nan 0.000 0.483 20 L N 3.670 124.888 121.223 -0.008 0.000 2.275 20 L HA 0.738 5.078 4.340 0.001 0.000 0.288 20 L C -0.197 176.665 176.870 -0.013 0.000 1.046 20 L CA -0.781 54.053 54.840 -0.009 0.000 0.805 20 L CB 0.992 43.047 42.059 -0.007 0.000 1.193 20 L HN 0.490 nan 8.230 nan 0.000 0.426 21 V N 0.369 120.274 119.914 -0.016 0.000 3.078 21 V HA 1.048 5.168 4.120 0.001 0.000 0.311 21 V C -0.617 175.461 176.094 -0.027 0.000 1.138 21 V CA -0.608 61.678 62.300 -0.023 0.000 1.007 21 V CB 1.848 33.653 31.823 -0.030 0.000 1.045 21 V HN 0.898 nan 8.190 nan 0.000 0.432 22 A N 0.688 123.489 122.820 -0.032 0.000 2.604 22 A HA 1.066 5.387 4.320 0.001 0.000 0.295 22 A C -0.236 177.323 177.584 -0.042 0.000 1.067 22 A CA -0.068 51.949 52.037 -0.034 0.000 0.683 22 A CB 1.500 20.486 19.000 -0.022 0.000 1.281 22 A HN 2.598 nan 8.150 nan 0.000 0.407 23 G N -0.609 108.161 108.800 -0.050 0.000 2.506 23 G HA2 0.803 4.763 3.960 0.001 0.000 0.292 23 G HA3 0.803 4.763 3.960 0.001 0.000 0.292 23 G C -0.765 174.103 174.900 -0.053 0.000 1.425 23 G CA 0.441 45.509 45.100 -0.053 0.000 0.788 23 G HN 2.167 nan 8.290 nan 0.000 0.490 24 S N -1.667 114.006 115.700 -0.045 0.000 2.638 24 S HA 0.921 5.392 4.470 0.001 0.000 0.274 24 S C -0.713 173.867 174.600 -0.033 0.000 1.157 24 S CA 0.040 58.219 58.200 -0.035 0.000 0.826 24 S CB 1.817 65.006 63.200 -0.018 0.000 1.139 24 S HN 2.188 nan 8.310 nan 0.000 0.474 25 S N -0.231 115.456 115.700 -0.021 0.000 2.611 25 S HA 0.543 5.013 4.470 0.001 0.000 0.270 25 S C -1.988 172.612 174.600 -0.001 0.000 1.131 25 S CA -0.509 57.682 58.200 -0.015 0.000 0.826 25 S CB 1.599 64.784 63.200 -0.026 0.000 1.095 25 S HN 0.916 nan 8.310 nan 0.000 0.461 26 E N 0.154 120.355 120.200 0.001 0.000 2.250 26 E HA 0.796 5.147 4.350 0.001 0.000 0.269 26 E C 0.002 176.609 176.600 0.012 0.000 1.018 26 E CA 0.288 56.692 56.400 0.008 0.000 0.873 26 E CB 1.595 31.298 29.700 0.004 0.000 1.134 26 E HN 0.962 nan 8.360 nan 0.000 0.403 27 G N 1.178 109.988 108.800 0.017 0.000 2.673 27 G HA2 0.193 4.153 3.960 0.001 0.000 0.292 27 G HA3 0.193 4.153 3.960 0.001 0.000 0.292 27 G C -0.398 174.513 174.900 0.019 0.000 1.450 27 G CA -0.541 44.572 45.100 0.021 0.000 0.837 27 G HN 0.528 nan 8.290 nan 0.000 0.505 28 E N -0.884 119.327 120.200 0.018 0.000 2.285 28 E HA 0.076 4.426 4.350 0.001 0.000 0.194 28 E C 1.239 177.848 176.600 0.016 0.000 0.997 28 E CA 1.284 57.693 56.400 0.014 0.000 0.845 28 E CB 0.300 30.007 29.700 0.012 0.000 0.782 28 E HN 0.611 nan 8.360 nan 0.000 0.491 29 T N -3.779 110.788 114.554 0.022 0.000 2.883 29 T HA 0.264 4.614 4.350 0.001 0.000 0.296 29 T C -2.492 172.228 174.700 0.033 0.000 1.117 29 T CA -2.079 60.033 62.100 0.021 0.000 1.006 29 T CB 1.925 70.804 68.868 0.018 0.000 1.191 29 T HN -0.366 nan 8.240 nan 0.000 0.508 30 P HA -0.058 nan 4.420 nan 0.000 0.215 30 P C 1.630 178.972 177.300 0.069 0.000 1.157 30 P CA 0.439 63.562 63.100 0.038 0.000 0.874 30 P CB 0.028 31.734 31.700 0.010 0.000 0.790 31 L N -0.530 120.722 121.223 0.048 0.000 2.093 31 L HA -0.079 4.261 4.340 0.001 0.000 0.208 31 L C 1.795 178.742 176.870 0.129 0.000 1.085 31 L CA 1.879 56.766 54.840 0.078 0.000 0.755 31 L CB -1.254 40.823 42.059 0.030 0.000 0.904 31 L HN -0.078 nan 8.230 nan 0.000 0.435 32 N N -0.230 118.519 118.700 0.081 0.000 2.244 32 N HA -0.105 4.636 4.740 0.001 0.000 0.183 32 N C 1.755 177.308 175.510 0.071 0.000 1.016 32 N CA 1.312 54.402 53.050 0.068 0.000 0.866 32 N CB -0.112 38.399 38.487 0.040 0.000 0.980 32 N HN 0.494 nan 8.380 nan 0.000 0.430 33 A N 0.655 123.524 122.820 0.082 0.000 1.898 33 A HA -0.097 4.223 4.320 0.001 0.000 0.216 33 A C 2.033 179.672 177.584 0.093 0.000 1.181 33 A CA 0.682 52.761 52.037 0.070 0.000 0.620 33 A CB -0.808 18.232 19.000 0.068 0.000 0.819 33 A HN 0.265 nan 8.150 nan 0.000 0.442 34 F N 1.215 121.163 119.950 -0.003 0.000 2.102 34 F HA -0.184 4.343 4.527 0.000 0.000 0.298 34 F C 1.905 177.703 175.800 -0.004 0.000 1.105 34 F CA 2.124 60.122 58.000 -0.003 0.000 1.239 34 F CB -0.285 38.713 39.000 -0.004 0.000 0.991 34 F HN 0.343 nan 8.300 nan 0.000 0.474 35 D N -0.179 120.286 120.400 0.108 0.000 2.123 35 D HA -0.145 4.496 4.640 0.001 0.000 0.196 35 D C 2.451 178.706 176.300 -0.074 0.000 0.992 35 D CA 1.679 55.684 54.000 0.009 0.000 0.833 35 D CB -0.883 39.958 40.800 0.068 0.000 0.954 35 D HN 0.352 nan 8.370 nan 0.000 0.455 36 G N -0.097 108.679 108.800 -0.042 0.000 2.422 36 G HA2 -0.141 3.819 3.960 0.001 0.000 0.218 36 G HA3 -0.141 3.819 3.960 0.001 0.000 0.218 36 G C 1.696 176.542 174.900 -0.090 0.000 1.146 36 G CA 1.096 46.167 45.100 -0.049 0.000 0.769 36 G HN 0.435 nan 8.290 nan 0.000 0.547 37 A N 0.580 123.317 122.820 -0.138 0.000 1.930 37 A HA 0.149 4.469 4.320 0.001 0.000 0.217 37 A C 2.409 179.862 177.584 -0.219 0.000 1.175 37 A CA 1.030 52.965 52.037 -0.170 0.000 0.627 37 A CB -0.317 18.565 19.000 -0.197 0.000 0.815 37 A HN 0.343 nan 8.150 nan 0.000 0.443 38 L N -0.711 120.323 121.223 -0.315 0.000 2.017 38 L HA -0.186 4.154 4.340 0.001 0.000 0.208 38 L C 2.608 179.391 176.870 -0.144 0.000 1.073 38 L CA 1.210 55.889 54.840 -0.267 0.000 0.745 38 L CB -0.752 41.131 42.059 -0.294 0.000 0.894 38 L HN 0.373 nan 8.230 nan 0.000 0.432 39 L N -0.090 121.066 121.223 -0.112 0.000 2.012 39 L HA -0.264 4.076 4.340 0.001 0.000 0.210 39 L C 2.542 179.375 176.870 -0.062 0.000 1.073 39 L CA 1.542 56.340 54.840 -0.070 0.000 0.748 39 L CB -0.721 41.307 42.059 -0.051 0.000 0.891 39 L HN 0.459 nan 8.230 nan 0.000 0.431 40 N N 0.399 119.058 118.700 -0.067 0.000 2.223 40 N HA -0.176 4.564 4.740 0.001 0.000 0.185 40 N C 1.694 177.171 175.510 -0.055 0.000 1.016 40 N CA 1.294 54.311 53.050 -0.054 0.000 0.863 40 N CB 0.167 38.622 38.487 -0.053 0.000 0.983 40 N HN 0.328 nan 8.380 nan 0.000 0.429 41 A N -0.040 122.737 122.820 -0.073 0.000 2.167 41 A HA 0.232 4.552 4.320 0.001 0.000 0.214 41 A C 1.490 179.042 177.584 -0.053 0.000 1.151 41 A CA 1.151 53.148 52.037 -0.066 0.000 0.735 41 A CB -0.469 18.478 19.000 -0.089 0.000 0.802 41 A HN 0.489 nan 8.150 nan 0.000 0.467 42 G N -0.592 108.176 108.800 -0.052 0.000 2.132 42 G HA2 -0.220 3.741 3.960 0.001 0.000 0.234 42 G HA3 -0.220 3.741 3.960 0.001 0.000 0.234 42 G C 0.392 175.268 174.900 -0.041 0.000 0.989 42 G CA 0.337 45.413 45.100 -0.040 0.000 0.676 42 G HN 1.396 nan 8.290 nan 0.000 0.522 43 I N -3.528 117.010 120.570 -0.053 0.000 3.171 43 I HA 0.577 4.748 4.170 0.001 0.000 0.329 43 I C 1.275 177.359 176.117 -0.056 0.000 1.522 43 I CA 0.046 61.317 61.300 -0.048 0.000 0.948 43 I CB 0.323 38.294 38.000 -0.048 0.000 1.527 43 I HN 0.019 nan 8.210 nan 0.000 0.547 44 G N 1.321 110.088 108.800 -0.055 0.000 2.650 44 G HA2 -0.033 3.928 3.960 0.001 0.000 0.214 44 G HA3 -0.033 3.928 3.960 0.001 0.000 0.214 44 G C 0.685 175.568 174.900 -0.028 0.000 1.136 44 G CA 0.190 45.258 45.100 -0.054 0.000 0.789 44 G HN 0.420 nan 8.290 nan 0.000 0.536 45 N N 0.329 119.017 118.700 -0.020 0.000 2.467 45 N HA 0.218 4.959 4.740 0.001 0.000 0.278 45 N C -0.385 175.121 175.510 -0.006 0.000 1.306 45 N CA 0.001 53.045 53.050 -0.010 0.000 0.905 45 N CB 1.652 40.133 38.487 -0.010 0.000 1.236 45 N HN 0.258 nan 8.380 nan 0.000 0.509 46 V N -2.455 117.456 119.914 -0.005 0.000 3.102 46 V HA 0.579 4.700 4.120 0.001 0.000 0.312 46 V C -0.490 175.609 176.094 0.008 0.000 1.135 46 V CA -1.140 61.158 62.300 -0.003 0.000 1.022 46 V CB 2.399 34.217 31.823 -0.009 0.000 1.056 46 V HN -0.068 nan 8.190 nan 0.000 0.436 47 N N 2.589 121.293 118.700 0.006 0.000 2.420 47 N HA 0.469 5.209 4.740 0.001 0.000 0.249 47 N C -0.758 174.761 175.510 0.016 0.000 1.033 47 N CA -0.117 52.942 53.050 0.014 0.000 0.944 47 N CB 1.456 39.944 38.487 0.002 0.000 1.113 47 N HN 0.663 nan 8.380 nan 0.000 0.502 48 L N 3.379 124.625 121.223 0.038 0.000 2.290 48 L HA 0.361 4.702 4.340 0.001 0.000 0.284 48 L C 0.254 177.142 176.870 0.031 0.000 1.078 48 L CA -0.420 54.445 54.840 0.041 0.000 0.815 48 L CB 0.807 42.913 42.059 0.078 0.000 1.162 48 L HN 0.254 nan 8.230 nan 0.000 0.435 49 I N 4.396 124.975 120.570 0.015 0.000 2.337 49 I HA 0.254 4.424 4.170 0.001 0.000 0.285 49 I C 0.476 176.601 176.117 0.013 0.000 1.041 49 I CA -0.295 61.009 61.300 0.007 0.000 1.199 49 I CB 0.884 38.879 38.000 -0.007 0.000 1.370 49 I HN 0.666 nan 8.210 nan 0.000 0.470 50 R N 7.058 127.569 120.500 0.018 0.000 2.484 50 R HA 0.286 4.627 4.340 0.001 0.000 0.293 50 R C -0.210 176.097 176.300 0.011 0.000 1.023 50 R CA -0.074 56.038 56.100 0.020 0.000 1.037 50 R CB 0.510 30.822 30.300 0.020 0.000 0.951 50 R HN 0.661 nan 8.270 nan 0.000 0.418 51 I N 1.265 121.843 120.570 0.012 0.000 2.437 51 I HA 0.478 4.649 4.170 0.001 0.000 0.298 51 I C -0.324 175.798 176.117 0.009 0.000 0.984 51 I CA -0.723 60.583 61.300 0.009 0.000 1.214 51 I CB 2.112 40.117 38.000 0.008 0.000 1.365 51 I HN 0.570 nan 8.210 nan 0.000 0.469 52 S N 0.000 115.704 115.700 0.007 0.000 2.498 52 S HA 0.000 4.470 4.470 0.001 0.000 0.327 52 S CA 0.000 58.204 58.200 0.006 0.000 1.107 52 S CB 0.000 63.202 63.200 0.004 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517