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 1les_1_D DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLNEVV PLKDVVPEWV RIGFSATTGA EFAAHEVHSW SFHSQLGH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.069 176.094 -0.042 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 2 T N 3.555 118.082 114.554 -0.045 0.000 2.824 2 T HA 0.812 5.094 4.350 -0.114 0.000 0.282 2 T C -0.241 174.362 174.700 -0.161 0.000 0.993 2 T CA -0.445 61.585 62.100 -0.117 0.000 0.967 2 T CB 1.822 70.652 68.868 -0.062 0.000 0.960 2 T HN 0.984 nan 8.240 nan 0.000 0.441 3 S N 1.975 117.482 115.700 -0.322 0.000 2.627 3 S HA 0.834 5.235 4.470 -0.114 0.000 0.283 3 S C -1.900 172.400 174.600 -0.500 0.000 1.127 3 S CA -0.928 57.120 58.200 -0.253 0.000 0.863 3 S CB 1.328 64.481 63.200 -0.077 0.000 1.121 3 S HN 0.595 nan 8.310 nan 0.000 0.479 4 Y N 0.305 120.609 120.300 0.008 0.000 2.421 4 Y HA 0.663 5.143 4.550 -0.115 0.000 0.339 4 Y C 0.322 176.229 175.900 0.011 0.000 0.996 4 Y CA -0.581 57.524 58.100 0.008 0.000 1.046 4 Y CB 2.445 40.909 38.460 0.007 0.000 1.226 4 Y HN 1.003 nan 8.280 nan 0.000 0.445 5 T N 1.233 115.868 114.554 0.135 0.000 2.907 5 T HA 0.828 5.109 4.350 -0.114 0.000 0.292 5 T C -1.774 172.975 174.700 0.081 0.000 1.043 5 T CA -0.737 61.418 62.100 0.092 0.000 1.003 5 T CB 1.914 70.814 68.868 0.053 0.000 1.084 5 T HN 0.560 nan 8.240 nan 0.000 0.483 6 L N 2.096 123.358 121.223 0.063 0.000 2.482 6 L HA 0.690 4.961 4.340 -0.114 0.000 0.263 6 L C -1.732 175.162 176.870 0.039 0.000 0.957 6 L CA -0.500 54.370 54.840 0.049 0.000 0.836 6 L CB 2.236 44.323 42.059 0.047 0.000 1.324 6 L HN 0.864 nan 8.230 nan 0.000 0.406 7 N N 2.876 121.595 118.700 0.031 0.000 2.240 7 N HA 0.679 5.351 4.740 -0.114 0.000 0.302 7 N C -1.507 174.016 175.510 0.021 0.000 1.106 7 N CA -0.564 52.501 53.050 0.025 0.000 0.778 7 N CB 2.422 40.921 38.487 0.021 0.000 1.431 7 N HN 0.570 nan 8.380 nan 0.000 0.479 8 E N 0.253 120.465 120.200 0.019 0.000 2.375 8 E HA 0.238 4.520 4.350 -0.114 0.000 0.280 8 E C -1.489 175.120 176.600 0.014 0.000 0.972 8 E CA -0.793 55.617 56.400 0.016 0.000 0.782 8 E CB 1.611 31.321 29.700 0.016 0.000 1.229 8 E HN 0.301 nan 8.360 nan 0.000 0.439 9 V N 1.481 121.401 119.914 0.011 0.000 2.455 9 V HA 0.739 4.791 4.120 -0.114 0.000 0.273 9 V C -0.572 175.528 176.094 0.010 0.000 1.045 9 V CA -0.395 61.911 62.300 0.009 0.000 0.976 9 V CB 1.054 32.881 31.823 0.007 0.000 0.993 9 V HN 0.394 nan 8.190 nan 0.000 0.475 10 V N 7.434 127.354 119.914 0.010 0.000 2.409 10 V HA 0.450 4.501 4.120 -0.114 0.000 0.290 10 V C -1.915 174.184 176.094 0.008 0.000 1.017 10 V CA -0.979 61.327 62.300 0.010 0.000 0.841 10 V CB 1.892 33.724 31.823 0.014 0.000 1.003 10 V HN 0.979 nan 8.190 nan 0.000 0.426 11 P HA 0.277 nan 4.420 nan 0.000 0.247 11 P C 1.009 178.310 177.300 0.002 0.000 1.756 11 P CA -0.173 62.928 63.100 0.003 0.000 1.117 11 P CB 0.849 32.550 31.700 0.002 0.000 1.869 12 L N 1.368 122.592 121.223 0.002 0.000 2.051 12 L HA -0.233 4.039 4.340 -0.114 0.000 0.214 12 L C 2.596 179.464 176.870 -0.003 0.000 1.076 12 L CA 1.623 56.464 54.840 0.002 0.000 0.758 12 L CB -0.544 41.516 42.059 0.002 0.000 0.890 12 L HN 0.321 nan 8.230 nan 0.000 0.433 13 K N -0.115 120.281 120.400 -0.007 0.000 2.113 13 K HA -0.221 4.030 4.320 -0.114 0.000 0.208 13 K C 1.296 177.894 176.600 -0.004 0.000 1.047 13 K CA 1.735 58.015 56.287 -0.010 0.000 0.928 13 K CB -0.054 32.439 32.500 -0.012 0.000 0.716 13 K HN 0.376 nan 8.250 nan 0.000 0.446 14 D N -0.328 120.071 120.400 -0.001 0.000 2.349 14 D HA -0.030 4.541 4.640 -0.114 0.000 0.215 14 D C 1.516 177.819 176.300 0.005 0.000 1.016 14 D CA 0.377 54.379 54.000 0.002 0.000 0.870 14 D CB 0.630 41.431 40.800 0.003 0.000 0.917 14 D HN 0.037 nan 8.370 nan 0.000 0.524 15 V N 0.099 120.016 119.914 0.005 0.000 2.911 15 V HA 0.044 4.095 4.120 -0.114 0.000 0.237 15 V C 0.940 177.040 176.094 0.009 0.000 1.156 15 V CA 0.275 62.579 62.300 0.007 0.000 1.180 15 V CB 0.946 32.773 31.823 0.007 0.000 0.932 15 V HN 0.005 nan 8.190 nan 0.000 0.483 16 V N -1.432 118.487 119.914 0.008 0.000 2.850 16 V HA 0.659 4.711 4.120 -0.114 0.000 0.315 16 V C -2.457 173.645 176.094 0.014 0.000 1.064 16 V CA -2.243 60.064 62.300 0.012 0.000 0.979 16 V CB 0.643 32.473 31.823 0.011 0.000 1.039 16 V HN 0.194 nan 8.190 nan 0.000 0.452 17 P HA 0.268 nan 4.420 nan 0.000 0.272 17 P C 0.561 177.876 177.300 0.025 0.000 1.254 17 P CA -0.242 62.885 63.100 0.045 0.000 0.795 17 P CB 0.496 32.242 31.700 0.078 0.000 1.022 18 E N -1.135 119.083 120.200 0.031 0.000 2.150 18 E HA -0.103 4.178 4.350 -0.114 0.000 0.193 18 E C -0.232 176.219 176.600 -0.248 0.000 0.985 18 E CA 1.055 57.398 56.400 -0.095 0.000 0.814 18 E CB -0.056 29.603 29.700 -0.069 0.000 0.752 18 E HN 0.422 nan 8.360 nan 0.000 0.466 19 W N 0.813 122.115 121.300 0.004 0.000 2.529 19 W HA 0.392 5.063 4.660 0.017 0.000 0.321 19 W C -0.362 176.153 176.519 -0.006 0.000 1.047 19 W CA -0.807 56.538 57.345 -0.001 0.000 1.216 19 W CB 1.340 30.798 29.460 -0.004 0.000 1.357 19 W HN -0.252 nan 8.180 nan 0.000 0.489 20 V N 0.513 120.537 119.914 0.182 0.000 3.167 20 V HA 0.719 4.770 4.120 -0.114 0.000 0.310 20 V C -0.769 175.368 176.094 0.071 0.000 1.207 20 V CA -1.834 60.523 62.300 0.094 0.000 1.059 20 V CB 2.219 34.062 31.823 0.034 0.000 1.079 20 V HN 0.560 nan 8.190 nan 0.000 0.446 21 R N 0.923 121.437 120.500 0.023 0.000 2.740 21 R HA 0.797 5.068 4.340 -0.114 0.000 0.282 21 R C -0.861 175.408 176.300 -0.052 0.000 0.969 21 R CA -0.680 55.410 56.100 -0.017 0.000 0.918 21 R CB 2.144 32.441 30.300 -0.005 0.000 1.175 21 R HN 0.955 nan 8.270 nan 0.000 0.464 22 I N -1.236 119.272 120.570 -0.102 0.000 2.562 22 I HA 0.929 5.030 4.170 -0.114 0.000 0.301 22 I C -0.007 176.063 176.117 -0.078 0.000 1.003 22 I CA -0.554 60.676 61.300 -0.117 0.000 1.127 22 I CB 2.283 40.147 38.000 -0.228 0.000 1.304 22 I HN 0.679 nan 8.210 nan 0.000 0.446 23 G N 3.432 112.115 108.800 -0.195 0.000 2.490 23 G HA2 0.604 4.496 3.960 -0.114 0.000 0.308 23 G HA3 0.604 4.496 3.960 -0.114 0.000 0.308 23 G C -2.028 172.517 174.900 -0.593 0.000 1.286 23 G CA -0.677 44.224 45.100 -0.330 0.000 0.825 23 G HN 0.502 nan 8.290 nan 0.000 0.479 24 F N -0.061 119.771 119.950 -0.197 0.000 2.563 24 F HA 0.847 5.309 4.527 -0.108 0.000 0.316 24 F C 0.472 176.191 175.800 -0.134 0.000 1.076 24 F CA -0.871 57.001 58.000 -0.213 0.000 0.921 24 F CB 2.671 41.487 39.000 -0.305 0.000 1.209 24 F HN 0.450 nan 8.300 nan 0.000 0.462 25 S N 0.933 116.684 115.700 0.085 0.000 2.541 25 S HA 0.930 5.331 4.470 -0.114 0.000 0.280 25 S C -1.456 173.103 174.600 -0.069 0.000 1.112 25 S CA -0.410 57.790 58.200 -0.000 0.000 0.925 25 S CB 1.503 64.692 63.200 -0.018 0.000 1.067 25 S HN 0.957 nan 8.310 nan 0.000 0.479 26 A N 2.149 124.894 122.820 -0.126 0.000 2.547 26 A HA 0.852 5.104 4.320 -0.114 0.000 0.297 26 A C -0.463 176.976 177.584 -0.242 0.000 1.056 26 A CA -0.609 51.243 52.037 -0.309 0.000 0.688 26 A CB 1.472 20.184 19.000 -0.481 0.000 1.282 26 A HN 0.971 nan 8.150 nan 0.000 0.400 27 T N -1.255 113.138 114.554 -0.268 0.000 2.865 27 T HA 0.911 5.192 4.350 -0.114 0.000 0.294 27 T C -0.103 174.592 174.700 -0.009 0.000 1.119 27 T CA -0.049 61.993 62.100 -0.097 0.000 1.007 27 T CB 1.619 70.457 68.868 -0.050 0.000 1.225 27 T HN 1.798 nan 8.240 nan 0.000 0.515 28 T N -2.359 112.238 114.554 0.072 0.000 2.887 28 T HA 0.887 5.169 4.350 -0.114 0.000 0.292 28 T C 0.318 175.078 174.700 0.101 0.000 1.087 28 T CA -0.166 62.023 62.100 0.149 0.000 1.009 28 T CB 1.619 70.619 68.868 0.219 0.000 1.203 28 T HN 1.186 nan 8.240 nan 0.000 0.518 29 G N -0.263 108.609 108.800 0.120 0.000 3.418 29 G HA2 0.580 4.471 3.960 -0.114 0.000 0.179 29 G HA3 0.580 4.471 3.960 -0.114 0.000 0.179 29 G C 1.161 176.129 174.900 0.114 0.000 1.212 29 G CA 0.097 45.248 45.100 0.085 0.000 0.935 29 G HN 1.060 nan 8.290 nan 0.000 0.716 30 A N -0.410 122.462 122.820 0.087 0.000 1.969 30 A HA 0.263 4.514 4.320 -0.114 0.000 0.218 30 A C 1.118 178.785 177.584 0.138 0.000 1.169 30 A CA 1.430 53.525 52.037 0.096 0.000 0.635 30 A CB -0.320 18.712 19.000 0.053 0.000 0.810 30 A HN 0.496 nan 8.150 nan 0.000 0.445 31 E N -2.114 118.145 120.200 0.097 0.000 2.259 31 E HA 0.628 4.909 4.350 -0.114 0.000 0.257 31 E C -0.811 175.867 176.600 0.131 0.000 0.998 31 E CA -0.619 55.788 56.400 0.010 0.000 0.866 31 E CB 1.361 31.007 29.700 -0.090 0.000 1.220 31 E HN 0.446 nan 8.360 nan 0.000 0.415 32 F N -1.572 118.386 119.950 0.013 0.000 2.877 32 F HA 0.849 5.307 4.527 -0.115 0.000 0.319 32 F C -1.576 174.212 175.800 -0.020 0.000 1.174 32 F CA -1.036 56.977 58.000 0.022 0.000 0.903 32 F CB 0.901 39.913 39.000 0.019 0.000 1.357 32 F HN 0.541 nan 8.300 nan 0.000 0.472 33 A N 0.480 123.459 122.820 0.266 0.000 2.569 33 A HA 0.804 5.055 4.320 -0.114 0.000 0.292 33 A C -1.771 175.726 177.584 -0.146 0.000 1.032 33 A CA -0.508 51.516 52.037 -0.022 0.000 0.669 33 A CB 0.486 19.324 19.000 -0.271 0.000 1.290 33 A HN 2.143 nan 8.150 nan 0.000 0.422 34 A N 0.812 123.531 122.820 -0.169 0.000 2.331 34 A HA 0.686 4.937 4.320 -0.114 0.000 0.283 34 A C -0.519 176.885 177.584 -0.301 0.000 1.142 34 A CA -0.082 51.884 52.037 -0.118 0.000 0.812 34 A CB -0.166 18.810 19.000 -0.039 0.000 1.074 34 A HN 0.927 nan 8.150 nan 0.000 0.497 35 H N 0.970 120.037 119.070 -0.005 0.000 2.589 35 H HA 0.529 5.017 4.556 -0.114 0.000 0.335 35 H C -0.354 174.942 175.328 -0.052 0.000 1.019 35 H CA -0.372 55.652 56.048 -0.040 0.000 1.213 35 H CB 1.304 31.039 29.762 -0.045 0.000 1.472 35 H HN 0.809 nan 8.280 nan 0.000 0.508 36 E N 1.518 121.734 120.200 0.026 0.000 2.383 36 E HA 0.637 4.918 4.350 -0.114 0.000 0.275 36 E C -1.561 175.011 176.600 -0.047 0.000 0.918 36 E CA -1.139 55.272 56.400 0.018 0.000 0.764 36 E CB 2.178 31.939 29.700 0.101 0.000 1.252 36 E HN 0.218 nan 8.360 nan 0.000 0.449 37 V N 2.014 121.896 119.914 -0.053 0.000 2.495 37 V HA 0.227 4.278 4.120 -0.114 0.000 0.298 37 V C 0.218 176.408 176.094 0.159 0.000 1.031 37 V CA -0.488 61.723 62.300 -0.148 0.000 0.871 37 V CB 1.308 32.815 31.823 -0.526 0.000 0.988 37 V HN 0.806 nan 8.190 nan 0.000 0.432 38 H N 1.985 121.003 119.070 -0.088 0.000 2.639 38 H HA 0.266 4.753 4.556 -0.115 0.000 0.267 38 H C 0.642 175.994 175.328 0.039 0.000 0.958 38 H CA 0.532 56.570 56.048 -0.016 0.000 1.221 38 H CB 1.187 30.943 29.762 -0.011 0.000 1.446 38 H HN 0.696 nan 8.280 nan 0.000 0.512 39 S N -0.749 115.065 115.700 0.190 0.000 2.578 39 S HA 0.313 4.714 4.470 -0.114 0.000 0.272 39 S C -2.302 172.506 174.600 0.347 0.000 1.145 39 S CA -1.031 57.304 58.200 0.226 0.000 0.835 39 S CB 2.477 65.789 63.200 0.187 0.000 1.104 39 S HN 0.271 nan 8.310 nan 0.000 0.458 40 W N 2.130 123.517 121.300 0.144 0.000 3.624 40 W HA 0.695 5.288 4.660 -0.113 0.000 0.312 40 W C -1.382 175.231 176.519 0.158 0.000 1.203 40 W CA -0.133 57.333 57.345 0.201 0.000 1.225 40 W CB 1.619 31.251 29.460 0.287 0.000 1.321 40 W HN 1.398 nan 8.180 nan 0.000 0.506 41 S N 5.471 121.354 115.700 0.305 0.000 2.549 41 S HA 0.890 5.291 4.470 -0.114 0.000 0.280 41 S C -1.857 172.757 174.600 0.024 0.000 1.109 41 S CA -0.480 57.744 58.200 0.041 0.000 0.905 41 S CB 2.257 65.549 63.200 0.154 0.000 1.081 41 S HN 0.658 nan 8.310 nan 0.000 0.477 42 F N 1.628 121.315 119.950 -0.437 0.000 2.608 42 F HA 0.691 5.138 4.527 -0.132 0.000 0.309 42 F C -1.695 173.751 175.800 -0.590 0.000 1.103 42 F CA -0.327 57.464 58.000 -0.348 0.000 0.954 42 F CB 1.817 40.569 39.000 -0.413 0.000 1.267 42 F HN 0.910 nan 8.300 nan 0.000 0.444 43 H N 2.119 120.649 119.070 -0.901 0.000 2.877 43 H HA 0.584 5.067 4.556 -0.120 0.000 0.347 43 H C -1.224 173.580 175.328 -0.874 0.000 1.042 43 H CA -0.810 54.874 56.048 -0.606 0.000 1.276 43 H CB 2.053 31.640 29.762 -0.292 0.000 1.681 43 H HN 0.556 nan 8.280 nan 0.000 0.521 44 S N 2.379 117.811 115.700 -0.447 0.000 2.548 44 S HA 0.475 4.877 4.470 -0.114 0.000 0.286 44 S C -1.461 173.084 174.600 -0.092 0.000 1.098 44 S CA -0.696 57.345 58.200 -0.266 0.000 0.930 44 S CB 1.550 64.735 63.200 -0.024 0.000 1.070 44 S HN 0.675 nan 8.310 nan 0.000 0.480 45 Q N 3.473 123.229 119.800 -0.073 0.000 2.269 45 Q HA 0.487 4.758 4.340 -0.114 0.000 0.263 45 Q C -2.165 173.806 176.000 -0.049 0.000 0.983 45 Q CA -0.727 55.047 55.803 -0.049 0.000 0.777 45 Q CB 1.475 30.184 28.738 -0.048 0.000 1.273 45 Q HN 0.598 nan 8.270 nan 0.000 0.440 46 L N 4.136 125.329 121.223 -0.050 0.000 2.280 46 L HA 0.683 4.954 4.340 -0.114 0.000 0.287 46 L C 0.674 177.517 176.870 -0.045 0.000 1.023 46 L CA 1.286 56.089 54.840 -0.061 0.000 0.819 46 L CB 1.172 43.173 42.059 -0.097 0.000 1.212 46 L HN 0.872 nan 8.230 nan 0.000 0.420 47 G N 1.919 110.696 108.800 -0.039 0.000 2.175 47 G HA2 0.065 3.957 3.960 -0.114 0.000 0.244 47 G HA3 0.065 3.957 3.960 -0.114 0.000 0.244 47 G C 0.177 175.063 174.900 -0.024 0.000 0.982 47 G CA 0.515 45.597 45.100 -0.029 0.000 0.641 47 G HN 1.844 nan 8.290 nan 0.000 0.527 48 H N 0.000 119.054 119.070 -0.027 0.000 2.539 48 H HA 0.000 4.487 4.556 -0.114 0.000 0.296 48 H CA 0.000 nan 56.048 nan 0.000 1.023 48 H CB 0.000 nan 29.762 nan 0.000 1.292 48 H HN 0.000 nan 8.280 nan 0.000 0.496