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 3iyl_1_M DATA FIRST_RESID 2 DATA SEQUENCE GNVQTSVNTY NITGDGNSFT PTSDMTSTAA PAIDLKPGVL N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.907 174.900 0.012 0.000 0.946 2 G CA 0.000 45.106 45.100 0.011 0.000 0.502 3 N N 1.487 120.193 118.700 0.010 0.000 2.292 3 N HA 0.127 4.867 4.740 -0.000 0.000 0.258 3 N C 1.023 176.541 175.510 0.013 0.000 1.261 3 N CA 0.253 53.309 53.050 0.010 0.000 0.845 3 N CB 1.206 39.698 38.487 0.008 0.000 1.064 3 N HN 0.053 nan 8.380 nan 0.000 0.471 4 V N 1.748 121.670 119.914 0.013 0.000 2.752 4 V HA -0.115 4.005 4.120 -0.000 0.000 0.306 4 V C 1.302 177.404 176.094 0.013 0.000 1.099 4 V CA 0.608 62.917 62.300 0.015 0.000 1.240 4 V CB 0.839 32.670 31.823 0.013 0.000 0.887 4 V HN 0.637 nan 8.190 nan 0.000 0.499 5 Q N 2.400 122.209 119.800 0.015 0.000 2.263 5 Q HA 0.184 4.524 4.340 -0.000 0.000 0.218 5 Q C 1.551 177.556 176.000 0.008 0.000 0.992 5 Q CA 1.322 57.132 55.803 0.012 0.000 0.844 5 Q CB 0.670 29.416 28.738 0.015 0.000 1.126 5 Q HN 1.186 nan 8.270 nan 0.000 0.547 6 T N -3.262 111.296 114.554 0.008 0.000 5.584 6 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 6 T C 0.883 175.578 174.700 -0.009 0.000 2.208 6 T CA 1.133 63.234 62.100 0.002 0.000 3.785 6 T CB -1.634 67.234 68.868 0.000 0.000 0.423 6 T HN 0.335 nan 8.240 nan 0.000 0.394 7 S N -0.632 115.061 115.700 -0.011 0.000 2.692 7 S HA 0.263 4.733 4.470 -0.000 0.000 0.269 7 S C 1.612 176.198 174.600 -0.024 0.000 1.080 7 S CA 0.793 58.980 58.200 -0.023 0.000 1.058 7 S CB 0.514 63.702 63.200 -0.020 0.000 0.982 7 S HN 0.445 nan 8.310 nan 0.000 0.534 8 V N 2.372 122.279 119.914 -0.013 0.000 2.252 8 V HA -0.182 3.938 4.120 -0.000 0.000 0.255 8 V C 1.083 177.168 176.094 -0.015 0.000 1.071 8 V CA 2.074 64.368 62.300 -0.009 0.000 1.050 8 V CB -1.770 30.053 31.823 -0.000 0.000 0.654 8 V HN 0.715 nan 8.190 nan 0.000 0.448 9 N N -0.744 117.947 118.700 -0.015 0.000 2.258 9 N HA 0.431 5.171 4.740 -0.000 0.000 0.299 9 N C 0.728 176.192 175.510 -0.077 0.000 1.047 9 N CA 0.098 53.134 53.050 -0.024 0.000 0.814 9 N CB 1.281 39.778 38.487 0.016 0.000 1.413 9 N HN 0.405 nan 8.380 nan 0.000 0.478 10 T N -1.790 112.650 114.554 -0.190 0.000 3.003 10 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 10 T C -0.213 174.106 174.700 -0.635 0.000 1.153 10 T CA 1.378 63.219 62.100 -0.432 0.000 1.089 10 T CB -0.905 67.587 68.868 -0.628 0.000 0.838 10 T HN 0.630 nan 8.240 nan 0.000 0.562 11 Y N 0.162 120.466 120.300 0.007 0.000 2.457 11 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 11 Y C -0.099 175.806 175.900 0.009 0.000 0.994 11 Y CA -2.379 55.726 58.100 0.008 0.000 1.031 11 Y CB 1.329 39.795 38.460 0.010 0.000 1.246 11 Y HN -0.098 nan 8.280 nan 0.000 0.449 12 N N 1.706 120.520 118.700 0.190 0.000 2.515 12 N HA 0.345 5.085 4.740 -0.000 0.000 0.279 12 N C 0.831 176.401 175.510 0.099 0.000 1.164 12 N CA -0.186 52.928 53.050 0.106 0.000 0.982 12 N CB 0.975 39.507 38.487 0.075 0.000 1.170 12 N HN 0.828 nan 8.380 nan 0.000 0.474 13 I N 0.418 121.028 120.570 0.066 0.000 2.296 13 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 13 I C 1.516 177.654 176.117 0.036 0.000 1.087 13 I CA 1.055 62.384 61.300 0.048 0.000 1.393 13 I CB -0.098 37.924 38.000 0.037 0.000 1.093 13 I HN 0.704 nan 8.210 nan 0.000 0.421 14 T N -0.886 113.688 114.554 0.032 0.000 3.215 14 T HA 0.140 4.490 4.350 -0.000 0.000 0.254 14 T C 1.091 175.808 174.700 0.029 0.000 1.149 14 T CA 0.154 62.269 62.100 0.025 0.000 1.042 14 T CB -1.211 67.669 68.868 0.020 0.000 0.966 14 T HN 0.362 nan 8.240 nan 0.000 0.534 15 G N 0.980 109.805 108.800 0.042 0.000 2.760 15 G HA2 0.111 4.071 3.960 -0.000 0.000 0.236 15 G HA3 0.111 4.071 3.960 -0.000 0.000 0.236 15 G C -0.254 174.668 174.900 0.037 0.000 1.243 15 G CA -0.491 44.639 45.100 0.049 0.000 0.850 15 G HN 0.373 nan 8.290 nan 0.000 0.595 16 D N 0.134 120.557 120.400 0.038 0.000 2.458 16 D HA 0.273 4.913 4.640 -0.000 0.000 0.243 16 D C 1.457 177.771 176.300 0.023 0.000 1.146 16 D CA 1.350 55.367 54.000 0.028 0.000 0.877 16 D CB 0.514 41.332 40.800 0.029 0.000 1.176 16 D HN 0.920 nan 8.370 nan 0.000 0.461 17 G N 3.687 112.496 108.800 0.015 0.000 2.390 17 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.299 17 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.299 17 G C 0.597 175.495 174.900 -0.005 0.000 1.002 17 G CA 0.067 45.172 45.100 0.007 0.000 0.979 17 G HN 0.585 nan 8.290 nan 0.000 0.513 18 N N -0.056 118.641 118.700 -0.005 0.000 2.322 18 N HA 0.614 5.354 4.740 -0.000 0.000 0.270 18 N C 0.507 176.011 175.510 -0.010 0.000 1.286 18 N CA 0.715 53.750 53.050 -0.025 0.000 0.948 18 N CB 1.051 39.529 38.487 -0.015 0.000 1.164 18 N HN 0.969 nan 8.380 nan 0.000 0.551 19 S N -0.485 115.211 115.700 -0.007 0.000 2.428 19 S HA 0.186 4.656 4.470 -0.000 0.000 0.269 19 S C -1.023 173.593 174.600 0.026 0.000 1.026 19 S CA -0.899 57.310 58.200 0.016 0.000 1.019 19 S CB -0.740 62.450 63.200 -0.017 0.000 1.191 19 S HN 0.409 nan 8.310 nan 0.000 0.429 20 F N 3.538 123.469 119.950 -0.032 0.000 2.504 20 F HA 0.620 5.147 4.527 -0.000 0.000 0.369 20 F C 0.542 176.328 175.800 -0.024 0.000 1.082 20 F CA 0.910 58.893 58.000 -0.028 0.000 1.216 20 F CB 1.039 40.026 39.000 -0.022 0.000 1.108 20 F HN 0.824 nan 8.300 nan 0.000 0.554 21 T N 7.214 121.305 114.554 -0.772 0.000 3.706 21 T HA 0.297 4.647 4.350 -0.000 0.000 0.292 21 T C -2.789 171.626 174.700 -0.475 0.000 0.693 21 T CA -1.074 60.743 62.100 -0.471 0.000 1.126 21 T CB -0.272 68.480 68.868 -0.193 0.000 1.043 21 T HN 0.442 nan 8.240 nan 0.000 0.501 22 P HA 0.399 nan 4.420 nan 0.000 0.269 22 P C -0.624 176.578 177.300 -0.163 0.000 1.209 22 P CA -0.028 62.891 63.100 -0.303 0.000 0.776 22 P CB 0.810 32.397 31.700 -0.189 0.000 0.876 23 T N -0.751 113.731 114.554 -0.120 0.000 2.879 23 T HA 0.281 4.631 4.350 -0.000 0.000 0.290 23 T C 1.142 175.810 174.700 -0.054 0.000 0.993 23 T CA -0.134 61.920 62.100 -0.077 0.000 0.975 23 T CB 0.435 69.259 68.868 -0.074 0.000 0.981 23 T HN 0.341 nan 8.240 nan 0.000 0.439 24 S N 2.865 118.543 115.700 -0.037 0.000 2.462 24 S HA -0.158 4.312 4.470 -0.000 0.000 0.243 24 S C 1.349 175.935 174.600 -0.024 0.000 1.003 24 S CA 1.723 59.908 58.200 -0.025 0.000 0.970 24 S CB -0.512 62.678 63.200 -0.017 0.000 0.762 24 S HN 0.850 nan 8.310 nan 0.000 0.510 25 D N 0.208 120.590 120.400 -0.029 0.000 2.224 25 D HA 0.063 4.703 4.640 -0.000 0.000 0.205 25 D C 1.380 177.665 176.300 -0.026 0.000 0.965 25 D CA 0.839 54.824 54.000 -0.025 0.000 0.852 25 D CB 0.001 40.785 40.800 -0.027 0.000 0.947 25 D HN 0.426 nan 8.370 nan 0.000 0.494 26 M N 0.082 119.662 119.600 -0.033 0.000 2.589 26 M HA 0.245 4.725 4.480 -0.000 0.000 0.344 26 M C -0.321 175.963 176.300 -0.026 0.000 1.168 26 M CA 0.049 55.331 55.300 -0.030 0.000 0.956 26 M CB 0.019 32.596 32.600 -0.038 0.000 1.370 26 M HN -0.348 nan 8.290 nan 0.000 0.518 27 T N 2.096 116.637 114.554 -0.022 0.000 2.362 27 T HA -0.115 4.235 4.350 -0.000 0.000 0.205 27 T C 0.323 175.017 174.700 -0.011 0.000 1.130 27 T CA 1.086 63.178 62.100 -0.014 0.000 3.526 27 T CB -0.995 67.868 68.868 -0.008 0.000 0.713 27 T HN 0.754 nan 8.240 nan 0.000 0.265 28 S N 3.901 119.595 115.700 -0.011 0.000 2.626 28 S HA 0.376 4.846 4.470 -0.000 0.000 0.303 28 S C 0.550 175.151 174.600 0.002 0.000 1.256 28 S CA -0.044 58.153 58.200 -0.005 0.000 1.069 28 S CB 0.275 63.476 63.200 0.002 0.000 0.807 28 S HN 1.123 nan 8.310 nan 0.000 0.500 29 T N -0.960 113.595 114.554 0.002 0.000 0.000 29 T HA 0.747 5.097 4.350 -0.000 0.000 0.000 29 T C -0.481 nan 174.700 nan 0.000 0.000 29 T CA -0.350 61.752 62.100 0.005 0.000 0.000 29 T CB 0.530 69.400 68.868 0.003 0.000 0.000 29 T HN 2.059 nan 8.240 nan 0.000 0.000 30 A N 0.266 123.091 122.820 0.008 0.000 0.000 30 A HA 0.914 5.234 4.320 -0.000 0.000 0.000 30 A C -1.239 176.349 177.584 0.006 0.000 0.000 30 A CA -0.247 51.795 52.037 0.008 0.000 0.000 30 A CB -0.292 18.713 19.000 0.010 0.000 0.000 30 A HN 2.312 nan 8.150 nan 0.000 0.000 31 A N 1.047 123.871 122.820 0.007 0.000 2.664 31 A HA 0.675 4.995 4.320 -0.000 0.000 0.338 31 A C -1.313 176.274 177.584 0.005 0.000 1.280 31 A CA -0.547 51.493 52.037 0.005 0.000 0.809 31 A CB -0.126 18.877 19.000 0.005 0.000 1.114 31 A HN 0.594 nan 8.150 nan 0.000 0.479 32 P HA 0.151 nan 4.420 nan 0.000 0.215 32 P C 0.926 178.229 177.300 0.004 0.000 1.144 32 P CA 0.974 64.077 63.100 0.005 0.000 0.874 32 P CB 0.249 31.952 31.700 0.005 0.000 0.796 33 A N 0.884 123.706 122.820 0.004 0.000 2.426 33 A HA 0.196 4.516 4.320 -0.000 0.000 0.247 33 A C 0.892 178.478 177.584 0.003 0.000 1.389 33 A CA -0.302 51.737 52.037 0.003 0.000 1.129 33 A CB -1.781 17.221 19.000 0.003 0.000 0.928 33 A HN 0.192 nan 8.150 nan 0.000 0.557 34 I N 0.906 121.478 120.570 0.003 0.000 2.668 34 I HA -0.039 4.131 4.170 -0.000 0.000 0.285 34 I C 0.283 176.401 176.117 0.002 0.000 1.168 34 I CA 0.071 61.372 61.300 0.003 0.000 1.424 34 I CB 0.409 38.411 38.000 0.003 0.000 1.377 34 I HN 0.297 nan 8.210 nan 0.000 0.560 35 D N 7.440 127.842 120.400 0.002 0.000 2.348 35 D HA 0.205 4.845 4.640 -0.000 0.000 0.253 35 D C 0.307 176.609 176.300 0.002 0.000 1.161 35 D CA 0.097 54.098 54.000 0.002 0.000 0.876 35 D CB 1.269 42.070 40.800 0.002 0.000 1.160 35 D HN 0.455 nan 8.370 nan 0.000 0.459 36 L N 2.677 123.901 121.223 0.002 0.000 3.174 36 L HA 0.156 4.496 4.340 -0.000 0.000 0.283 36 L C 0.871 177.742 176.870 0.002 0.000 1.187 36 L CA -0.334 54.507 54.840 0.002 0.000 1.018 36 L CB 0.299 42.359 42.059 0.002 0.000 1.433 36 L HN 0.128 nan 8.230 nan 0.000 0.593 37 K N 2.535 122.936 120.400 0.001 0.000 2.527 37 K HA -0.028 4.292 4.320 -0.000 0.000 0.278 37 K C -1.291 175.310 176.600 0.001 0.000 0.981 37 K CA -0.882 55.406 56.287 0.001 0.000 1.009 37 K CB 0.412 32.913 32.500 0.001 0.000 0.895 37 K HN -0.162 nan 8.250 nan 0.000 0.493 38 P HA -0.324 nan 4.420 nan 0.000 0.218 38 P C 1.263 178.564 177.300 0.001 0.000 1.132 38 P CA 2.263 65.364 63.100 0.001 0.000 0.968 38 P CB -0.100 31.600 31.700 0.001 0.000 0.783 39 G N -0.574 108.226 108.800 0.001 0.000 2.418 39 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 39 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 39 G C 1.740 176.641 174.900 0.001 0.000 1.158 39 G CA 1.377 46.478 45.100 0.001 0.000 0.771 39 G HN 0.295 nan 8.290 nan 0.000 0.545 40 V N 0.339 120.254 119.914 0.001 0.000 2.719 40 V HA 0.107 4.227 4.120 -0.000 0.000 0.252 40 V C 2.535 178.629 176.094 0.001 0.000 1.065 40 V CA 0.780 63.081 62.300 0.001 0.000 1.086 40 V CB -0.224 31.600 31.823 0.001 0.000 0.700 40 V HN 0.307 nan 8.190 nan 0.000 0.467 41 L N 0.438 121.662 121.223 0.001 0.000 2.418 41 L HA 0.165 4.505 4.340 -0.000 0.000 0.218 41 L C 0.979 177.850 176.870 0.001 0.000 1.125 41 L CA 0.867 55.708 54.840 0.001 0.000 0.835 41 L CB 0.123 42.183 42.059 0.001 0.000 0.953 41 L HN 0.868 nan 8.230 nan 0.000 0.454 42 N N 0.000 118.701 118.700 0.001 0.000 0.000 42 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 42 N CA 0.000 53.050 53.050 0.001 0.000 0.000 42 N CB 0.000 38.488 38.487 0.001 0.000 0.000 42 N HN 0.000 nan 8.380 nan 0.000 0.000