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 1ea4_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKRLTITLSE SVLENLEKMA REMGLSKSAM ISVALENYKK GQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 -0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2 K CB 0.000 32.500 32.500 0.000 0.000 1.064 3 K N 1.618 122.018 120.400 -0.001 0.000 2.382 3 K HA 0.250 4.570 4.320 0.000 0.000 0.275 3 K C 0.507 177.106 176.600 -0.002 0.000 1.009 3 K CA -0.181 56.105 56.287 -0.001 0.000 0.970 3 K CB 0.900 33.399 32.500 -0.001 0.000 0.934 3 K HN 0.312 nan 8.250 nan 0.000 0.479 4 R N 1.574 122.073 120.500 -0.002 0.000 2.668 4 R HA 0.713 5.053 4.340 0.000 0.000 0.279 4 R C -0.245 176.053 176.300 -0.004 0.000 0.976 4 R CA -0.910 55.188 56.100 -0.003 0.000 0.978 4 R CB 1.106 31.405 30.300 -0.003 0.000 1.133 4 R HN 0.628 nan 8.270 nan 0.000 0.484 5 L N -2.763 118.457 121.223 -0.005 0.000 2.724 5 L HA 0.562 4.902 4.340 0.000 0.000 0.258 5 L C -1.299 175.568 176.870 -0.006 0.000 0.967 5 L CA -0.883 53.954 54.840 -0.006 0.000 0.891 5 L CB 2.491 44.546 42.059 -0.007 0.000 1.456 5 L HN 0.394 nan 8.230 nan 0.000 0.416 6 T N 3.306 117.856 114.554 -0.007 0.000 2.807 6 T HA 0.769 5.119 4.350 0.000 0.000 0.279 6 T C -0.178 174.517 174.700 -0.009 0.000 0.993 6 T CA -0.354 61.742 62.100 -0.007 0.000 0.970 6 T CB 1.335 70.200 68.868 -0.006 0.000 0.950 6 T HN 0.698 nan 8.240 nan 0.000 0.441 7 I N -0.229 120.335 120.570 -0.010 0.000 3.436 7 I HA 0.868 5.038 4.170 0.000 0.000 0.300 7 I C -0.874 175.236 176.117 -0.011 0.000 1.131 7 I CA -0.954 60.339 61.300 -0.012 0.000 1.001 7 I CB 2.510 40.501 38.000 -0.015 0.000 1.305 7 I HN 0.391 nan 8.210 nan 0.000 0.494 8 T N 3.273 117.819 114.554 -0.013 0.000 2.879 8 T HA 0.676 5.026 4.350 0.000 0.000 0.290 8 T C -0.583 174.109 174.700 -0.014 0.000 0.993 8 T CA -0.456 61.637 62.100 -0.012 0.000 0.975 8 T CB 1.482 70.344 68.868 -0.011 0.000 0.981 8 T HN 0.439 nan 8.240 nan 0.000 0.439 9 L N 1.920 123.136 121.223 -0.012 0.000 2.388 9 L HA 0.641 4.981 4.340 0.000 0.000 0.264 9 L C 0.520 177.384 176.870 -0.010 0.000 0.998 9 L CA -1.311 53.521 54.840 -0.013 0.000 0.817 9 L CB 2.238 44.289 42.059 -0.013 0.000 1.338 9 L HN 0.743 nan 8.230 nan 0.000 0.414 10 S N -0.746 114.948 115.700 -0.010 0.000 2.533 10 S HA 0.009 4.479 4.470 0.000 0.000 0.282 10 S C 0.948 175.544 174.600 -0.006 0.000 1.304 10 S CA -0.197 57.998 58.200 -0.007 0.000 1.063 10 S CB 1.192 64.387 63.200 -0.007 0.000 0.881 10 S HN 0.856 nan 8.310 nan 0.000 0.493 11 E N 2.788 122.985 120.200 -0.005 0.000 2.108 11 E HA -0.297 4.053 4.350 0.000 0.000 0.203 11 E C 1.935 178.533 176.600 -0.003 0.000 1.022 11 E CA 1.794 58.192 56.400 -0.004 0.000 0.823 11 E CB -0.547 29.151 29.700 -0.003 0.000 0.744 11 E HN 0.780 nan 8.360 nan 0.000 0.456 12 S N -0.678 115.020 115.700 -0.003 0.000 2.359 12 S HA -0.180 4.290 4.470 0.000 0.000 0.222 12 S C 2.039 176.637 174.600 -0.003 0.000 1.038 12 S CA 1.717 59.916 58.200 -0.002 0.000 1.051 12 S CB -0.458 62.741 63.200 -0.002 0.000 0.944 12 S HN 0.297 nan 8.310 nan 0.000 0.433 13 V N 1.892 121.803 119.914 -0.004 0.000 2.255 13 V HA -0.153 3.967 4.120 0.000 0.000 0.247 13 V C 2.463 178.554 176.094 -0.005 0.000 1.051 13 V CA 2.004 64.301 62.300 -0.006 0.000 1.018 13 V CB -0.824 30.993 31.823 -0.010 0.000 0.641 13 V HN 0.488 nan 8.190 nan 0.000 0.445 14 L N 0.932 122.151 121.223 -0.006 0.000 1.971 14 L HA -0.258 4.082 4.340 0.000 0.000 0.215 14 L C 2.760 179.628 176.870 -0.003 0.000 1.072 14 L CA 2.680 57.517 54.840 -0.005 0.000 0.758 14 L CB -0.896 41.160 42.059 -0.005 0.000 0.889 14 L HN 0.669 nan 8.230 nan 0.000 0.433 15 E N -1.013 119.185 120.200 -0.002 0.000 2.049 15 E HA -0.332 4.018 4.350 0.000 0.000 0.198 15 E C 2.017 178.617 176.600 -0.000 0.000 1.007 15 E CA 1.574 57.973 56.400 -0.001 0.000 0.809 15 E CB -1.127 28.573 29.700 -0.001 0.000 0.749 15 E HN 0.666 nan 8.360 nan 0.000 0.450 16 N N 1.442 120.142 118.700 -0.000 0.000 2.061 16 N HA -0.219 4.521 4.740 0.000 0.000 0.193 16 N C 2.018 177.529 175.510 0.001 0.000 1.030 16 N CA 1.692 54.742 53.050 0.001 0.000 0.856 16 N CB -0.288 38.200 38.487 0.002 0.000 1.023 16 N HN 0.275 nan 8.380 nan 0.000 0.424 17 L N 1.753 122.976 121.223 -0.000 0.000 1.944 17 L HA -0.176 4.164 4.340 0.000 0.000 0.218 17 L C 2.173 179.043 176.870 0.000 0.000 1.075 17 L CA 2.085 56.925 54.840 -0.001 0.000 0.767 17 L CB -1.347 40.710 42.059 -0.003 0.000 0.890 17 L HN 0.215 nan 8.230 nan 0.000 0.434 18 E N -0.225 119.975 120.200 -0.001 0.000 2.136 18 E HA -0.335 4.016 4.350 0.000 0.000 0.202 18 E C 2.144 178.745 176.600 0.001 0.000 1.019 18 E CA 2.025 58.425 56.400 -0.000 0.000 0.819 18 E CB -0.375 29.325 29.700 -0.001 0.000 0.739 18 E HN 0.510 nan 8.360 nan 0.000 0.458 19 K N 0.725 121.126 120.400 0.001 0.000 1.971 19 K HA -0.241 4.079 4.320 0.000 0.000 0.221 19 K C 2.212 178.814 176.600 0.003 0.000 1.050 19 K CA 2.125 58.414 56.287 0.002 0.000 0.967 19 K CB -0.206 32.295 32.500 0.002 0.000 0.733 19 K HN 0.072 nan 8.250 nan 0.000 0.445 20 M N 0.581 120.183 119.600 0.004 0.000 2.113 20 M HA -0.274 4.206 4.480 0.000 0.000 0.255 20 M C 2.448 178.750 176.300 0.004 0.000 1.073 20 M CA 2.119 57.422 55.300 0.005 0.000 1.091 20 M CB -0.692 31.912 32.600 0.006 0.000 1.309 20 M HN 0.385 nan 8.290 nan 0.000 0.407 21 A N 0.391 123.213 122.820 0.004 0.000 1.859 21 A HA -0.251 4.069 4.320 0.000 0.000 0.217 21 A C 2.215 179.801 177.584 0.003 0.000 1.198 21 A CA 2.332 54.371 52.037 0.003 0.000 0.629 21 A CB -1.001 18.000 19.000 0.002 0.000 0.830 21 A HN 0.530 nan 8.150 nan 0.000 0.446 22 R N -0.240 120.262 120.500 0.002 0.000 2.113 22 R HA -0.277 4.063 4.340 0.000 0.000 0.244 22 R C 2.198 178.500 176.300 0.002 0.000 1.142 22 R CA 2.367 58.468 56.100 0.002 0.000 0.953 22 R CB -0.345 29.956 30.300 0.002 0.000 0.860 22 R HN 0.616 nan 8.270 nan 0.000 0.438 23 E N 0.624 120.825 120.200 0.003 0.000 2.051 23 E HA -0.168 4.182 4.350 0.000 0.000 0.192 23 E C 1.681 178.283 176.600 0.003 0.000 0.991 23 E CA 1.888 58.290 56.400 0.003 0.000 0.799 23 E CB -0.185 29.518 29.700 0.004 0.000 0.748 23 E HN 0.425 nan 8.360 nan 0.000 0.449 24 M N -0.227 119.375 119.600 0.004 0.000 2.628 24 M HA 0.184 4.664 4.480 0.000 0.000 0.232 24 M C 0.877 177.179 176.300 0.004 0.000 1.128 24 M CA 0.652 55.955 55.300 0.004 0.000 1.040 24 M CB -0.009 32.595 32.600 0.006 0.000 1.608 24 M HN 0.345 nan 8.290 nan 0.000 0.507 25 G N 2.384 111.186 108.800 0.003 0.000 2.366 25 G HA2 -0.241 3.719 3.960 0.000 0.000 0.299 25 G HA3 -0.241 3.719 3.960 0.000 0.000 0.299 25 G C -0.380 174.522 174.900 0.003 0.000 1.020 25 G CA 0.179 45.281 45.100 0.003 0.000 1.026 25 G HN 0.469 nan 8.290 nan 0.000 0.512 26 L N -0.092 121.133 121.223 0.003 0.000 2.354 26 L HA 0.663 5.003 4.340 0.000 0.000 0.264 26 L C 1.053 177.925 176.870 0.002 0.000 1.008 26 L CA -0.800 54.042 54.840 0.003 0.000 0.819 26 L CB 2.057 44.118 42.059 0.004 0.000 1.339 26 L HN 0.336 nan 8.230 nan 0.000 0.420 27 S N -0.007 115.694 115.700 0.002 0.000 2.596 27 S HA 0.187 4.657 4.470 0.000 0.000 0.260 27 S C 0.743 175.344 174.600 0.001 0.000 1.336 27 S CA -0.564 57.636 58.200 0.001 0.000 0.993 27 S CB 1.152 64.353 63.200 0.001 0.000 0.923 27 S HN 0.625 nan 8.310 nan 0.000 0.567 28 K N 0.654 121.054 120.400 -0.000 0.000 2.057 28 K HA -0.073 4.247 4.320 0.000 0.000 0.207 28 K C 2.513 179.112 176.600 -0.001 0.000 1.049 28 K CA 1.497 57.783 56.287 -0.001 0.000 0.931 28 K CB -0.434 32.065 32.500 -0.002 0.000 0.714 28 K HN 0.594 nan 8.250 nan 0.000 0.440 29 S N 0.878 116.577 115.700 -0.001 0.000 2.359 29 S HA -0.207 4.263 4.470 0.000 0.000 0.224 29 S C 2.081 176.681 174.600 0.000 0.000 1.035 29 S CA 1.390 59.589 58.200 -0.002 0.000 1.018 29 S CB -0.297 62.902 63.200 -0.001 0.000 0.876 29 S HN 0.452 nan 8.310 nan 0.000 0.448 30 A N 1.698 124.519 122.820 0.001 0.000 1.858 30 A HA -0.147 4.173 4.320 0.000 0.000 0.216 30 A C 2.128 179.715 177.584 0.005 0.000 1.190 30 A CA 2.055 54.094 52.037 0.003 0.000 0.617 30 A CB -0.802 18.200 19.000 0.003 0.000 0.827 30 A HN 0.436 nan 8.150 nan 0.000 0.443 31 M N 0.350 119.953 119.600 0.004 0.000 2.089 31 M HA -0.189 4.291 4.480 0.000 0.000 0.257 31 M C 1.845 178.149 176.300 0.006 0.000 1.071 31 M CA 1.793 57.096 55.300 0.005 0.000 1.096 31 M CB -0.791 31.811 32.600 0.004 0.000 1.330 31 M HN 0.434 nan 8.290 nan 0.000 0.403 32 I N -0.984 119.587 120.570 0.002 0.000 2.127 32 I HA -0.359 3.811 4.170 0.000 0.000 0.241 32 I C 2.246 178.365 176.117 0.003 0.000 1.075 32 I CA 1.679 62.978 61.300 -0.001 0.000 1.334 32 I CB -0.705 37.291 38.000 -0.007 0.000 1.040 32 I HN 0.315 nan 8.210 nan 0.000 0.405 33 S N 0.323 116.025 115.700 0.004 0.000 2.372 33 S HA -0.200 4.270 4.470 0.000 0.000 0.227 33 S C 2.029 176.638 174.600 0.015 0.000 1.044 33 S CA 1.545 59.749 58.200 0.008 0.000 1.050 33 S CB -0.456 62.748 63.200 0.007 0.000 0.901 33 S HN 0.227 nan 8.310 nan 0.000 0.447 34 V N 1.898 121.822 119.914 0.016 0.000 2.214 34 V HA -0.271 3.849 4.120 0.000 0.000 0.245 34 V C 2.665 178.779 176.094 0.033 0.000 1.047 34 V CA 1.929 64.242 62.300 0.021 0.000 0.998 34 V CB -1.361 30.473 31.823 0.018 0.000 0.633 34 V HN 0.568 nan 8.190 nan 0.000 0.446 35 A N -0.363 122.477 122.820 0.032 0.000 1.896 35 A HA -0.283 4.037 4.320 0.000 0.000 0.220 35 A C 2.197 179.825 177.584 0.074 0.000 1.206 35 A CA 2.579 54.646 52.037 0.050 0.000 0.647 35 A CB -0.812 18.206 19.000 0.030 0.000 0.828 35 A HN 0.523 nan 8.150 nan 0.000 0.455 36 L N -0.901 120.348 121.223 0.043 0.000 1.970 36 L HA -0.236 4.104 4.340 0.000 0.000 0.212 36 L C 2.815 179.737 176.870 0.087 0.000 1.071 36 L CA 1.781 56.650 54.840 0.049 0.000 0.751 36 L CB -0.747 41.321 42.059 0.015 0.000 0.889 36 L HN 0.381 nan 8.230 nan 0.000 0.432 37 E N 0.035 120.270 120.200 0.058 0.000 2.070 37 E HA -0.259 4.091 4.350 0.000 0.000 0.197 37 E C 1.929 178.567 176.600 0.064 0.000 1.004 37 E CA 1.305 57.737 56.400 0.053 0.000 0.805 37 E CB -0.667 29.052 29.700 0.033 0.000 0.744 37 E HN 0.474 nan 8.360 nan 0.000 0.451 38 N N 0.608 119.347 118.700 0.066 0.000 2.043 38 N HA -0.225 4.515 4.740 0.000 0.000 0.193 38 N C 1.971 177.528 175.510 0.078 0.000 1.037 38 N CA 1.297 54.382 53.050 0.058 0.000 0.851 38 N CB -0.507 38.013 38.487 0.055 0.000 1.027 38 N HN 0.183 nan 8.380 nan 0.000 0.422 39 Y N 2.280 122.580 120.300 -0.000 0.000 2.181 39 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 39 Y C 2.606 178.506 175.900 -0.000 0.000 1.179 39 Y CA 2.370 60.470 58.100 -0.000 0.000 1.179 39 Y CB -0.369 38.092 38.460 -0.000 0.000 0.973 39 Y HN 0.122 nan 8.280 nan 0.000 0.519 40 K N 1.355 121.855 120.400 0.166 0.000 2.228 40 K HA -0.283 4.037 4.320 0.000 0.000 0.205 40 K C 1.678 178.267 176.600 -0.019 0.000 1.045 40 K CA 2.169 58.506 56.287 0.085 0.000 0.931 40 K CB -0.388 32.153 32.500 0.070 0.000 0.727 40 K HN 0.578 nan 8.250 nan 0.000 0.458 41 K N -1.095 119.276 120.400 -0.048 0.000 2.404 41 K HA 0.086 4.406 4.320 0.000 0.000 0.194 41 K C 1.244 177.770 176.600 -0.124 0.000 1.023 41 K CA 0.337 56.583 56.287 -0.068 0.000 1.094 41 K CB 0.692 33.170 32.500 -0.038 0.000 0.841 41 K HN 0.164 nan 8.250 nan 0.000 0.523 42 G N 0.144 108.800 108.800 -0.240 0.000 2.529 42 G HA2 0.125 4.085 3.960 0.000 0.000 0.220 42 G HA3 0.125 4.085 3.960 0.000 0.000 0.220 42 G C -0.106 174.623 174.900 -0.284 0.000 1.976 42 G CA -0.052 44.885 45.100 -0.272 0.000 0.789 42 G HN 0.137 nan 8.290 nan 0.000 0.695 43 Q N 0.000 119.529 119.800 -0.452 0.000 2.315 43 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 43 Q CA 0.000 55.636 55.803 -0.278 0.000 1.022 43 Q CB 0.000 28.638 28.738 -0.167 0.000 1.108 43 Q HN 0.000 nan 8.270 nan 0.000 0.481