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 1kx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE HSQGTFTSDY SKYLDSRRAQ DFVQWLMNT 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 H HA 0.000 4.565 4.556 0.015 0.000 0.296 1 H C 0.000 175.338 175.328 0.017 0.000 0.993 1 H CA 0.000 56.057 56.048 0.014 0.000 1.023 1 H CB 0.000 29.769 29.762 0.011 0.000 1.292 2 S N 3.528 119.158 115.700 -0.117 0.000 2.543 2 S HA 0.444 4.745 4.470 -0.282 0.000 0.273 2 S C -1.720 172.834 174.600 -0.076 0.000 1.152 2 S CA -0.907 57.202 58.200 -0.151 0.000 0.910 2 S CB 2.293 65.459 63.200 -0.055 0.000 1.105 2 S HN 0.449 8.768 8.310 0.016 0.000 0.465 3 Q N 1.043 120.791 119.800 -0.086 0.000 2.416 3 Q HA 0.723 5.069 4.340 0.010 0.000 0.279 3 Q C -1.109 174.897 176.000 0.010 0.000 1.101 3 Q CA -1.578 54.212 55.803 -0.022 0.000 0.830 3 Q CB 2.128 30.848 28.738 -0.030 0.000 1.402 3 Q HN 0.865 9.060 8.270 -0.125 0.000 0.445 4 G N 0.589 109.413 108.800 0.041 0.000 2.842 4 G HA2 -0.188 3.795 3.960 0.038 0.000 0.242 4 G HA3 -0.188 3.812 3.960 0.067 0.000 0.242 4 G C -0.886 174.132 174.900 0.197 0.000 1.135 4 G CA -0.466 44.684 45.100 0.083 0.000 1.048 4 G HN 0.286 8.600 8.290 0.040 0.000 0.530 5 T N -1.763 112.939 114.554 0.246 0.000 2.836 5 T HA -0.199 4.269 4.350 0.196 0.000 0.343 5 T C -0.404 174.475 174.700 0.300 0.000 1.081 5 T CA -0.298 61.961 62.100 0.265 0.000 1.126 5 T CB 1.012 70.033 68.868 0.256 0.000 1.060 5 T HN -0.398 7.964 8.240 0.203 0.000 0.536 6 F N 1.270 121.247 119.950 0.044 0.000 2.367 6 F HA -0.044 4.493 4.527 0.016 0.000 0.298 6 F C 0.118 175.816 175.800 -0.170 0.000 1.094 6 F CA 0.918 58.903 58.000 -0.025 0.000 1.409 6 F CB 0.089 39.069 39.000 -0.033 0.000 1.064 6 F HN 0.071 8.552 8.300 0.302 0.000 0.528 7 T N 0.366 114.588 114.554 -0.554 0.000 2.898 7 T HA -0.251 3.551 4.350 -0.912 0.000 0.331 7 T C -0.499 173.493 174.700 -1.180 0.000 1.085 7 T CA 2.125 63.724 62.100 -0.836 0.000 1.129 7 T CB 0.337 68.892 68.868 -0.522 0.000 1.054 7 T HN -0.455 7.667 8.240 -0.197 0.000 0.540 8 S N 1.672 116.818 115.700 -0.923 0.000 3.323 8 S HA -0.281 3.860 4.470 -0.549 0.000 0.637 8 S C -0.928 173.285 174.600 -0.645 0.000 2.667 8 S CA 1.591 59.335 58.200 -0.760 0.000 2.852 8 S CB 0.104 62.825 63.200 -0.799 0.000 0.331 8 S HN 0.132 8.006 8.310 -0.727 0.000 1.796 9 D N 1.186 121.254 120.400 -0.554 0.000 2.413 9 D HA 0.017 4.451 4.640 -0.345 0.000 0.237 9 D C -1.177 175.068 176.300 -0.092 0.000 1.171 9 D CA 0.299 54.004 54.000 -0.490 0.000 0.839 9 D CB -0.148 40.038 40.800 -1.024 0.000 0.950 9 D HN 0.043 8.037 8.370 -0.627 0.000 0.499 10 Y N -0.329 119.904 120.300 -0.112 0.000 2.748 10 Y HA -0.314 4.322 4.550 0.142 0.000 0.352 10 Y C 0.433 176.378 175.900 0.075 0.000 1.274 10 Y CA 1.012 59.138 58.100 0.044 0.000 1.472 10 Y CB 0.021 38.487 38.460 0.011 0.000 1.350 10 Y HN -0.842 7.249 8.280 -0.128 0.112 0.672 11 S N 0.246 116.086 115.700 0.234 0.000 3.741 11 S HA -0.212 4.320 4.470 0.103 0.000 0.746 11 S C -0.004 174.685 174.600 0.148 0.000 0.477 11 S CA 0.439 58.730 58.200 0.151 0.000 1.449 11 S CB -0.601 62.686 63.200 0.145 0.000 0.863 11 S HN 0.275 8.685 8.310 0.166 0.000 1.075 12 K N 2.149 122.613 120.400 0.107 0.000 6.888 12 K HA -0.479 3.872 4.320 0.051 0.000 0.474 12 K C -1.103 175.566 176.600 0.115 0.000 0.356 12 K CA 2.636 58.977 56.287 0.090 0.000 1.962 12 K CB -1.688 30.865 32.500 0.088 0.000 0.628 12 K HN 0.336 8.630 8.250 0.073 0.000 0.782 13 Y N 0.004 120.331 120.300 0.045 0.000 2.172 13 Y HA -0.329 4.245 4.550 0.039 0.000 0.280 13 Y C 0.557 176.479 175.900 0.037 0.000 1.209 13 Y CA 2.144 60.273 58.100 0.049 0.000 1.171 13 Y CB 0.275 38.783 38.460 0.080 0.000 0.965 13 Y HN -0.457 7.935 8.280 0.306 0.072 0.520 14 L N 0.291 121.567 121.223 0.087 0.000 2.771 14 L HA -0.292 4.034 4.340 -0.022 0.000 0.278 14 L C -1.241 175.554 176.870 -0.125 0.000 1.175 14 L CA 1.154 55.973 54.840 -0.036 0.000 0.973 14 L CB 0.020 42.056 42.059 -0.038 0.000 1.286 14 L HN -0.399 7.944 8.230 0.202 0.008 0.481 15 D N 2.102 122.388 120.400 -0.190 0.000 2.857 15 D HA 0.245 4.823 4.640 -0.103 0.000 0.227 15 D C -1.221 175.015 176.300 -0.106 0.000 1.192 15 D CA -0.419 53.490 54.000 -0.153 0.000 0.857 15 D CB 2.256 42.930 40.800 -0.210 0.000 1.645 15 D HN -0.164 8.074 8.370 -0.220 0.000 0.482 16 S N 2.092 117.755 115.700 -0.060 0.000 2.705 16 S HA 0.129 4.578 4.470 -0.034 0.000 0.163 16 S C -0.620 173.976 174.600 -0.007 0.000 0.785 16 S CA 1.062 59.243 58.200 -0.033 0.000 0.990 16 S CB -0.105 63.078 63.200 -0.028 0.000 1.526 16 S HN 0.174 8.454 8.310 -0.050 0.000 0.434 17 R N 6.011 126.517 120.500 0.010 0.000 2.647 17 R HA 0.227 4.588 4.340 0.035 0.000 0.295 17 R C 0.096 176.450 176.300 0.090 0.000 1.267 17 R CA 0.173 56.297 56.100 0.041 0.000 1.386 17 R CB -0.048 30.272 30.300 0.033 0.000 1.309 17 R HN 0.154 8.428 8.270 0.006 0.000 0.692 18 R N -0.004 120.538 120.500 0.070 0.000 2.115 18 R HA -0.262 4.114 4.340 0.060 0.000 0.239 18 R C 0.097 176.516 176.300 0.199 0.000 1.133 18 R CA 2.108 58.254 56.100 0.077 0.000 0.935 18 R CB 0.206 30.518 30.300 0.020 0.000 0.853 18 R HN 0.258 8.552 8.270 0.039 0.000 0.433 19 A N -2.014 120.913 122.820 0.179 0.000 2.802 19 A HA -0.068 4.450 4.320 0.330 0.000 0.204 19 A C -0.630 177.133 177.584 0.298 0.000 1.677 19 A CA 0.248 52.438 52.037 0.256 0.000 1.023 19 A CB -0.020 19.064 19.000 0.141 0.000 1.619 19 A HN -0.148 8.070 8.150 0.112 0.000 0.751 20 Q N -2.102 117.785 119.800 0.145 0.000 3.072 20 Q HA -0.312 4.038 4.340 0.017 0.000 0.063 20 Q C -0.515 175.411 176.000 -0.122 0.000 1.624 20 Q CA 0.745 56.565 55.803 0.029 0.000 0.332 20 Q CB 0.081 28.828 28.738 0.014 0.000 0.594 20 Q HN 0.075 8.418 8.270 0.121 0.000 0.321 21 D N 0.051 120.362 120.400 -0.147 0.000 3.000 21 D HA -0.421 4.113 4.640 -0.177 0.000 0.201 21 D C 0.723 176.886 176.300 -0.227 0.000 1.381 21 D CA 3.038 56.864 54.000 -0.290 0.000 2.051 21 D CB -1.484 38.962 40.800 -0.591 0.000 1.331 21 D HN 0.449 8.778 8.370 -0.068 0.000 0.502 22 F N -0.279 119.706 119.950 0.058 0.000 2.407 22 F HA -0.109 4.480 4.527 0.103 0.000 0.299 22 F C 1.778 177.679 175.800 0.168 0.000 1.097 22 F CA 2.239 60.305 58.000 0.111 0.000 1.422 22 F CB -0.174 38.886 39.000 0.100 0.000 1.067 22 F HN -0.407 7.628 8.300 -0.279 0.097 0.539 23 V N -1.001 119.060 119.914 0.246 0.000 2.688 23 V HA -0.410 3.820 4.120 0.183 0.000 0.256 23 V C 1.189 177.370 176.094 0.145 0.000 1.084 23 V CA 3.439 65.841 62.300 0.169 0.000 1.103 23 V CB -1.142 30.742 31.823 0.102 0.000 0.688 23 V HN -0.092 8.174 8.190 0.179 0.031 0.480 24 Q N -2.872 117.019 119.800 0.151 0.000 2.431 24 Q HA -0.173 4.222 4.340 0.092 0.000 0.210 24 Q C -0.247 175.893 176.000 0.233 0.000 0.958 24 Q CA 1.802 57.685 55.803 0.134 0.000 0.957 24 Q CB -0.617 28.171 28.738 0.083 0.000 1.007 24 Q HN -0.582 7.617 8.270 0.137 0.153 0.511 25 W N -1.593 119.742 121.300 0.058 0.000 4.011 25 W HA 0.057 4.742 4.660 0.042 0.000 0.213 25 W C 0.539 177.086 176.519 0.047 0.000 1.060 25 W CA 1.295 58.675 57.345 0.058 0.000 1.775 25 W CB 1.788 31.302 29.460 0.090 0.000 0.793 25 W HN -0.088 8.095 8.180 0.338 0.200 0.863 26 L N -0.299 120.960 121.223 0.061 0.000 2.465 26 L HA -0.200 3.890 4.340 -0.416 0.000 0.224 26 L C 0.593 177.396 176.870 -0.111 0.000 1.145 26 L CA 1.593 56.352 54.840 -0.136 0.000 0.834 26 L CB -0.641 41.432 42.059 0.023 0.000 0.944 26 L HN -0.400 8.007 8.230 0.295 0.000 0.451 27 M N -6.951 112.625 119.600 -0.040 0.000 4.670 27 M HA 0.077 4.518 4.480 -0.066 0.000 0.540 27 M C -1.507 174.797 176.300 0.005 0.000 2.001 27 M CA -0.756 54.525 55.300 -0.032 0.000 0.488 27 M CB -0.238 32.351 32.600 -0.018 0.000 3.002 27 M HN -0.717 7.616 8.290 0.023 -0.030 0.600 28 N N 2.062 120.768 118.700 0.011 0.000 2.454 28 N HA -0.138 4.632 4.740 0.050 0.000 0.260 28 N C -0.215 175.304 175.510 0.015 0.000 1.218 28 N CA 0.792 53.862 53.050 0.032 0.000 0.904 28 N CB 0.144 38.657 38.487 0.045 0.000 1.065 28 N HN 0.095 8.468 8.380 -0.012 0.000 0.462 29 T N 0.000 114.564 114.554 0.017 0.000 0.000 29 T HA 0.000 4.356 4.350 0.010 0.000 0.000 29 T CA 0.000 62.106 62.100 0.009 0.000 0.000 29 T CB 0.000 68.873 68.868 0.009 0.000 0.000 29 T HN 0.000 8.254 8.240 0.024 0.000 0.000