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 1cta_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSEEELANAF RIFDKNADGY IDIEELGEIL RATG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.599 176.600 -0.002 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 S N 1.727 117.424 115.700 -0.004 0.000 3.829 2 S HA -0.103 nan 4.470 nan 0.000 0.461 2 S C -0.073 174.522 174.600 -0.007 0.000 0.849 2 S CA 0.656 58.853 58.200 -0.006 0.000 1.323 2 S CB -0.295 62.902 63.200 -0.005 0.000 0.872 2 S HN 0.386 8.693 8.310 -0.005 0.000 0.613 3 E N -0.445 119.748 120.200 -0.011 0.000 3.995 3 E HA -0.495 nan 4.350 nan 0.000 0.268 3 E C 0.403 176.999 176.600 -0.006 0.000 0.683 3 E CA 2.568 58.959 56.400 -0.015 0.000 1.090 3 E CB -1.057 28.629 29.700 -0.024 0.000 1.600 3 E HN 0.602 8.955 8.360 -0.012 0.000 0.413 4 E N -0.974 119.225 120.200 -0.001 0.000 2.033 4 E HA -0.428 nan 4.350 nan 0.000 0.199 4 E C 1.732 178.337 176.600 0.008 0.000 1.011 4 E CA 3.533 59.936 56.400 0.005 0.000 0.815 4 E CB -0.015 29.686 29.700 0.002 0.000 0.755 4 E HN -0.082 8.168 8.360 -0.002 0.108 0.451 5 E N -1.073 119.131 120.200 0.006 0.000 2.049 5 E HA -0.246 nan 4.350 nan 0.000 0.198 5 E C 2.297 178.909 176.600 0.020 0.000 1.007 5 E CA 3.087 59.492 56.400 0.009 0.000 0.809 5 E CB -0.680 29.026 29.700 0.010 0.000 0.749 5 E HN 0.055 8.417 8.360 0.004 0.000 0.450 6 L N -1.557 119.680 121.223 0.023 0.000 2.046 6 L HA -0.322 nan 4.340 nan 0.000 0.208 6 L C 1.556 178.467 176.870 0.067 0.000 1.077 6 L CA 2.757 57.619 54.840 0.037 0.000 0.747 6 L CB -0.510 41.546 42.059 -0.004 0.000 0.896 6 L HN -0.308 7.929 8.230 0.012 0.000 0.432 7 A N -0.969 121.881 122.820 0.049 0.000 1.892 7 A HA -0.490 nan 4.320 nan 0.000 0.218 7 A C 2.178 179.844 177.584 0.136 0.000 1.188 7 A CA 3.387 55.489 52.037 0.107 0.000 0.631 7 A CB -1.024 18.013 19.000 0.062 0.000 0.822 7 A HN 0.652 8.813 8.150 0.019 0.000 0.447 8 N N -1.512 117.223 118.700 0.058 0.000 2.084 8 N HA -0.353 nan 4.740 nan 0.000 0.190 8 N C 2.079 177.565 175.510 -0.040 0.000 1.030 8 N CA 3.460 56.514 53.050 0.006 0.000 0.849 8 N CB 0.081 38.558 38.487 -0.017 0.000 1.012 8 N HN -0.362 8.041 8.380 0.037 0.000 0.423 9 A N 0.731 123.533 122.820 -0.030 0.000 1.908 9 A HA -0.280 nan 4.320 nan 0.000 0.218 9 A C 1.935 179.476 177.584 -0.073 0.000 1.181 9 A CA 3.122 55.072 52.037 -0.145 0.000 0.627 9 A CB -0.807 18.215 19.000 0.036 0.000 0.818 9 A HN 0.047 8.201 8.150 0.007 0.000 0.445 10 F N -0.265 119.700 119.950 0.026 0.000 2.091 10 F HA -0.396 nan 4.527 nan 0.000 0.299 10 F C 1.796 177.634 175.800 0.063 0.000 1.103 10 F CA 2.531 60.607 58.000 0.128 0.000 1.228 10 F CB -0.037 39.013 39.000 0.082 0.000 0.984 10 F HN 0.416 8.796 8.300 0.316 0.110 0.477 11 R N -2.251 118.273 120.500 0.040 0.000 2.081 11 R HA -0.332 nan 4.340 nan 0.000 0.235 11 R C 2.227 178.448 176.300 -0.132 0.000 1.131 11 R CA 2.536 58.579 56.100 -0.094 0.000 0.960 11 R CB -0.508 29.769 30.300 -0.038 0.000 0.856 11 R HN -0.441 7.819 8.270 0.145 0.096 0.436 12 I N -2.532 117.914 120.570 -0.207 0.000 2.226 12 I HA -0.385 nan 4.170 nan 0.000 0.245 12 I C 1.735 177.730 176.117 -0.203 0.000 1.100 12 I CA 3.404 64.532 61.300 -0.287 0.000 1.374 12 I CB 0.166 37.897 38.000 -0.448 0.000 1.057 12 I HN -0.168 7.911 8.210 -0.219 0.000 0.413 13 F N -3.646 116.294 119.950 -0.017 0.000 2.234 13 F HA -0.154 nan 4.527 nan 0.000 0.296 13 F C 2.051 177.806 175.800 -0.075 0.000 1.089 13 F CA -0.272 57.715 58.000 -0.022 0.000 1.343 13 F CB -0.162 38.852 39.000 0.022 0.000 1.040 13 F HN -0.594 7.510 8.300 -0.326 0.000 0.498 14 D N -0.263 120.143 120.400 0.009 0.000 2.848 14 D HA -0.009 nan 4.640 nan 0.000 0.232 14 D C 0.549 176.793 176.300 -0.092 0.000 1.107 14 D CA -1.180 52.734 54.000 -0.143 0.000 1.020 14 D CB -1.860 38.679 40.800 -0.435 0.000 1.148 14 D HN 0.289 8.534 8.370 -0.025 0.110 0.453 15 K N 1.511 121.895 120.400 -0.026 0.000 2.034 15 K HA -0.383 nan 4.320 nan 0.000 0.214 15 K C 1.365 177.947 176.600 -0.029 0.000 1.051 15 K CA 2.720 58.997 56.287 -0.017 0.000 0.931 15 K CB -0.193 32.313 32.500 0.011 0.000 0.715 15 K HN 0.041 8.241 8.250 0.017 0.060 0.446 16 N N -2.977 115.709 118.700 -0.024 0.000 2.421 16 N HA -0.034 nan 4.740 nan 0.000 0.201 16 N C -0.153 175.332 175.510 -0.041 0.000 1.198 16 N CA -0.329 52.709 53.050 -0.020 0.000 0.838 16 N CB -0.317 38.171 38.487 0.002 0.000 1.011 16 N HN -0.585 7.961 8.380 -0.013 -0.173 0.463 17 A N -0.402 122.372 122.820 -0.076 0.000 2.798 17 A HA -0.426 nan 4.320 nan 0.000 0.282 17 A C 0.171 177.675 177.584 -0.133 0.000 1.464 17 A CA 1.483 53.457 52.037 -0.104 0.000 0.844 17 A CB -1.416 17.541 19.000 -0.072 0.000 1.006 17 A HN 0.088 8.053 8.150 -0.086 0.134 0.577 18 D N -3.000 117.310 120.400 -0.150 0.000 2.339 18 D HA -0.055 nan 4.640 nan 0.000 0.217 18 D C 1.006 176.961 176.300 -0.575 0.000 1.050 18 D CA -0.842 53.030 54.000 -0.213 0.000 0.856 18 D CB -0.253 40.559 40.800 0.019 0.000 0.922 18 D HN -0.287 8.167 8.370 -0.125 -0.159 0.518 19 G N -2.198 106.328 108.800 -0.458 0.000 2.179 19 G HA2 -0.434 nan 3.960 nan 0.000 0.257 19 G HA3 -0.434 nan 3.960 nan 0.000 0.257 19 G C -1.281 173.386 174.900 -0.388 0.000 1.010 19 G CA 0.782 45.614 45.100 -0.448 0.000 0.736 19 G HN -0.322 7.778 8.290 -0.334 -0.011 0.513 20 Y N -3.404 116.785 120.300 -0.185 0.000 2.677 20 Y HA 0.147 nan 4.550 nan 0.000 0.334 20 Y C -1.488 174.310 175.900 -0.169 0.000 1.154 20 Y CA -2.364 55.712 58.100 -0.041 0.000 1.070 20 Y CB 2.777 41.255 38.460 0.031 0.000 1.294 20 Y HN -0.230 8.307 8.280 -0.268 -0.418 0.475 21 I N 0.958 121.654 120.570 0.210 0.000 2.530 21 I HA 0.209 nan 4.170 nan 0.000 0.297 21 I C -1.280 174.887 176.117 0.083 0.000 1.011 21 I CA -1.501 59.867 61.300 0.114 0.000 1.107 21 I CB 2.763 40.850 38.000 0.145 0.000 1.285 21 I HN 0.079 8.501 8.210 0.353 0.000 0.436 22 D N 6.177 126.603 120.400 0.044 0.000 2.506 22 D HA 0.329 nan 4.640 nan 0.000 0.254 22 D C 0.951 177.252 176.300 0.001 0.000 1.089 22 D CA -0.987 53.022 54.000 0.015 0.000 1.050 22 D CB 1.183 41.991 40.800 0.014 0.000 1.221 22 D HN 0.274 9.015 8.370 0.041 -0.347 0.589 23 I N 0.747 121.313 120.570 -0.007 0.000 2.145 23 I HA -0.461 nan 4.170 nan 0.000 0.244 23 I C 0.338 176.445 176.117 -0.016 0.000 1.075 23 I CA 3.069 64.361 61.300 -0.014 0.000 1.332 23 I CB 0.061 38.053 38.000 -0.014 0.000 1.033 23 I HN 0.222 8.426 8.210 -0.009 0.000 0.410 24 E N -2.150 118.045 120.200 -0.008 0.000 2.107 24 E HA -0.344 nan 4.350 nan 0.000 0.191 24 E C 2.344 178.938 176.600 -0.010 0.000 0.982 24 E CA 2.946 59.342 56.400 -0.007 0.000 0.809 24 E CB -1.419 28.282 29.700 0.001 0.000 0.756 24 E HN 0.508 8.866 8.360 -0.003 0.000 0.459 25 E N 1.188 121.386 120.200 -0.003 0.000 2.085 25 E HA -0.314 nan 4.350 nan 0.000 0.194 25 E C 2.503 179.055 176.600 -0.080 0.000 0.994 25 E CA 2.425 58.823 56.400 -0.003 0.000 0.801 25 E CB -0.207 29.509 29.700 0.026 0.000 0.743 25 E HN -0.292 8.070 8.360 0.005 0.000 0.453 26 L N -0.331 120.851 121.223 -0.069 0.000 2.046 26 L HA -0.368 nan 4.340 nan 0.000 0.208 26 L C 1.741 178.546 176.870 -0.109 0.000 1.077 26 L CA 3.286 58.065 54.840 -0.102 0.000 0.747 26 L CB -0.162 41.864 42.059 -0.055 0.000 0.896 26 L HN 0.510 8.603 8.230 -0.035 0.116 0.432 27 G N -1.580 107.179 108.800 -0.068 0.000 2.529 27 G HA2 -0.528 nan 3.960 nan 0.000 0.219 27 G HA3 -0.528 nan 3.960 nan 0.000 0.219 27 G C 0.889 175.749 174.900 -0.067 0.000 1.177 27 G CA 2.357 47.425 45.100 -0.054 0.000 0.773 27 G HN 0.377 8.531 8.290 -0.048 0.107 0.573 28 E N 1.226 121.386 120.200 -0.067 0.000 2.153 28 E HA -0.317 nan 4.350 nan 0.000 0.194 28 E C 2.094 178.597 176.600 -0.162 0.000 0.988 28 E CA 2.367 58.734 56.400 -0.053 0.000 0.811 28 E CB -0.148 29.568 29.700 0.026 0.000 0.746 28 E HN -0.135 8.086 8.360 -0.049 0.110 0.466 29 I N -1.242 119.102 120.570 -0.377 0.000 2.141 29 I HA -0.346 nan 4.170 nan 0.000 0.236 29 I C 1.808 177.791 176.117 -0.223 0.000 1.071 29 I CA 3.412 64.389 61.300 -0.539 0.000 1.345 29 I CB 0.443 38.019 38.000 -0.708 0.000 1.066 29 I HN -0.286 7.698 8.210 -0.377 0.000 0.406 30 L N -2.392 118.735 121.223 -0.159 0.000 2.633 30 L HA -0.319 nan 4.340 nan 0.000 0.235 30 L C 2.349 179.188 176.870 -0.052 0.000 1.163 30 L CA 2.196 56.985 54.840 -0.086 0.000 0.859 30 L CB -0.697 41.321 42.059 -0.068 0.000 0.973 30 L HN 0.261 8.280 8.230 -0.170 0.109 0.451 31 R N 0.009 120.479 120.500 -0.049 0.000 2.179 31 R HA -0.477 nan 4.340 nan 0.000 0.238 31 R C 1.926 178.221 176.300 -0.008 0.000 1.119 31 R CA 3.174 59.262 56.100 -0.020 0.000 0.915 31 R CB -0.975 29.322 30.300 -0.006 0.000 0.870 31 R HN 0.353 8.541 8.270 -0.070 0.040 0.432 32 A N -3.710 119.109 122.820 -0.002 0.000 1.972 32 A HA -0.072 nan 4.320 nan 0.000 0.219 32 A C 1.613 179.198 177.584 0.001 0.000 1.169 32 A CA 2.317 54.359 52.037 0.007 0.000 0.635 32 A CB -0.303 18.709 19.000 0.020 0.000 0.810 32 A HN 0.259 8.409 8.150 -0.001 0.000 0.446 33 T N -4.220 110.329 114.554 -0.007 0.000 3.467 33 T HA 0.079 nan 4.350 nan 0.000 0.232 33 T C 0.366 175.059 174.700 -0.011 0.000 0.876 33 T CA -1.437 60.657 62.100 -0.009 0.000 0.939 33 T CB -2.244 66.616 68.868 -0.015 0.000 1.165 33 T HN -0.464 7.738 8.240 -0.015 0.028 0.615 34 G N 0.000 108.796 108.800 -0.007 0.000 5.446 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 nan 3.960 nan 0.000 0.244 34 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 34 G HN 0.000 8.186 8.290 -0.005 0.101 0.925