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 2cax_1_C DATA FIRST_RESID 19 DATA SEQUENCE MAKKDIMGDK TVRVRADLHH IIKIETAKNG GNVKEVMDQA LEEYIRKYLP DATA SEQUENCE DKL 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.305 176.300 0.008 0.000 1.140 19 M CA 0.000 55.305 55.300 0.008 0.000 0.988 19 M CB 0.000 32.606 32.600 0.009 0.000 1.302 20 A N 1.347 124.172 122.820 0.007 0.000 1.884 20 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 20 A C 1.841 179.429 177.584 0.007 0.000 1.197 20 A CA 2.465 54.506 52.037 0.006 0.000 0.637 20 A CB -0.765 18.238 19.000 0.006 0.000 0.827 20 A HN 0.873 nan 8.150 nan 0.000 0.450 21 K N -0.787 119.618 120.400 0.008 0.000 2.097 21 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 21 K C 2.276 178.881 176.600 0.010 0.000 1.050 21 K CA 1.437 57.730 56.287 0.009 0.000 0.938 21 K CB -0.127 32.380 32.500 0.010 0.000 0.718 21 K HN 0.567 nan 8.250 nan 0.000 0.442 22 K N 1.284 121.690 120.400 0.010 0.000 1.984 22 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 22 K C 1.436 178.041 176.600 0.009 0.000 1.046 22 K CA 1.862 58.155 56.287 0.010 0.000 0.934 22 K CB -0.057 32.450 32.500 0.011 0.000 0.717 22 K HN -0.048 nan 8.250 nan 0.000 0.438 23 D N 0.824 121.229 120.400 0.008 0.000 2.157 23 D HA -0.231 4.408 4.640 -0.001 0.000 0.191 23 D C 1.962 178.266 176.300 0.006 0.000 1.004 23 D CA 1.622 55.626 54.000 0.007 0.000 0.854 23 D CB -0.123 40.681 40.800 0.006 0.000 0.936 23 D HN 0.343 nan 8.370 nan 0.000 0.446 24 I N -0.635 119.938 120.570 0.006 0.000 2.731 24 I HA -0.031 4.138 4.170 -0.001 0.000 0.260 24 I C 1.198 177.318 176.117 0.006 0.000 1.138 24 I CA 0.054 61.357 61.300 0.006 0.000 1.461 24 I CB 0.211 38.215 38.000 0.005 0.000 1.128 24 I HN -0.092 nan 8.210 nan 0.000 0.438 25 M N -0.090 119.514 119.600 0.006 0.000 2.157 25 M HA 0.193 4.673 4.480 -0.001 0.000 0.304 25 M C 0.928 177.232 176.300 0.006 0.000 1.171 25 M CA 0.139 55.443 55.300 0.006 0.000 1.157 25 M CB 0.485 33.089 32.600 0.007 0.000 1.403 25 M HN 0.087 nan 8.290 nan 0.000 0.473 26 G N -0.257 108.547 108.800 0.006 0.000 2.714 26 G HA2 0.319 4.278 3.960 -0.001 0.000 0.197 26 G HA3 0.319 4.278 3.960 -0.001 0.000 0.197 26 G C -0.874 174.029 174.900 0.006 0.000 1.449 26 G CA -0.473 44.630 45.100 0.006 0.000 1.065 26 G HN 0.646 nan 8.290 nan 0.000 0.575 27 D N -0.838 119.565 120.400 0.006 0.000 2.374 27 D HA 0.642 5.282 4.640 -0.001 0.000 0.239 27 D C -0.809 175.494 176.300 0.005 0.000 0.991 27 D CA -0.277 53.726 54.000 0.006 0.000 0.960 27 D CB 2.270 43.074 40.800 0.008 0.000 1.284 27 D HN 0.076 nan 8.370 nan 0.000 0.512 28 K N -0.097 120.306 120.400 0.004 0.000 2.513 28 K HA 0.381 4.700 4.320 -0.001 0.000 0.251 28 K C -1.203 175.397 176.600 0.000 0.000 0.939 28 K CA -0.485 55.803 56.287 0.001 0.000 0.793 28 K CB 1.706 34.206 32.500 0.000 0.000 1.241 28 K HN 0.200 nan 8.250 nan 0.000 0.431 29 T N 1.709 116.262 114.554 -0.002 0.000 2.884 29 T HA 0.491 4.840 4.350 -0.001 0.000 0.298 29 T C -0.445 174.250 174.700 -0.008 0.000 0.998 29 T CA -0.598 61.501 62.100 -0.003 0.000 1.124 29 T CB 0.802 69.667 68.868 -0.005 0.000 0.931 29 T HN 0.203 nan 8.240 nan 0.000 0.531 30 V N 2.719 122.628 119.914 -0.008 0.000 2.971 30 V HA 0.471 4.591 4.120 -0.001 0.000 0.309 30 V C -0.123 175.961 176.094 -0.016 0.000 1.130 30 V CA -1.186 61.105 62.300 -0.015 0.000 0.964 30 V CB 2.524 34.338 31.823 -0.015 0.000 1.029 30 V HN 0.758 nan 8.190 nan 0.000 0.427 31 R N 1.246 121.731 120.500 -0.024 0.000 2.500 31 R HA 0.871 5.211 4.340 -0.001 0.000 0.277 31 R C -1.397 174.890 176.300 -0.022 0.000 1.026 31 R CA -0.484 55.599 56.100 -0.028 0.000 1.058 31 R CB 1.858 32.139 30.300 -0.032 0.000 1.078 31 R HN 0.536 nan 8.270 nan 0.000 0.509 32 V N 1.040 120.943 119.914 -0.018 0.000 3.012 32 V HA 0.347 4.467 4.120 -0.001 0.000 0.307 32 V C -0.205 175.891 176.094 0.003 0.000 1.166 32 V CA -1.244 61.058 62.300 0.003 0.000 0.974 32 V CB 1.933 33.788 31.823 0.054 0.000 1.040 32 V HN 0.728 nan 8.190 nan 0.000 0.428 33 R N 1.291 121.798 120.500 0.011 0.000 2.481 33 R HA 0.104 4.444 4.340 -0.001 0.000 0.291 33 R C 1.465 177.794 176.300 0.048 0.000 0.934 33 R CA 0.700 56.811 56.100 0.019 0.000 1.116 33 R CB 0.507 30.821 30.300 0.023 0.000 0.895 33 R HN 1.009 nan 8.270 nan 0.000 0.410 34 A N 4.051 126.885 122.820 0.023 0.000 1.877 34 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 34 A C 1.573 179.227 177.584 0.118 0.000 1.186 34 A CA 1.839 53.896 52.037 0.034 0.000 0.620 34 A CB -0.341 18.644 19.000 -0.024 0.000 0.822 34 A HN 0.914 nan 8.150 nan 0.000 0.443 35 D N 0.791 121.243 120.400 0.088 0.000 2.123 35 D HA -0.204 4.436 4.640 -0.001 0.000 0.196 35 D C 1.810 178.191 176.300 0.134 0.000 0.992 35 D CA 1.578 55.648 54.000 0.117 0.000 0.833 35 D CB -0.950 39.894 40.800 0.073 0.000 0.954 35 D HN 0.484 nan 8.370 nan 0.000 0.455 36 L N -0.208 121.077 121.223 0.103 0.000 2.017 36 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 36 L C 2.902 179.832 176.870 0.100 0.000 1.073 36 L CA 1.477 56.366 54.840 0.081 0.000 0.745 36 L CB -0.886 41.209 42.059 0.060 0.000 0.894 36 L HN 0.215 nan 8.230 nan 0.000 0.432 37 H N -0.262 118.837 119.070 0.048 0.000 2.352 37 H HA -0.264 4.291 4.556 -0.001 0.000 0.299 37 H C 2.246 177.627 175.328 0.089 0.000 1.097 37 H CA 2.273 58.352 56.048 0.052 0.000 1.311 37 H CB -0.151 29.639 29.762 0.046 0.000 1.377 37 H HN 0.478 nan 8.280 nan 0.000 0.504 38 H N 0.174 119.331 119.070 0.145 0.000 2.353 38 H HA -0.090 4.466 4.556 -0.001 0.000 0.300 38 H C 2.572 177.902 175.328 0.002 0.000 1.090 38 H CA 1.277 57.383 56.048 0.097 0.000 1.327 38 H CB 0.097 29.913 29.762 0.090 0.000 1.383 38 H HN 0.316 nan 8.280 nan 0.000 0.508 39 I N 1.009 121.538 120.570 -0.069 0.000 2.151 39 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 39 I C 2.363 178.395 176.117 -0.141 0.000 1.080 39 I CA 0.946 62.161 61.300 -0.141 0.000 1.339 39 I CB -0.200 37.768 38.000 -0.054 0.000 1.039 39 I HN 0.341 nan 8.210 nan 0.000 0.409 40 I N 0.626 121.120 120.570 -0.127 0.000 2.286 40 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 40 I C 2.491 178.511 176.117 -0.161 0.000 1.115 40 I CA 1.575 62.790 61.300 -0.141 0.000 1.392 40 I CB -1.189 36.712 38.000 -0.164 0.000 1.065 40 I HN 0.316 nan 8.210 nan 0.000 0.418 41 K N 1.251 121.532 120.400 -0.198 0.000 2.025 41 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 41 K C 2.218 178.762 176.600 -0.094 0.000 1.049 41 K CA 1.163 57.371 56.287 -0.132 0.000 0.933 41 K CB -0.042 32.428 32.500 -0.050 0.000 0.714 41 K HN 0.154 nan 8.250 nan 0.000 0.438 42 I N 1.202 121.681 120.570 -0.153 0.000 2.208 42 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 42 I C 2.452 178.510 176.117 -0.098 0.000 1.097 42 I CA 1.407 62.619 61.300 -0.148 0.000 1.363 42 I CB -0.302 37.545 38.000 -0.255 0.000 1.051 42 I HN 0.277 nan 8.210 nan 0.000 0.413 43 E N 1.043 121.182 120.200 -0.101 0.000 2.051 43 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 43 E C 2.155 178.722 176.600 -0.054 0.000 0.991 43 E CA 2.510 58.867 56.400 -0.071 0.000 0.799 43 E CB -0.398 29.261 29.700 -0.068 0.000 0.748 43 E HN 0.579 nan 8.360 nan 0.000 0.449 44 T N -1.507 113.013 114.554 -0.057 0.000 2.857 44 T HA 0.048 4.397 4.350 -0.001 0.000 0.266 44 T C 2.056 176.738 174.700 -0.030 0.000 1.048 44 T CA 1.239 63.314 62.100 -0.042 0.000 1.139 44 T CB -0.662 68.179 68.868 -0.046 0.000 0.874 44 T HN 0.230 nan 8.240 nan 0.000 0.455 45 A N 2.362 125.163 122.820 -0.031 0.000 1.908 45 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 45 A C 2.420 179.993 177.584 -0.018 0.000 1.181 45 A CA 1.688 53.714 52.037 -0.018 0.000 0.627 45 A CB -0.533 18.459 19.000 -0.014 0.000 0.818 45 A HN 0.556 nan 8.150 nan 0.000 0.445 46 K N -0.515 119.870 120.400 -0.025 0.000 1.991 46 K HA -0.023 4.296 4.320 -0.001 0.000 0.208 46 K C 0.538 177.128 176.600 -0.018 0.000 1.038 46 K CA 1.047 57.321 56.287 -0.021 0.000 0.943 46 K CB -0.349 32.136 32.500 -0.026 0.000 0.736 46 K HN 0.464 nan 8.250 nan 0.000 0.440 47 N N -0.241 118.447 118.700 -0.021 0.000 2.443 47 N HA 0.114 4.853 4.740 -0.001 0.000 0.294 47 N C 0.458 175.958 175.510 -0.016 0.000 1.289 47 N CA -0.033 53.006 53.050 -0.017 0.000 0.966 47 N CB -0.140 38.336 38.487 -0.018 0.000 1.122 47 N HN 0.177 nan 8.380 nan 0.000 0.569 48 G N -2.248 106.544 108.800 -0.014 0.000 2.479 48 G HA2 0.442 4.401 3.960 -0.001 0.000 0.275 48 G HA3 0.442 4.401 3.960 -0.001 0.000 0.275 48 G C 0.342 175.233 174.900 -0.015 0.000 1.421 48 G CA 0.146 45.239 45.100 -0.012 0.000 1.059 48 G HN 0.765 nan 8.290 nan 0.000 0.535 49 G N -0.881 107.912 108.800 -0.012 0.000 2.660 49 G HA2 0.154 4.113 3.960 -0.001 0.000 0.215 49 G HA3 0.154 4.113 3.960 -0.001 0.000 0.215 49 G C -0.407 174.485 174.900 -0.015 0.000 1.345 49 G CA 0.309 45.401 45.100 -0.013 0.000 0.877 49 G HN 1.902 nan 8.290 nan 0.000 0.549 50 N N -2.367 116.322 118.700 -0.018 0.000 3.046 50 N HA 0.386 5.126 4.740 -0.001 0.000 0.243 50 N C 0.754 176.247 175.510 -0.029 0.000 1.452 50 N CA -0.171 52.867 53.050 -0.020 0.000 0.882 50 N CB 1.470 39.952 38.487 -0.007 0.000 1.425 50 N HN 0.737 nan 8.380 nan 0.000 0.517 51 V N 1.106 120.997 119.914 -0.039 0.000 2.261 51 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 51 V C 2.775 178.852 176.094 -0.028 0.000 1.047 51 V CA 2.191 64.452 62.300 -0.065 0.000 1.015 51 V CB -0.796 30.968 31.823 -0.097 0.000 0.642 51 V HN 0.820 nan 8.190 nan 0.000 0.446 52 K N 0.187 120.585 120.400 -0.002 0.000 2.020 52 K HA -0.309 4.011 4.320 -0.001 0.000 0.212 52 K C 2.258 178.860 176.600 0.003 0.000 1.050 52 K CA 2.303 58.595 56.287 0.008 0.000 0.929 52 K CB -0.312 32.196 32.500 0.014 0.000 0.714 52 K HN 0.569 nan 8.250 nan 0.000 0.443 53 E N 0.035 120.234 120.200 -0.001 0.000 2.086 53 E HA -0.240 4.109 4.350 -0.001 0.000 0.205 53 E C 1.850 178.449 176.600 -0.002 0.000 1.027 53 E CA 2.126 58.525 56.400 -0.001 0.000 0.830 53 E CB -0.001 29.696 29.700 -0.004 0.000 0.751 53 E HN 0.229 nan 8.360 nan 0.000 0.456 54 V N 0.919 120.827 119.914 -0.010 0.000 2.379 54 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 54 V C 2.530 178.624 176.094 -0.001 0.000 1.044 54 V CA 1.531 63.825 62.300 -0.010 0.000 1.036 54 V CB -0.425 31.381 31.823 -0.027 0.000 0.664 54 V HN 0.400 nan 8.190 nan 0.000 0.453 55 M N -0.053 119.545 119.600 -0.003 0.000 2.073 55 M HA -0.220 4.260 4.480 -0.001 0.000 0.258 55 M C 2.051 178.359 176.300 0.013 0.000 1.070 55 M CA 2.016 57.319 55.300 0.006 0.000 1.103 55 M CB -1.281 31.326 32.600 0.011 0.000 1.321 55 M HN 0.362 nan 8.290 nan 0.000 0.405 56 D N -0.271 120.137 120.400 0.014 0.000 2.133 56 D HA -0.185 4.454 4.640 -0.001 0.000 0.195 56 D C 2.136 178.453 176.300 0.027 0.000 0.997 56 D CA 1.046 55.058 54.000 0.019 0.000 0.840 56 D CB -0.248 40.561 40.800 0.016 0.000 0.947 56 D HN 0.376 nan 8.370 nan 0.000 0.452 57 Q N 0.168 119.982 119.800 0.024 0.000 1.990 57 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 57 Q C 2.292 178.321 176.000 0.048 0.000 0.980 57 Q CA 1.296 57.118 55.803 0.031 0.000 0.832 57 Q CB -0.516 28.235 28.738 0.022 0.000 0.897 57 Q HN 0.237 nan 8.270 nan 0.000 0.427 58 A N 1.037 123.883 122.820 0.043 0.000 1.915 58 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 58 A C 2.121 179.761 177.584 0.094 0.000 1.198 58 A CA 1.813 53.887 52.037 0.061 0.000 0.647 58 A CB -0.834 18.189 19.000 0.039 0.000 0.825 58 A HN 0.355 nan 8.150 nan 0.000 0.456 59 L N -0.328 120.934 121.223 0.066 0.000 2.056 59 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 59 L C 2.328 179.282 176.870 0.140 0.000 1.078 59 L CA 2.566 57.450 54.840 0.074 0.000 0.749 59 L CB -0.601 41.472 42.059 0.023 0.000 0.901 59 L HN 0.616 nan 8.230 nan 0.000 0.433 60 E N -0.527 119.733 120.200 0.100 0.000 2.051 60 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 60 E C 1.933 178.601 176.600 0.114 0.000 0.991 60 E CA 1.495 57.952 56.400 0.095 0.000 0.799 60 E CB -0.082 29.654 29.700 0.059 0.000 0.748 60 E HN 0.617 nan 8.360 nan 0.000 0.449 61 E N -0.493 119.773 120.200 0.111 0.000 2.153 61 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 61 E C 1.857 178.546 176.600 0.148 0.000 0.988 61 E CA 0.910 57.369 56.400 0.100 0.000 0.811 61 E CB -0.222 29.527 29.700 0.082 0.000 0.746 61 E HN 0.402 nan 8.360 nan 0.000 0.466 62 Y N 1.469 121.830 120.300 0.103 0.000 2.114 62 Y HA -0.230 4.319 4.550 -0.001 0.000 0.284 62 Y C 2.048 178.074 175.900 0.210 0.000 1.143 62 Y CA 1.543 59.756 58.100 0.189 0.000 1.135 62 Y CB -0.215 38.309 38.460 0.107 0.000 0.980 62 Y HN -0.091 nan 8.280 nan 0.000 0.499 63 I N 0.172 120.921 120.570 0.298 0.000 2.142 63 I HA -0.333 3.836 4.170 -0.001 0.000 0.240 63 I C 2.469 178.619 176.117 0.055 0.000 1.078 63 I CA 1.577 62.987 61.300 0.184 0.000 1.343 63 I CB -0.413 37.695 38.000 0.180 0.000 1.046 63 I HN 0.166 nan 8.210 nan 0.000 0.405 64 R N 0.433 120.959 120.500 0.043 0.000 2.249 64 R HA -0.204 4.135 4.340 -0.001 0.000 0.230 64 R C 2.153 178.418 176.300 -0.058 0.000 1.121 64 R CA 1.097 57.197 56.100 -0.001 0.000 0.997 64 R CB -0.188 30.115 30.300 0.005 0.000 0.867 64 R HN 0.411 nan 8.270 nan 0.000 0.465 65 K N -0.734 119.602 120.400 -0.107 0.000 2.287 65 K HA -0.020 4.299 4.320 -0.001 0.000 0.199 65 K C 0.856 177.224 176.600 -0.387 0.000 1.061 65 K CA 0.616 56.745 56.287 -0.262 0.000 0.976 65 K CB 0.347 32.644 32.500 -0.339 0.000 0.898 65 K HN 0.060 nan 8.250 nan 0.000 0.492 66 Y N -0.024 120.102 120.300 -0.291 0.000 2.462 66 Y HA 0.307 4.857 4.550 -0.001 0.000 0.253 66 Y C 0.471 176.272 175.900 -0.164 0.000 1.095 66 Y CA 0.000 57.920 58.100 -0.300 0.000 1.283 66 Y CB 1.009 39.102 38.460 -0.610 0.000 1.138 66 Y HN -0.114 nan 8.280 nan 0.000 0.522 67 L N 1.278 122.513 121.223 0.020 0.000 2.861 67 L HA 0.258 4.598 4.340 -0.001 0.000 0.290 67 L C -1.870 175.014 176.870 0.023 0.000 1.346 67 L CA -0.978 53.887 54.840 0.042 0.000 0.779 67 L CB 1.042 43.152 42.059 0.085 0.000 1.143 67 L HN -0.120 nan 8.230 nan 0.000 0.548 68 P HA -0.215 nan 4.420 nan 0.000 0.216 68 P C 0.833 178.135 177.300 0.003 0.000 1.153 68 P CA 1.630 64.724 63.100 -0.009 0.000 0.858 68 P CB 0.158 31.841 31.700 -0.028 0.000 0.789 69 D N 0.030 120.434 120.400 0.006 0.000 2.224 69 D HA -0.150 4.490 4.640 -0.001 0.000 0.205 69 D C 1.428 177.737 176.300 0.016 0.000 0.965 69 D CA 1.001 55.006 54.000 0.009 0.000 0.852 69 D CB -0.771 40.033 40.800 0.008 0.000 0.947 69 D HN 0.104 nan 8.370 nan 0.000 0.494 70 K N 0.003 120.418 120.400 0.024 0.000 2.439 70 K HA 0.159 4.478 4.320 -0.001 0.000 0.197 70 K C 1.024 177.642 176.600 0.030 0.000 1.041 70 K CA 0.011 56.316 56.287 0.030 0.000 0.970 70 K CB 0.449 32.974 32.500 0.042 0.000 0.773 70 K HN 0.338 nan 8.250 nan 0.000 0.479 71 L N 0.000 121.239 121.223 0.027 0.000 0.000 71 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 71 L CA 0.000 54.855 54.840 0.025 0.000 0.000 71 L CB 0.000 42.079 42.059 0.034 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000