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 3ccl_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 K N 1.597 121.995 120.400 -0.003 0.000 2.263 2 K HA 0.301 4.621 4.320 -0.000 0.000 0.272 2 K C 0.133 176.731 176.600 -0.003 0.000 1.033 2 K CA -0.650 55.635 56.287 -0.004 0.000 0.884 2 K CB 2.138 34.636 32.500 -0.003 0.000 1.107 2 K HN 0.795 nan 8.250 nan 0.000 0.460 3 K N 0.338 120.735 120.400 -0.004 0.000 2.172 3 K HA 0.282 4.602 4.320 -0.000 0.000 0.276 3 K C 0.259 176.858 176.600 -0.002 0.000 1.013 3 K CA -0.538 55.747 56.287 -0.002 0.000 0.913 3 K CB 1.053 33.551 32.500 -0.003 0.000 1.055 3 K HN 0.497 nan 8.250 nan 0.000 0.461 4 S N 1.776 117.476 115.700 -0.001 0.000 2.634 4 S HA 0.056 4.526 4.470 -0.000 0.000 0.261 4 S C 1.034 175.633 174.600 -0.000 0.000 1.271 4 S CA -0.577 57.623 58.200 -0.000 0.000 0.985 4 S CB 1.364 64.564 63.200 0.001 0.000 0.968 4 S HN 0.874 nan 8.310 nan 0.000 0.568 5 K N 0.318 120.718 120.400 -0.000 0.000 2.057 5 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 5 K C 2.250 178.850 176.600 0.001 0.000 1.049 5 K CA 1.291 57.578 56.287 0.000 0.000 0.931 5 K CB -0.889 31.611 32.500 0.000 0.000 0.714 5 K HN 0.745 nan 8.250 nan 0.000 0.440 6 A N 0.529 123.350 122.820 0.002 0.000 1.877 6 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 6 A C 2.196 179.782 177.584 0.003 0.000 1.186 6 A CA 2.168 54.206 52.037 0.003 0.000 0.620 6 A CB -1.073 17.929 19.000 0.003 0.000 0.822 6 A HN 0.416 nan 8.150 nan 0.000 0.443 7 T N -0.421 114.135 114.554 0.003 0.000 2.720 7 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 7 T C 1.975 176.677 174.700 0.003 0.000 1.037 7 T CA 1.844 63.947 62.100 0.004 0.000 1.144 7 T CB -0.186 68.684 68.868 0.003 0.000 0.864 7 T HN 0.606 nan 8.240 nan 0.000 0.444 8 K N 0.873 121.274 120.400 0.001 0.000 2.057 8 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 8 K C 2.235 178.836 176.600 0.002 0.000 1.049 8 K CA 1.217 57.504 56.287 0.000 0.000 0.931 8 K CB 0.010 32.508 32.500 -0.002 0.000 0.714 8 K HN 0.218 nan 8.250 nan 0.000 0.440 9 K N 0.062 120.464 120.400 0.003 0.000 2.097 9 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 9 K C 2.241 178.845 176.600 0.006 0.000 1.049 9 K CA 1.340 57.630 56.287 0.004 0.000 0.933 9 K CB -0.029 32.474 32.500 0.004 0.000 0.717 9 K HN 0.142 nan 8.250 nan 0.000 0.442 10 R N 0.706 121.210 120.500 0.006 0.000 2.066 10 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 10 R C 2.371 178.677 176.300 0.010 0.000 1.131 10 R CA 1.038 57.143 56.100 0.008 0.000 0.955 10 R CB -0.396 29.909 30.300 0.008 0.000 0.851 10 R HN 0.137 nan 8.270 nan 0.000 0.432 11 L N 0.383 121.611 121.223 0.008 0.000 2.083 11 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 11 L C 2.685 179.561 176.870 0.009 0.000 1.083 11 L CA 1.108 55.954 54.840 0.010 0.000 0.752 11 L CB -0.572 41.491 42.059 0.006 0.000 0.899 11 L HN 0.265 nan 8.230 nan 0.000 0.433 12 A N 0.141 122.965 122.820 0.007 0.000 1.877 12 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 12 A C 2.407 179.996 177.584 0.010 0.000 1.186 12 A CA 2.054 54.095 52.037 0.006 0.000 0.620 12 A CB -0.455 18.548 19.000 0.005 0.000 0.822 12 A HN 0.332 nan 8.150 nan 0.000 0.443 13 K N -0.311 120.096 120.400 0.010 0.000 2.057 13 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 13 K C 1.920 178.529 176.600 0.014 0.000 1.049 13 K CA 1.358 57.652 56.287 0.012 0.000 0.931 13 K CB -0.327 32.180 32.500 0.012 0.000 0.714 13 K HN 0.480 nan 8.250 nan 0.000 0.440 14 L N 0.872 122.105 121.223 0.016 0.000 2.042 14 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 14 L C 2.299 179.183 176.870 0.024 0.000 1.076 14 L CA 1.677 56.529 54.840 0.021 0.000 0.749 14 L CB -0.558 41.515 42.059 0.023 0.000 0.893 14 L HN 0.353 nan 8.230 nan 0.000 0.432 15 D N -0.018 120.395 120.400 0.022 0.000 2.144 15 D HA -0.235 4.405 4.640 -0.000 0.000 0.199 15 D C 1.960 178.273 176.300 0.021 0.000 0.984 15 D CA 1.307 55.322 54.000 0.024 0.000 0.834 15 D CB -0.070 40.739 40.800 0.016 0.000 0.955 15 D HN 0.200 nan 8.370 nan 0.000 0.465 16 N N -0.517 118.193 118.700 0.016 0.000 2.216 16 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 16 N C 1.599 177.116 175.510 0.012 0.000 1.017 16 N CA 0.559 53.618 53.050 0.014 0.000 0.861 16 N CB 0.040 38.535 38.487 0.013 0.000 0.986 16 N HN 0.334 nan 8.380 nan 0.000 0.428 17 Q N 0.084 119.892 119.800 0.013 0.000 2.364 17 Q HA -0.065 4.275 4.340 -0.000 0.000 0.207 17 Q C 0.916 176.921 176.000 0.008 0.000 0.970 17 Q CA 0.781 56.589 55.803 0.009 0.000 0.888 17 Q CB -0.134 28.612 28.738 0.013 0.000 0.951 17 Q HN 0.373 nan 8.270 nan 0.000 0.469 18 N N 0.331 119.041 118.700 0.017 0.000 2.521 18 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 18 N C -0.250 175.268 175.510 0.013 0.000 1.146 18 N CA 0.015 53.079 53.050 0.023 0.000 0.893 18 N CB 0.402 38.915 38.487 0.042 0.000 0.975 18 N HN 0.138 nan 8.380 nan 0.000 0.451 19 S N -0.544 115.158 115.700 0.003 0.000 2.614 19 S HA 0.178 4.648 4.470 -0.000 0.000 0.265 19 S C 0.361 174.944 174.600 -0.028 0.000 1.303 19 S CA -0.855 57.341 58.200 -0.006 0.000 1.000 19 S CB 1.670 64.868 63.200 -0.004 0.000 0.935 19 S HN 0.207 nan 8.310 nan 0.000 0.551 20 R N -0.115 120.363 120.500 -0.036 0.000 2.707 20 R HA 0.344 4.684 4.340 -0.000 0.000 0.270 20 R C -0.888 175.353 176.300 -0.098 0.000 1.083 20 R CA -0.561 55.502 56.100 -0.062 0.000 1.182 20 R CB 0.227 30.496 30.300 -0.053 0.000 1.084 20 R HN 0.590 nan 8.270 nan 0.000 0.528 21 V N 5.410 125.246 119.914 -0.130 0.000 2.439 21 V HA 0.137 4.257 4.120 -0.000 0.000 0.271 21 V C -1.647 174.311 176.094 -0.227 0.000 1.040 21 V CA -1.264 60.922 62.300 -0.190 0.000 1.002 21 V CB 0.417 32.126 31.823 -0.191 0.000 1.000 21 V HN 0.850 nan 8.190 nan 0.000 0.477 22 P HA -0.050 nan 4.420 nan 0.000 0.268 22 P C 0.854 177.942 177.300 -0.353 0.000 1.189 22 P CA 0.404 63.289 63.100 -0.360 0.000 0.771 22 P CB 0.745 32.078 31.700 -0.612 0.000 0.822 23 A N 4.387 127.114 122.820 -0.156 0.000 1.873 23 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 23 A C 2.106 179.683 177.584 -0.013 0.000 1.193 23 A CA 2.081 54.090 52.037 -0.045 0.000 0.629 23 A CB -1.783 17.250 19.000 0.054 0.000 0.826 23 A HN 0.863 nan 8.150 nan 0.000 0.447 24 W N -0.047 121.251 121.300 -0.003 0.000 2.392 24 W HA -0.074 4.586 4.660 -0.000 0.000 0.279 24 W C 1.340 177.857 176.519 -0.003 0.000 1.225 24 W CA 1.265 58.609 57.345 -0.003 0.000 1.233 24 W CB -1.301 28.159 29.460 -0.002 0.000 1.122 24 W HN 0.132 nan 8.180 nan 0.000 0.561 25 V N 2.238 121.900 119.914 -0.420 0.000 2.490 25 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 25 V C 2.739 178.773 176.094 -0.101 0.000 1.061 25 V CA 2.018 64.118 62.300 -0.334 0.000 1.064 25 V CB -0.710 30.774 31.823 -0.564 0.000 0.670 25 V HN 0.081 nan 8.190 nan 0.000 0.461 26 M N -0.685 118.862 119.600 -0.087 0.000 2.099 26 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 26 M C 2.218 178.527 176.300 0.015 0.000 1.067 26 M CA 1.819 57.097 55.300 -0.037 0.000 1.124 26 M CB -1.127 31.450 32.600 -0.039 0.000 1.353 26 M HN 0.279 nan 8.290 nan 0.000 0.410 27 L N -0.307 120.948 121.223 0.054 0.000 2.046 27 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 27 L C 2.656 179.575 176.870 0.082 0.000 1.077 27 L CA 1.250 56.134 54.840 0.072 0.000 0.747 27 L CB -0.745 41.375 42.059 0.101 0.000 0.896 27 L HN 0.335 nan 8.230 nan 0.000 0.432 28 K N 0.124 120.599 120.400 0.126 0.000 2.057 28 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 28 K C 1.945 178.593 176.600 0.079 0.000 1.050 28 K CA 1.847 58.212 56.287 0.129 0.000 0.935 28 K CB -0.002 32.637 32.500 0.232 0.000 0.715 28 K HN 0.391 nan 8.250 nan 0.000 0.439 29 T N -1.463 113.123 114.554 0.054 0.000 3.129 29 T HA 0.014 4.364 4.350 -0.000 0.000 0.251 29 T C -0.051 174.662 174.700 0.022 0.000 1.117 29 T CA 0.259 62.378 62.100 0.030 0.000 1.034 29 T CB -0.103 68.770 68.868 0.008 0.000 0.968 29 T HN 0.200 nan 8.240 nan 0.000 0.526 30 D N 2.187 122.602 120.400 0.026 0.000 2.686 30 D HA -0.169 4.471 4.640 -0.000 0.000 0.235 30 D C 0.283 176.589 176.300 0.010 0.000 1.160 30 D CA 1.051 55.063 54.000 0.019 0.000 0.645 30 D CB -1.046 39.766 40.800 0.020 0.000 1.039 30 D HN 0.735 nan 8.370 nan 0.000 0.423 36 N N 1.684 120.181 118.700 -0.338 0.000 2.602 36 N HA 0.088 4.828 4.740 -0.000 0.000 0.238 36 N C 0.387 175.757 175.510 -0.234 0.000 1.084 36 N CA -0.041 52.840 53.050 -0.281 0.000 0.952 36 N CB 0.404 38.805 38.487 -0.143 0.000 1.244 36 N HN 0.496 nan 8.380 nan 0.000 0.512 37 H N 1.332 120.390 119.070 -0.020 0.000 2.543 37 H HA 0.003 4.559 4.556 0.000 0.000 0.286 37 H C 0.362 175.684 175.328 -0.010 0.000 1.037 37 H CA 1.038 57.077 56.048 -0.015 0.000 1.250 37 H CB 0.470 30.224 29.762 -0.015 0.000 1.373 37 H HN 0.393 nan 8.280 nan 0.000 0.580 38 K N 1.147 121.582 120.400 0.058 0.000 2.681 38 K HA 0.166 4.486 4.320 -0.000 0.000 0.211 38 K C -0.246 176.368 176.600 0.024 0.000 1.075 38 K CA -0.207 56.106 56.287 0.043 0.000 1.141 38 K CB 0.610 33.132 32.500 0.036 0.000 0.896 38 K HN 0.182 nan 8.250 nan 0.000 0.470 39 R N 1.975 122.485 120.500 0.017 0.000 2.288 39 R HA 0.143 4.483 4.340 -0.000 0.000 0.330 39 R C 0.004 176.326 176.300 0.037 0.000 1.069 39 R CA -0.023 56.088 56.100 0.019 0.000 0.941 39 R CB 0.547 30.849 30.300 0.003 0.000 0.998 39 R HN 0.099 nan 8.270 nan 0.000 0.452 40 R N 1.971 122.502 120.500 0.053 0.000 2.589 40 R HA 0.211 4.551 4.340 -0.000 0.000 0.293 40 R C -1.122 175.247 176.300 0.115 0.000 0.963 40 R CA -0.783 55.356 56.100 0.066 0.000 0.905 40 R CB 1.107 31.438 30.300 0.052 0.000 1.144 40 R HN 0.525 nan 8.270 nan 0.000 0.459 41 H N 3.778 122.830 119.070 -0.031 0.000 2.492 41 H HA 0.149 4.705 4.556 -0.000 0.000 0.345 41 H C 0.827 176.107 175.328 -0.079 0.000 1.136 41 H CA -0.754 55.245 56.048 -0.081 0.000 1.202 41 H CB 0.741 30.381 29.762 -0.205 0.000 1.524 41 H HN 0.727 nan 8.280 nan 0.000 0.506 42 W N 4.481 125.498 121.300 -0.471 0.000 2.338 42 W HA -0.148 4.512 4.660 0.000 0.000 0.304 42 W C 1.118 177.492 176.519 -0.242 0.000 1.212 42 W CA 1.035 58.190 57.345 -0.316 0.000 1.264 42 W CB -0.385 28.891 29.460 -0.307 0.000 1.142 42 W HN 0.554 nan 8.180 nan 0.000 0.512 43 R N 0.285 120.022 120.500 -1.271 0.000 2.055 43 R HA -0.007 4.333 4.340 -0.000 0.000 0.221 43 R C 2.731 178.850 176.300 -0.301 0.000 1.154 43 R CA 0.524 56.110 56.100 -0.857 0.000 0.975 43 R CB -0.242 29.213 30.300 -1.410 0.000 0.869 43 R HN -0.205 nan 8.270 nan 0.000 0.437 44 R N 0.896 121.331 120.500 -0.107 0.000 2.105 44 R HA -0.002 4.338 4.340 -0.000 0.000 0.239 44 R C 0.635 176.912 176.300 -0.039 0.000 1.135 44 R CA 0.951 57.021 56.100 -0.051 0.000 0.967 44 R CB -0.748 29.522 30.300 -0.051 0.000 0.861 44 R HN 0.345 nan 8.270 nan 0.000 0.442 45 N N 0.464 119.151 118.700 -0.023 0.000 2.604 45 N HA 0.117 4.857 4.740 -0.000 0.000 0.297 45 N C -1.024 174.483 175.510 -0.004 0.000 1.266 45 N CA -0.377 52.670 53.050 -0.006 0.000 0.961 45 N CB 0.989 39.486 38.487 0.018 0.000 1.166 45 N HN -0.121 nan 8.380 nan 0.000 0.601 46 D N -0.253 120.152 120.400 0.008 0.000 2.890 46 D HA 0.186 4.826 4.640 -0.000 0.000 0.233 46 D C -0.562 175.749 176.300 0.019 0.000 1.306 46 D CA -0.404 53.605 54.000 0.015 0.000 0.929 46 D CB 1.080 41.886 40.800 0.010 0.000 1.512 46 D HN 0.478 nan 8.370 nan 0.000 0.568 47 T N 0.833 115.401 114.554 0.025 0.000 2.770 47 T HA 0.452 4.802 4.350 -0.000 0.000 0.281 47 T C 0.363 175.074 174.700 0.018 0.000 0.981 47 T CA -0.545 61.569 62.100 0.023 0.000 0.955 47 T CB 0.785 69.669 68.868 0.027 0.000 1.060 47 T HN 0.153 nan 8.240 nan 0.000 0.531 48 D N 0.237 120.646 120.400 0.016 0.000 2.423 48 D HA 0.532 5.172 4.640 -0.000 0.000 0.255 48 D C 0.295 176.603 176.300 0.012 0.000 1.174 48 D CA 0.026 54.033 54.000 0.013 0.000 1.008 48 D CB 0.311 41.118 40.800 0.011 0.000 1.101 48 D HN 0.862 nan 8.370 nan 0.000 0.516 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440