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 1kc8_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR 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 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 K N 1.656 122.053 120.400 -0.005 0.000 2.389 2 K HA 0.271 4.591 4.320 -0.000 0.000 0.261 2 K C 0.181 176.779 176.600 -0.004 0.000 1.014 2 K CA -0.648 55.636 56.287 -0.005 0.000 0.920 2 K CB 2.003 34.501 32.500 -0.004 0.000 1.149 2 K HN 0.803 nan 8.250 nan 0.000 0.444 3 K N 0.475 120.871 120.400 -0.005 0.000 2.144 3 K HA 0.319 4.639 4.320 -0.000 0.000 0.270 3 K C 0.141 176.739 176.600 -0.003 0.000 1.005 3 K CA -0.439 55.846 56.287 -0.004 0.000 0.932 3 K CB 1.003 33.500 32.500 -0.005 0.000 1.021 3 K HN 0.453 nan 8.250 nan 0.000 0.462 4 S N 1.325 117.024 115.700 -0.002 0.000 2.707 4 S HA 0.125 4.595 4.470 -0.000 0.000 0.276 4 S C 0.993 175.593 174.600 -0.001 0.000 1.179 4 S CA -0.768 57.431 58.200 -0.001 0.000 0.992 4 S CB 1.544 64.744 63.200 -0.000 0.000 1.030 4 S HN 0.846 nan 8.310 nan 0.000 0.554 5 K N 0.222 120.622 120.400 -0.001 0.000 2.063 5 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 5 K C 2.173 178.774 176.600 0.001 0.000 1.048 5 K CA 1.348 57.635 56.287 -0.001 0.000 0.928 5 K CB -0.837 31.663 32.500 -0.000 0.000 0.713 5 K HN 0.731 nan 8.250 nan 0.000 0.442 6 A N 0.425 123.246 122.820 0.001 0.000 1.855 6 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 6 A C 2.208 179.794 177.584 0.003 0.000 1.191 6 A CA 2.115 54.153 52.037 0.003 0.000 0.613 6 A CB -1.089 17.912 19.000 0.003 0.000 0.829 6 A HN 0.398 nan 8.150 nan 0.000 0.442 7 T N -0.307 114.249 114.554 0.002 0.000 2.665 7 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 7 T C 1.987 176.688 174.700 0.002 0.000 1.035 7 T CA 1.968 64.069 62.100 0.003 0.000 1.151 7 T CB -0.227 68.642 68.868 0.002 0.000 0.862 7 T HN 0.610 nan 8.240 nan 0.000 0.438 8 K N 0.780 121.180 120.400 0.000 0.000 2.097 8 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 8 K C 2.210 178.811 176.600 0.001 0.000 1.049 8 K CA 1.266 57.552 56.287 -0.001 0.000 0.933 8 K CB 0.012 32.511 32.500 -0.003 0.000 0.717 8 K HN 0.241 nan 8.250 nan 0.000 0.442 9 K N 0.006 120.407 120.400 0.002 0.000 2.057 9 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 9 K C 2.268 178.872 176.600 0.006 0.000 1.050 9 K CA 1.369 57.659 56.287 0.004 0.000 0.935 9 K CB -0.051 32.452 32.500 0.005 0.000 0.715 9 K HN 0.114 nan 8.250 nan 0.000 0.439 10 R N 0.801 121.305 120.500 0.007 0.000 2.073 10 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 10 R C 2.375 178.682 176.300 0.010 0.000 1.134 10 R CA 1.214 57.320 56.100 0.009 0.000 0.952 10 R CB -0.427 29.878 30.300 0.009 0.000 0.850 10 R HN 0.154 nan 8.270 nan 0.000 0.433 11 L N 0.168 121.396 121.223 0.008 0.000 2.083 11 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 11 L C 2.689 179.565 176.870 0.009 0.000 1.083 11 L CA 1.188 56.033 54.840 0.009 0.000 0.752 11 L CB -0.652 41.410 42.059 0.003 0.000 0.899 11 L HN 0.284 nan 8.230 nan 0.000 0.433 12 A N 0.258 123.082 122.820 0.007 0.000 1.883 12 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 12 A C 2.411 180.002 177.584 0.012 0.000 1.186 12 A CA 2.101 54.142 52.037 0.007 0.000 0.624 12 A CB -0.490 18.514 19.000 0.005 0.000 0.822 12 A HN 0.328 nan 8.150 nan 0.000 0.444 13 K N -0.373 120.034 120.400 0.013 0.000 2.063 13 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 13 K C 1.919 178.531 176.600 0.019 0.000 1.048 13 K CA 1.477 57.774 56.287 0.016 0.000 0.928 13 K CB -0.347 32.162 32.500 0.015 0.000 0.713 13 K HN 0.468 nan 8.250 nan 0.000 0.442 14 L N 0.848 122.082 121.223 0.020 0.000 2.079 14 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 14 L C 2.254 179.141 176.870 0.029 0.000 1.081 14 L CA 1.674 56.529 54.840 0.025 0.000 0.752 14 L CB -0.480 41.594 42.059 0.026 0.000 0.896 14 L HN 0.367 nan 8.230 nan 0.000 0.433 15 D N -0.159 120.256 120.400 0.025 0.000 2.117 15 D HA -0.229 4.411 4.640 -0.000 0.000 0.198 15 D C 1.947 178.264 176.300 0.028 0.000 0.982 15 D CA 1.370 55.387 54.000 0.028 0.000 0.828 15 D CB -0.067 40.745 40.800 0.019 0.000 0.967 15 D HN 0.225 nan 8.370 nan 0.000 0.464 16 N N -0.672 118.042 118.700 0.024 0.000 2.188 16 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 16 N C 1.617 177.143 175.510 0.026 0.000 1.018 16 N CA 0.568 53.633 53.050 0.025 0.000 0.858 16 N CB 0.029 38.530 38.487 0.023 0.000 0.989 16 N HN 0.301 nan 8.380 nan 0.000 0.426 17 Q N 0.054 119.869 119.800 0.025 0.000 2.437 17 Q HA -0.026 4.314 4.340 -0.000 0.000 0.210 17 Q C 0.834 176.848 176.000 0.024 0.000 0.972 17 Q CA 0.541 56.358 55.803 0.024 0.000 0.903 17 Q CB -0.169 28.584 28.738 0.024 0.000 0.967 17 Q HN 0.432 nan 8.270 nan 0.000 0.486 18 N N 0.967 119.685 118.700 0.030 0.000 2.434 18 N HA -0.026 4.714 4.740 -0.000 0.000 0.196 18 N C -0.148 175.381 175.510 0.032 0.000 1.183 18 N CA -0.332 52.739 53.050 0.036 0.000 0.849 18 N CB 0.424 38.942 38.487 0.052 0.000 0.992 18 N HN 0.131 nan 8.380 nan 0.000 0.460 19 S N -0.453 115.261 115.700 0.023 0.000 2.707 19 S HA 0.305 4.775 4.470 -0.000 0.000 0.276 19 S C 0.111 174.712 174.600 0.001 0.000 1.179 19 S CA -0.826 57.385 58.200 0.019 0.000 0.992 19 S CB 2.112 65.326 63.200 0.024 0.000 1.030 19 S HN 0.210 nan 8.310 nan 0.000 0.554 20 R N -0.099 120.398 120.500 -0.005 0.000 2.532 20 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 20 R C -1.017 175.255 176.300 -0.048 0.000 1.032 20 R CA -0.770 55.312 56.100 -0.030 0.000 1.089 20 R CB 0.775 31.059 30.300 -0.026 0.000 1.098 20 R HN 0.610 nan 8.270 nan 0.000 0.526 21 V N 5.627 125.491 119.914 -0.084 0.000 2.458 21 V HA 0.086 4.206 4.120 -0.000 0.000 0.287 21 V C -1.664 174.342 176.094 -0.146 0.000 1.009 21 V CA -0.964 61.257 62.300 -0.131 0.000 1.091 21 V CB 0.261 31.990 31.823 -0.156 0.000 0.960 21 V HN 0.824 nan 8.190 nan 0.000 0.476 22 P HA 0.021 nan 4.420 nan 0.000 0.265 22 P C 0.757 177.924 177.300 -0.222 0.000 1.187 22 P CA 0.242 63.259 63.100 -0.138 0.000 0.766 22 P CB 0.892 32.554 31.700 -0.063 0.000 0.820 23 A N 5.243 128.043 122.820 -0.033 0.000 1.927 23 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 23 A C 2.026 179.613 177.584 0.004 0.000 1.185 23 A CA 1.897 53.931 52.037 -0.005 0.000 0.639 23 A CB -1.730 17.309 19.000 0.065 0.000 0.820 23 A HN 0.855 nan 8.150 nan 0.000 0.451 24 W N -0.014 121.286 121.300 -0.000 0.000 2.374 24 W HA -0.077 4.583 4.660 -0.000 0.000 0.288 24 W C 1.264 177.783 176.519 0.001 0.000 1.218 24 W CA 1.363 58.708 57.345 0.001 0.000 1.245 24 W CB -1.268 28.192 29.460 0.001 0.000 1.126 24 W HN 0.133 nan 8.180 nan 0.000 0.545 25 V N 2.220 121.614 119.914 -0.867 0.000 2.626 25 V HA -0.310 3.810 4.120 -0.000 0.000 0.252 25 V C 2.739 178.641 176.094 -0.319 0.000 1.067 25 V CA 1.819 63.626 62.300 -0.822 0.000 1.081 25 V CB -0.691 30.552 31.823 -0.967 0.000 0.686 25 V HN 0.063 nan 8.190 nan 0.000 0.468 26 M N -0.553 118.918 119.600 -0.216 0.000 2.132 26 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 26 M C 2.198 178.469 176.300 -0.047 0.000 1.065 26 M CA 1.854 57.089 55.300 -0.108 0.000 1.122 26 M CB -1.054 31.501 32.600 -0.075 0.000 1.365 26 M HN 0.289 nan 8.290 nan 0.000 0.411 27 L N -0.320 120.900 121.223 -0.005 0.000 2.056 27 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 27 L C 2.562 179.460 176.870 0.048 0.000 1.078 27 L CA 1.130 55.992 54.840 0.037 0.000 0.749 27 L CB -0.720 41.387 42.059 0.080 0.000 0.901 27 L HN 0.313 nan 8.230 nan 0.000 0.433 28 K N 0.146 120.588 120.400 0.069 0.000 2.283 28 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 28 K C 1.662 178.280 176.600 0.030 0.000 1.048 28 K CA 1.640 57.980 56.287 0.088 0.000 0.948 28 K CB 0.094 32.701 32.500 0.179 0.000 0.742 28 K HN 0.403 nan 8.250 nan 0.000 0.458 29 T N -2.522 112.023 114.554 -0.015 0.000 3.054 29 T HA 0.092 4.442 4.350 -0.000 0.000 0.255 29 T C -0.071 174.620 174.700 -0.014 0.000 1.035 29 T CA -0.105 61.982 62.100 -0.022 0.000 0.941 29 T CB 0.123 68.959 68.868 -0.054 0.000 1.026 29 T HN 0.150 nan 8.240 nan 0.000 0.533 30 D N 1.997 122.393 120.400 -0.006 0.000 2.811 30 D HA -0.155 4.485 4.640 -0.000 0.000 0.231 30 D C 0.196 176.490 176.300 -0.011 0.000 1.157 30 D CA 1.653 55.651 54.000 -0.003 0.000 0.716 30 D CB -1.307 39.494 40.800 0.003 0.000 1.077 30 D HN 0.857 nan 8.370 nan 0.000 0.428 36 N N 2.335 120.818 118.700 -0.361 0.000 2.558 36 N HA 0.136 4.876 4.740 -0.000 0.000 0.242 36 N C -0.127 175.219 175.510 -0.273 0.000 0.979 36 N CA -0.158 52.733 53.050 -0.265 0.000 0.931 36 N CB 0.617 39.029 38.487 -0.125 0.000 1.122 36 N HN 0.608 nan 8.380 nan 0.000 0.508 37 H N 1.436 120.497 119.070 -0.014 0.000 2.563 37 H HA 0.109 4.665 4.556 0.000 0.000 0.272 37 H C 0.417 175.743 175.328 -0.004 0.000 1.005 37 H CA 0.834 56.876 56.048 -0.010 0.000 1.171 37 H CB 0.571 30.326 29.762 -0.012 0.000 1.351 37 H HN 0.386 nan 8.280 nan 0.000 0.602 38 K N 0.983 121.421 120.400 0.064 0.000 2.498 38 K HA 0.164 4.484 4.320 -0.000 0.000 0.207 38 K C -0.117 176.502 176.600 0.031 0.000 1.033 38 K CA -0.232 56.085 56.287 0.049 0.000 1.138 38 K CB 0.706 33.233 32.500 0.044 0.000 0.860 38 K HN 0.188 nan 8.250 nan 0.000 0.490 39 R N 1.891 122.402 120.500 0.018 0.000 2.449 39 R HA 0.096 4.436 4.340 -0.000 0.000 0.296 39 R C 0.114 176.438 176.300 0.040 0.000 1.047 39 R CA 0.355 56.468 56.100 0.021 0.000 1.018 39 R CB 0.422 30.723 30.300 0.002 0.000 0.962 39 R HN 0.053 nan 8.270 nan 0.000 0.428 40 R N 2.509 123.045 120.500 0.060 0.000 2.473 40 R HA 0.128 4.468 4.340 -0.000 0.000 0.303 40 R C -1.298 175.072 176.300 0.117 0.000 1.002 40 R CA -0.787 55.356 56.100 0.072 0.000 0.884 40 R CB 0.840 31.174 30.300 0.057 0.000 1.173 40 R HN 0.603 nan 8.270 nan 0.000 0.464 41 H N 4.444 123.504 119.070 -0.017 0.000 2.525 41 H HA 0.083 4.639 4.556 -0.000 0.000 0.339 41 H C 0.975 176.276 175.328 -0.044 0.000 1.109 41 H CA -0.279 55.734 56.048 -0.059 0.000 1.352 41 H CB 0.651 30.300 29.762 -0.189 0.000 1.461 41 H HN 0.724 nan 8.280 nan 0.000 0.533 42 W N 4.421 125.404 121.300 -0.530 0.000 2.374 42 W HA -0.106 4.554 4.660 -0.000 0.000 0.288 42 W C 1.196 177.551 176.519 -0.273 0.000 1.218 42 W CA 0.754 57.892 57.345 -0.344 0.000 1.245 42 W CB -0.343 28.925 29.460 -0.321 0.000 1.126 42 W HN 0.559 nan 8.180 nan 0.000 0.545 43 R N 0.257 120.025 120.500 -1.221 0.000 2.064 43 R HA 0.023 4.363 4.340 -0.000 0.000 0.221 43 R C 2.687 178.817 176.300 -0.283 0.000 1.136 43 R CA 0.502 56.112 56.100 -0.817 0.000 0.980 43 R CB -0.192 29.319 30.300 -1.316 0.000 0.876 43 R HN -0.226 nan 8.270 nan 0.000 0.437 44 R N 0.694 121.123 120.500 -0.118 0.000 2.115 44 R HA 0.072 4.412 4.340 -0.000 0.000 0.230 44 R C 0.225 176.505 176.300 -0.033 0.000 1.111 44 R CA 0.725 56.796 56.100 -0.048 0.000 0.976 44 R CB -0.449 29.837 30.300 -0.024 0.000 0.870 44 R HN 0.290 nan 8.270 nan 0.000 0.445 45 N N 0.473 119.159 118.700 -0.024 0.000 2.518 45 N HA 0.113 4.853 4.740 -0.000 0.000 0.284 45 N C -0.998 174.515 175.510 0.005 0.000 1.230 45 N CA -0.372 52.677 53.050 -0.001 0.000 0.941 45 N CB 1.488 39.987 38.487 0.021 0.000 1.219 45 N HN -0.037 nan 8.380 nan 0.000 0.560 46 D N 0.101 120.510 120.400 0.015 0.000 2.787 46 D HA 0.217 4.857 4.640 -0.000 0.000 0.246 46 D C -0.564 175.751 176.300 0.025 0.000 1.150 46 D CA -0.247 53.766 54.000 0.022 0.000 0.864 46 D CB 1.981 42.791 40.800 0.016 0.000 1.481 46 D HN 0.531 nan 8.370 nan 0.000 0.509 47 T N 0.815 115.386 114.554 0.029 0.000 2.849 47 T HA 0.381 4.731 4.350 -0.000 0.000 0.276 47 T C 0.307 175.019 174.700 0.021 0.000 0.971 47 T CA -0.597 61.518 62.100 0.026 0.000 0.949 47 T CB 1.454 70.339 68.868 0.029 0.000 1.093 47 T HN 0.177 nan 8.240 nan 0.000 0.545 48 D N 0.132 120.543 120.400 0.018 0.000 2.451 48 D HA 0.551 5.191 4.640 -0.000 0.000 0.259 48 D C 0.237 176.545 176.300 0.013 0.000 1.201 48 D CA 0.050 54.059 54.000 0.014 0.000 1.028 48 D CB 0.325 41.133 40.800 0.013 0.000 1.095 48 D HN 0.869 nan 8.370 nan 0.000 0.539 49 E N 0.000 120.207 120.200 0.011 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