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 1mt1_1_G DATA FIRST_RESID 12 DATA SEQUENCE FKLPNTVSLV AGSSEGETPL NAFDGALLNA GIGNVNLIRI S 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.801 175.800 0.001 0.000 0.967 12 F CA 0.000 58.001 58.000 0.001 0.000 1.383 12 F CB 0.000 39.001 39.000 0.001 0.000 1.145 13 K N 4.568 124.337 120.400 -1.052 0.000 2.610 13 K HA 0.646 4.965 4.320 -0.001 0.000 0.278 13 K C -2.435 173.710 176.600 -0.758 0.000 0.964 13 K CA -1.096 54.733 56.287 -0.764 0.000 0.859 13 K CB 1.949 34.264 32.500 -0.307 0.000 1.434 13 K HN 0.512 nan 8.250 nan 0.000 0.410 14 L N 1.584 122.533 121.223 -0.457 0.000 2.421 14 L HA 0.468 4.807 4.340 -0.001 0.000 0.263 14 L C -2.113 174.658 176.870 -0.165 0.000 1.122 14 L CA -1.605 53.078 54.840 -0.261 0.000 0.804 14 L CB -0.103 41.877 42.059 -0.133 0.000 1.150 14 L HN 0.608 nan 8.230 nan 0.000 0.457 15 P HA 0.116 nan 4.420 nan 0.000 0.266 15 P C -0.595 176.668 177.300 -0.060 0.000 1.195 15 P CA 0.167 63.222 63.100 -0.073 0.000 0.768 15 P CB 0.366 32.038 31.700 -0.047 0.000 0.838 16 N N -1.265 117.405 118.700 -0.051 0.000 2.170 16 N HA 0.080 4.819 4.740 -0.001 0.000 0.222 16 N C -0.577 174.916 175.510 -0.028 0.000 1.218 16 N CA -0.290 52.736 53.050 -0.040 0.000 0.889 16 N CB 0.058 38.520 38.487 -0.043 0.000 1.083 16 N HN 0.375 nan 8.380 nan 0.000 0.520 17 T N -1.675 112.863 114.554 -0.026 0.000 2.900 17 T HA 0.702 5.052 4.350 -0.001 0.000 0.295 17 T C -0.723 173.967 174.700 -0.017 0.000 1.044 17 T CA -0.832 61.256 62.100 -0.020 0.000 0.995 17 T CB 1.927 70.784 68.868 -0.019 0.000 1.072 17 T HN 0.272 nan 8.240 nan 0.000 0.473 18 V N -0.466 119.440 119.914 -0.013 0.000 2.623 18 V HA 0.872 4.991 4.120 -0.001 0.000 0.304 18 V C -0.652 175.436 176.094 -0.010 0.000 1.054 18 V CA -0.701 61.593 62.300 -0.011 0.000 0.882 18 V CB 1.572 33.390 31.823 -0.008 0.000 1.002 18 V HN 1.033 nan 8.190 nan 0.000 0.424 19 S N 5.813 121.508 115.700 -0.010 0.000 2.502 19 S HA 0.732 5.201 4.470 -0.001 0.000 0.304 19 S C -0.513 174.081 174.600 -0.010 0.000 1.097 19 S CA -0.630 57.563 58.200 -0.010 0.000 1.045 19 S CB 1.499 64.692 63.200 -0.012 0.000 1.019 19 S HN 0.773 nan 8.310 nan 0.000 0.481 20 L N 3.857 125.074 121.223 -0.009 0.000 2.264 20 L HA 0.678 5.017 4.340 -0.001 0.000 0.289 20 L C -0.141 176.722 176.870 -0.013 0.000 1.044 20 L CA -0.711 54.123 54.840 -0.009 0.000 0.807 20 L CB 0.917 42.972 42.059 -0.007 0.000 1.192 20 L HN 0.492 nan 8.230 nan 0.000 0.425 21 V N 0.608 120.512 119.914 -0.016 0.000 3.102 21 V HA 1.049 5.169 4.120 -0.001 0.000 0.312 21 V C -0.565 175.514 176.094 -0.025 0.000 1.135 21 V CA -0.640 61.646 62.300 -0.022 0.000 1.022 21 V CB 1.892 33.698 31.823 -0.029 0.000 1.056 21 V HN 0.862 nan 8.190 nan 0.000 0.436 22 A N 0.543 123.345 122.820 -0.029 0.000 2.605 22 A HA 1.048 5.367 4.320 -0.001 0.000 0.294 22 A C -0.278 177.283 177.584 -0.038 0.000 1.062 22 A CA -0.044 51.974 52.037 -0.031 0.000 0.682 22 A CB 1.483 20.471 19.000 -0.019 0.000 1.278 22 A HN 2.534 nan 8.150 nan 0.000 0.410 23 G N -0.422 108.351 108.800 -0.045 0.000 2.523 23 G HA2 0.797 4.757 3.960 -0.001 0.000 0.291 23 G HA3 0.797 4.757 3.960 -0.001 0.000 0.291 23 G C -0.787 174.085 174.900 -0.046 0.000 1.450 23 G CA 0.361 45.433 45.100 -0.048 0.000 0.790 23 G HN 2.076 nan 8.290 nan 0.000 0.496 24 S N -1.493 114.184 115.700 -0.037 0.000 2.618 24 S HA 0.916 5.385 4.470 -0.001 0.000 0.277 24 S C -0.693 173.892 174.600 -0.025 0.000 1.138 24 S CA -0.131 58.054 58.200 -0.026 0.000 0.844 24 S CB 1.959 65.152 63.200 -0.012 0.000 1.127 24 S HN 2.051 nan 8.310 nan 0.000 0.474 25 S N -0.127 115.565 115.700 -0.014 0.000 2.578 25 S HA 0.552 5.022 4.470 -0.001 0.000 0.272 25 S C -1.693 172.910 174.600 0.005 0.000 1.145 25 S CA -0.514 57.681 58.200 -0.009 0.000 0.835 25 S CB 1.668 64.857 63.200 -0.019 0.000 1.104 25 S HN 0.930 nan 8.310 nan 0.000 0.458 26 E N 0.405 120.609 120.200 0.005 0.000 2.280 26 E HA 0.813 5.162 4.350 -0.001 0.000 0.261 26 E C -0.003 176.606 176.600 0.015 0.000 1.088 26 E CA 0.403 56.809 56.400 0.011 0.000 0.915 26 E CB 1.505 31.210 29.700 0.007 0.000 1.141 26 E HN 1.053 nan 8.360 nan 0.000 0.433 27 G N 0.867 109.678 108.800 0.019 0.000 2.473 27 G HA2 0.110 4.069 3.960 -0.001 0.000 0.298 27 G HA3 0.110 4.069 3.960 -0.001 0.000 0.298 27 G C -0.380 174.533 174.900 0.022 0.000 1.575 27 G CA -0.518 44.596 45.100 0.023 0.000 0.846 27 G HN 0.509 nan 8.290 nan 0.000 0.585 28 E N -0.726 119.485 120.200 0.019 0.000 2.204 28 E HA 0.018 4.368 4.350 -0.001 0.000 0.194 28 E C 1.386 177.996 176.600 0.018 0.000 0.989 28 E CA 1.537 57.947 56.400 0.016 0.000 0.824 28 E CB 0.158 29.866 29.700 0.013 0.000 0.756 28 E HN 0.653 nan 8.360 nan 0.000 0.477 29 T N -3.829 110.739 114.554 0.024 0.000 2.896 29 T HA 0.265 4.614 4.350 -0.001 0.000 0.297 29 T C -2.493 172.228 174.700 0.034 0.000 1.108 29 T CA -2.107 60.007 62.100 0.023 0.000 1.004 29 T CB 1.964 70.844 68.868 0.020 0.000 1.159 29 T HN -0.360 nan 8.240 nan 0.000 0.499 30 P HA -0.054 nan 4.420 nan 0.000 0.216 30 P C 1.579 178.921 177.300 0.070 0.000 1.153 30 P CA 0.413 63.536 63.100 0.039 0.000 0.858 30 P CB 0.042 31.746 31.700 0.008 0.000 0.789 31 L N -0.577 120.676 121.223 0.050 0.000 2.093 31 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 31 L C 1.784 178.736 176.870 0.137 0.000 1.085 31 L CA 1.839 56.729 54.840 0.084 0.000 0.755 31 L CB -1.145 40.937 42.059 0.038 0.000 0.904 31 L HN -0.069 nan 8.230 nan 0.000 0.435 32 N N -0.399 118.352 118.700 0.086 0.000 2.270 32 N HA -0.077 4.663 4.740 -0.001 0.000 0.181 32 N C 1.746 177.301 175.510 0.074 0.000 1.016 32 N CA 1.228 54.321 53.050 0.071 0.000 0.870 32 N CB -0.072 38.440 38.487 0.043 0.000 0.979 32 N HN 0.463 nan 8.380 nan 0.000 0.431 33 A N 0.668 123.541 122.820 0.087 0.000 1.897 33 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 33 A C 2.024 179.670 177.584 0.103 0.000 1.181 33 A CA 0.626 52.709 52.037 0.076 0.000 0.620 33 A CB -0.786 18.258 19.000 0.073 0.000 0.821 33 A HN 0.251 nan 8.150 nan 0.000 0.443 34 F N 1.313 121.263 119.950 0.000 0.000 2.102 34 F HA -0.184 4.342 4.527 -0.000 0.000 0.298 34 F C 1.899 177.699 175.800 0.000 0.000 1.105 34 F CA 2.162 60.162 58.000 0.000 0.000 1.239 34 F CB -0.348 38.652 39.000 0.000 0.000 0.991 34 F HN 0.353 nan 8.300 nan 0.000 0.474 35 D N -0.216 120.241 120.400 0.095 0.000 2.123 35 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 35 D C 2.432 178.686 176.300 -0.077 0.000 0.992 35 D CA 1.687 55.682 54.000 -0.008 0.000 0.833 35 D CB -0.857 39.983 40.800 0.067 0.000 0.954 35 D HN 0.358 nan 8.370 nan 0.000 0.455 36 G N -0.180 108.596 108.800 -0.040 0.000 2.422 36 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.218 36 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.218 36 G C 1.689 176.539 174.900 -0.082 0.000 1.140 36 G CA 1.010 46.083 45.100 -0.045 0.000 0.775 36 G HN 0.433 nan 8.290 nan 0.000 0.545 37 A N 0.624 123.369 122.820 -0.124 0.000 1.930 37 A HA 0.158 4.477 4.320 -0.001 0.000 0.217 37 A C 2.403 179.866 177.584 -0.203 0.000 1.175 37 A CA 1.010 52.956 52.037 -0.150 0.000 0.627 37 A CB -0.325 18.578 19.000 -0.163 0.000 0.815 37 A HN 0.338 nan 8.150 nan 0.000 0.443 38 L N -0.744 120.295 121.223 -0.307 0.000 2.046 38 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 38 L C 2.585 179.367 176.870 -0.147 0.000 1.077 38 L CA 1.126 55.804 54.840 -0.271 0.000 0.747 38 L CB -0.717 41.147 42.059 -0.324 0.000 0.896 38 L HN 0.363 nan 8.230 nan 0.000 0.432 39 L N -0.127 121.027 121.223 -0.115 0.000 2.046 39 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 39 L C 2.505 179.339 176.870 -0.061 0.000 1.077 39 L CA 1.434 56.232 54.840 -0.070 0.000 0.747 39 L CB -0.661 41.368 42.059 -0.051 0.000 0.896 39 L HN 0.432 nan 8.230 nan 0.000 0.432 40 N N 0.130 118.791 118.700 -0.065 0.000 2.289 40 N HA -0.166 4.573 4.740 -0.001 0.000 0.184 40 N C 1.668 177.147 175.510 -0.052 0.000 1.016 40 N CA 1.177 54.197 53.050 -0.051 0.000 0.872 40 N CB 0.209 38.666 38.487 -0.049 0.000 0.973 40 N HN 0.335 nan 8.380 nan 0.000 0.433 41 A N -0.193 122.586 122.820 -0.068 0.000 2.072 41 A HA 0.278 4.597 4.320 -0.001 0.000 0.216 41 A C 1.548 179.103 177.584 -0.050 0.000 1.156 41 A CA 1.222 53.223 52.037 -0.061 0.000 0.701 41 A CB -0.197 18.755 19.000 -0.080 0.000 0.816 41 A HN 0.444 nan 8.150 nan 0.000 0.458 42 G N -0.633 108.137 108.800 -0.051 0.000 2.179 42 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 42 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 42 G C 0.471 175.347 174.900 -0.040 0.000 0.990 42 G CA 0.188 45.265 45.100 -0.039 0.000 0.646 42 G HN 1.232 nan 8.290 nan 0.000 0.517 43 I N -2.127 118.411 120.570 -0.053 0.000 3.424 43 I HA 0.623 4.793 4.170 -0.001 0.000 0.339 43 I C 1.332 177.416 176.117 -0.055 0.000 1.549 43 I CA 0.124 61.396 61.300 -0.047 0.000 1.049 43 I CB 0.346 38.319 38.000 -0.044 0.000 1.439 43 I HN 0.018 nan 8.210 nan 0.000 0.500 44 G N 1.399 110.165 108.800 -0.056 0.000 2.650 44 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.214 44 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.214 44 G C 0.803 175.687 174.900 -0.027 0.000 1.136 44 G CA 0.130 45.197 45.100 -0.055 0.000 0.789 44 G HN 0.417 nan 8.290 nan 0.000 0.536 45 N N 0.262 118.950 118.700 -0.019 0.000 2.275 45 N HA 0.172 4.911 4.740 -0.001 0.000 0.236 45 N C -0.053 175.456 175.510 -0.002 0.000 1.154 45 N CA 0.032 53.078 53.050 -0.008 0.000 0.866 45 N CB 1.519 40.002 38.487 -0.008 0.000 1.093 45 N HN 0.290 nan 8.380 nan 0.000 0.515 46 V N -2.457 117.456 119.914 -0.002 0.000 3.074 46 V HA 0.565 4.685 4.120 -0.001 0.000 0.314 46 V C -0.236 175.867 176.094 0.015 0.000 1.117 46 V CA -1.179 61.123 62.300 0.004 0.000 1.014 46 V CB 2.198 34.021 31.823 -0.000 0.000 1.057 46 V HN -0.109 nan 8.190 nan 0.000 0.438 47 N N 2.497 121.208 118.700 0.019 0.000 2.420 47 N HA 0.448 5.188 4.740 -0.001 0.000 0.249 47 N C -0.713 174.816 175.510 0.032 0.000 1.033 47 N CA -0.105 52.963 53.050 0.029 0.000 0.944 47 N CB 1.281 39.783 38.487 0.025 0.000 1.113 47 N HN 0.653 nan 8.380 nan 0.000 0.502 48 L N 3.396 124.647 121.223 0.048 0.000 2.319 48 L HA 0.354 4.694 4.340 -0.001 0.000 0.280 48 L C 0.245 177.144 176.870 0.049 0.000 1.099 48 L CA -0.380 54.491 54.840 0.051 0.000 0.828 48 L CB 0.796 42.902 42.059 0.078 0.000 1.150 48 L HN 0.242 nan 8.230 nan 0.000 0.442 49 I N 4.387 124.979 120.570 0.037 0.000 2.337 49 I HA 0.253 4.423 4.170 -0.001 0.000 0.285 49 I C 0.469 176.606 176.117 0.033 0.000 1.041 49 I CA -0.331 60.988 61.300 0.032 0.000 1.199 49 I CB 1.025 39.040 38.000 0.025 0.000 1.370 49 I HN 0.658 nan 8.210 nan 0.000 0.470 50 R N 7.239 127.761 120.500 0.036 0.000 2.484 50 R HA 0.286 4.625 4.340 -0.001 0.000 0.293 50 R C -0.235 176.081 176.300 0.026 0.000 1.023 50 R CA -0.049 56.072 56.100 0.035 0.000 1.037 50 R CB 0.441 30.762 30.300 0.035 0.000 0.951 50 R HN 0.659 nan 8.270 nan 0.000 0.418 51 I N 1.342 121.926 120.570 0.024 0.000 2.460 51 I HA 0.518 4.688 4.170 -0.001 0.000 0.298 51 I C -0.377 175.751 176.117 0.018 0.000 0.989 51 I CA -0.708 60.604 61.300 0.020 0.000 1.173 51 I CB 2.129 40.139 38.000 0.018 0.000 1.338 51 I HN 0.605 nan 8.210 nan 0.000 0.456 52 S N 0.000 115.709 115.700 0.015 0.000 0.000 52 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 52 S CA 0.000 58.208 58.200 0.013 0.000 0.000 52 S CB 0.000 63.207 63.200 0.011 0.000 0.000 52 S HN 0.000 nan 8.310 nan 0.000 0.000