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 2wpv_1_F DATA FIRST_RESID 7 DATA SEQUENCE GPEHEFVSKF LTLATLTEPK LPKSYTKPLK DVTNLGVPLP TLKYKYK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.958 174.900 0.097 0.000 0.946 7 G CA 0.000 45.134 45.100 0.056 0.000 0.502 8 P HA -0.012 nan 4.420 nan 0.000 0.216 8 P C 1.268 178.653 177.300 0.143 0.000 1.153 8 P CA 1.602 64.759 63.100 0.095 0.000 0.848 8 P CB 0.176 31.909 31.700 0.056 0.000 0.787 9 E N -0.923 119.352 120.200 0.126 0.000 2.072 9 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 9 E C 2.283 179.006 176.600 0.204 0.000 0.985 9 E CA 0.644 57.135 56.400 0.151 0.000 0.801 9 E CB -0.412 29.340 29.700 0.087 0.000 0.750 9 E HN 0.238 nan 8.360 nan 0.000 0.452 10 H N 0.980 120.104 119.070 0.090 0.000 2.352 10 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 10 H C 2.045 177.421 175.328 0.079 0.000 1.097 10 H CA 1.770 57.862 56.048 0.073 0.000 1.311 10 H CB 0.099 29.890 29.762 0.048 0.000 1.377 10 H HN 0.236 nan 8.280 nan 0.000 0.504 11 E N 0.277 120.659 120.200 0.303 0.000 2.077 11 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 11 E C 2.277 178.982 176.600 0.175 0.000 0.989 11 E CA 0.858 57.391 56.400 0.221 0.000 0.800 11 E CB -0.642 29.157 29.700 0.164 0.000 0.746 11 E HN 0.434 nan 8.360 nan 0.000 0.452 12 F N 1.140 121.136 119.950 0.077 0.000 2.102 12 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 12 F C 2.241 178.090 175.800 0.082 0.000 1.105 12 F CA 1.444 59.486 58.000 0.069 0.000 1.239 12 F CB -0.448 38.571 39.000 0.031 0.000 0.991 12 F HN -0.139 nan 8.300 nan 0.000 0.474 13 V N -0.478 119.418 119.914 -0.030 0.000 2.295 13 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 13 V C 2.680 178.698 176.094 -0.127 0.000 1.049 13 V CA 2.020 64.239 62.300 -0.136 0.000 1.024 13 V CB -1.186 30.601 31.823 -0.061 0.000 0.648 13 V HN 0.527 nan 8.190 nan 0.000 0.447 14 S N -0.515 115.129 115.700 -0.092 0.000 2.356 14 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 14 S C 2.126 176.696 174.600 -0.049 0.000 1.032 14 S CA 1.479 59.649 58.200 -0.050 0.000 1.005 14 S CB -0.183 63.039 63.200 0.037 0.000 0.867 14 S HN 0.482 nan 8.310 nan 0.000 0.449 15 K N 0.366 120.729 120.400 -0.062 0.000 2.097 15 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 15 K C 1.796 178.313 176.600 -0.138 0.000 1.050 15 K CA 0.943 57.183 56.287 -0.077 0.000 0.938 15 K CB -0.945 31.528 32.500 -0.045 0.000 0.718 15 K HN 0.549 nan 8.250 nan 0.000 0.442 16 F N 1.739 121.444 119.950 -0.407 0.000 2.134 16 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 16 F C 2.094 177.753 175.800 -0.235 0.000 1.097 16 F CA 0.876 58.621 58.000 -0.425 0.000 1.264 16 F CB -0.202 38.339 39.000 -0.766 0.000 1.001 16 F HN -0.075 nan 8.300 nan 0.000 0.479 17 L N 0.134 121.351 121.223 -0.010 0.000 2.046 17 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 17 L C 2.281 179.087 176.870 -0.107 0.000 1.077 17 L CA 2.449 57.271 54.840 -0.030 0.000 0.747 17 L CB -1.311 40.749 42.059 0.001 0.000 0.896 17 L HN 0.165 nan 8.230 nan 0.000 0.432 18 T N -0.036 114.458 114.554 -0.099 0.000 2.720 18 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 18 T C 1.912 176.536 174.700 -0.126 0.000 1.037 18 T CA 2.055 64.101 62.100 -0.090 0.000 1.144 18 T CB -0.325 68.504 68.868 -0.065 0.000 0.864 18 T HN 0.316 nan 8.240 nan 0.000 0.444 19 L N 0.487 121.598 121.223 -0.186 0.000 2.131 19 L HA 0.133 4.473 4.340 -0.000 0.000 0.206 19 L C 3.014 179.727 176.870 -0.262 0.000 1.087 19 L CA 0.788 55.503 54.840 -0.209 0.000 0.767 19 L CB -0.614 41.308 42.059 -0.229 0.000 0.917 19 L HN 0.206 nan 8.230 nan 0.000 0.441 20 A N -0.006 122.583 122.820 -0.386 0.000 2.019 20 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 20 A C 2.049 179.521 177.584 -0.187 0.000 1.164 20 A CA 2.035 53.850 52.037 -0.370 0.000 0.644 20 A CB -0.660 18.050 19.000 -0.484 0.000 0.805 20 A HN 0.493 nan 8.150 nan 0.000 0.449 21 T N -3.879 110.590 114.554 -0.142 0.000 3.182 21 T HA 0.272 4.622 4.350 -0.000 0.000 0.277 21 T C 1.185 175.841 174.700 -0.074 0.000 1.013 21 T CA 0.307 62.355 62.100 -0.086 0.000 0.900 21 T CB -0.060 68.773 68.868 -0.059 0.000 1.098 21 T HN 0.082 nan 8.240 nan 0.000 0.543 22 L N 3.263 124.433 121.223 -0.088 0.000 2.043 22 L HA 0.100 4.440 4.340 -0.000 0.000 0.212 22 L C 0.865 177.703 176.870 -0.053 0.000 1.075 22 L CA 1.925 56.724 54.840 -0.068 0.000 0.752 22 L CB -0.781 41.233 42.059 -0.075 0.000 0.891 22 L HN 0.654 nan 8.230 nan 0.000 0.432 23 T N -2.744 111.777 114.554 -0.056 0.000 2.908 23 T HA 0.418 4.768 4.350 -0.000 0.000 0.290 23 T C -0.245 174.429 174.700 -0.043 0.000 1.034 23 T CA -0.930 61.144 62.100 -0.044 0.000 1.010 23 T CB 1.136 69.978 68.868 -0.042 0.000 1.068 23 T HN 0.181 nan 8.240 nan 0.000 0.481 24 E N 2.661 122.841 120.200 -0.033 0.000 2.558 24 E HA 0.139 4.489 4.350 -0.000 0.000 0.255 24 E C -2.069 174.510 176.600 -0.036 0.000 0.968 24 E CA -0.835 55.548 56.400 -0.029 0.000 0.939 24 E CB -0.214 29.474 29.700 -0.020 0.000 0.921 24 E HN 0.450 nan 8.360 nan 0.000 0.477 25 P HA -0.091 nan 4.420 nan 0.000 0.267 25 P C 0.545 177.813 177.300 -0.053 0.000 1.200 25 P CA 0.035 63.107 63.100 -0.046 0.000 0.772 25 P CB 0.667 32.344 31.700 -0.039 0.000 0.855 26 K N 2.259 122.619 120.400 -0.068 0.000 2.074 26 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 26 K C 0.132 176.659 176.600 -0.123 0.000 1.048 26 K CA 1.212 57.448 56.287 -0.084 0.000 0.926 26 K CB -0.204 32.241 32.500 -0.093 0.000 0.713 26 K HN 0.392 nan 8.250 nan 0.000 0.444 27 L N 2.638 123.767 121.223 -0.158 0.000 2.265 27 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 27 L C -2.214 174.617 176.870 -0.065 0.000 1.033 27 L CA -2.439 52.261 54.840 -0.233 0.000 0.814 27 L CB 1.283 43.105 42.059 -0.395 0.000 1.203 27 L HN 0.044 nan 8.230 nan 0.000 0.423 28 P HA 0.122 nan 4.420 nan 0.000 0.272 28 P C 0.177 177.531 177.300 0.090 0.000 1.240 28 P CA -0.413 62.722 63.100 0.059 0.000 0.791 28 P CB 0.794 32.544 31.700 0.084 0.000 0.978 29 K N 0.156 120.592 120.400 0.061 0.000 2.280 29 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 29 K C 1.503 178.147 176.600 0.073 0.000 1.047 29 K CA 1.586 57.909 56.287 0.060 0.000 0.942 29 K CB -0.248 32.274 32.500 0.037 0.000 0.739 29 K HN 0.496 nan 8.250 nan 0.000 0.457 30 S N -0.549 115.197 115.700 0.077 0.000 2.575 30 S HA -0.006 4.464 4.470 -0.000 0.000 0.215 30 S C 0.255 174.896 174.600 0.069 0.000 0.966 30 S CA -0.633 57.601 58.200 0.057 0.000 0.911 30 S CB -0.345 62.878 63.200 0.037 0.000 0.780 30 S HN 0.234 nan 8.310 nan 0.000 0.514 31 Y N 3.019 123.321 120.300 0.002 0.000 2.620 31 Y HA 0.346 4.896 4.550 -0.000 0.000 0.330 31 Y C -0.279 175.622 175.900 0.002 0.000 1.186 31 Y CA 0.695 58.796 58.100 0.002 0.000 1.467 31 Y CB 0.360 38.821 38.460 0.002 0.000 1.262 31 Y HN 0.102 nan 8.280 nan 0.000 0.550 32 T N 7.794 121.904 114.554 -0.740 0.000 3.031 32 T HA 0.170 4.520 4.350 -0.000 0.000 0.305 32 T C -1.015 173.297 174.700 -0.647 0.000 0.985 32 T CA -0.984 60.810 62.100 -0.511 0.000 1.008 32 T CB 0.640 69.368 68.868 -0.233 0.000 1.005 32 T HN 0.580 nan 8.240 nan 0.000 0.444 33 K N 4.051 124.161 120.400 -0.482 0.000 2.322 33 K HA 0.318 4.638 4.320 -0.000 0.000 0.283 33 K C -2.378 174.136 176.600 -0.144 0.000 1.042 33 K CA -1.572 54.564 56.287 -0.252 0.000 0.958 33 K CB 0.316 32.801 32.500 -0.024 0.000 0.984 33 K HN 0.176 nan 8.250 nan 0.000 0.473 34 P HA -0.092 nan 4.420 nan 0.000 0.261 34 P C 0.623 177.897 177.300 -0.043 0.000 1.183 34 P CA 0.130 63.188 63.100 -0.070 0.000 0.761 34 P CB 0.551 32.221 31.700 -0.050 0.000 0.785 35 L N 4.435 125.635 121.223 -0.038 0.000 2.081 35 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 35 L C 2.072 178.933 176.870 -0.015 0.000 1.080 35 L CA 1.737 56.562 54.840 -0.024 0.000 0.754 35 L CB -0.242 41.804 42.059 -0.022 0.000 0.893 35 L HN 0.401 nan 8.230 nan 0.000 0.433 36 K N -1.701 118.689 120.400 -0.016 0.000 2.442 36 K HA -0.149 4.171 4.320 -0.000 0.000 0.198 36 K C 0.794 177.390 176.600 -0.006 0.000 1.042 36 K CA 1.424 57.704 56.287 -0.010 0.000 0.958 36 K CB -0.192 32.301 32.500 -0.011 0.000 0.766 36 K HN 0.323 nan 8.250 nan 0.000 0.474 37 D N 1.164 121.560 120.400 -0.007 0.000 2.350 37 D HA 0.038 4.678 4.640 -0.000 0.000 0.213 37 D C -0.084 176.219 176.300 0.006 0.000 1.031 37 D CA 0.116 54.117 54.000 0.001 0.000 0.861 37 D CB 0.432 41.233 40.800 0.002 0.000 0.926 37 D HN -0.031 nan 8.370 nan 0.000 0.520 38 V N 1.897 121.813 119.914 0.004 0.000 2.470 38 V HA 0.076 4.196 4.120 -0.000 0.000 0.276 38 V C 1.613 177.712 176.094 0.007 0.000 1.040 38 V CA 0.647 62.952 62.300 0.009 0.000 1.008 38 V CB 1.237 33.064 31.823 0.006 0.000 0.990 38 V HN 0.214 nan 8.190 nan 0.000 0.477 39 T N 0.162 114.722 114.554 0.010 0.000 2.975 39 T HA 0.200 4.550 4.350 -0.000 0.000 0.257 39 T C 0.506 175.211 174.700 0.008 0.000 1.003 39 T CA -0.202 61.903 62.100 0.008 0.000 0.932 39 T CB 0.160 69.033 68.868 0.009 0.000 1.087 39 T HN 0.474 nan 8.240 nan 0.000 0.512 40 N N 0.732 119.438 118.700 0.010 0.000 2.310 40 N HA 0.398 5.138 4.740 -0.000 0.000 0.292 40 N C -0.223 175.293 175.510 0.010 0.000 1.049 40 N CA -0.579 52.476 53.050 0.010 0.000 0.849 40 N CB 2.119 40.613 38.487 0.011 0.000 1.532 40 N HN 0.140 nan 8.380 nan 0.000 0.479 41 L N 2.296 123.524 121.223 0.008 0.000 2.628 41 L HA 0.329 4.669 4.340 -0.000 0.000 0.229 41 L C 1.441 178.316 176.870 0.008 0.000 1.137 41 L CA 0.199 55.043 54.840 0.007 0.000 0.909 41 L CB -0.723 41.338 42.059 0.004 0.000 1.137 41 L HN 0.860 nan 8.230 nan 0.000 0.470 42 G N 0.740 109.545 108.800 0.009 0.000 2.498 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 42 G C -0.258 174.646 174.900 0.006 0.000 1.170 42 G CA -0.229 44.877 45.100 0.009 0.000 0.944 42 G HN 0.207 nan 8.290 nan 0.000 0.567 43 V N -1.693 118.224 119.914 0.006 0.000 2.815 43 V HA 0.821 4.941 4.120 -0.000 0.000 0.314 43 V C -2.026 174.070 176.094 0.003 0.000 1.064 43 V CA -1.701 60.601 62.300 0.004 0.000 0.952 43 V CB 1.157 32.982 31.823 0.003 0.000 1.020 43 V HN 0.801 nan 8.190 nan 0.000 0.439 44 P HA 0.369 nan 4.420 nan 0.000 0.268 44 P C -0.543 176.757 177.300 0.000 0.000 1.205 44 P CA -0.096 63.004 63.100 0.000 0.000 0.771 44 P CB 0.373 32.072 31.700 -0.001 0.000 0.858 45 L N 4.300 125.524 121.223 0.001 0.000 2.421 45 L HA 0.433 4.773 4.340 -0.000 0.000 0.263 45 L C -1.410 175.460 176.870 0.001 0.000 1.122 45 L CA -1.886 52.955 54.840 0.002 0.000 0.804 45 L CB 0.278 42.339 42.059 0.003 0.000 1.150 45 L HN 0.379 nan 8.230 nan 0.000 0.457 46 P HA 0.129 nan 4.420 nan 0.000 0.274 46 P C -0.604 176.698 177.300 0.002 0.000 1.246 46 P CA -0.411 62.688 63.100 -0.001 0.000 0.795 46 P CB 0.453 32.150 31.700 -0.004 0.000 1.006 47 T N -0.880 113.675 114.554 0.001 0.000 2.813 47 T HA 0.221 4.571 4.350 -0.000 0.000 0.297 47 T C 0.785 175.493 174.700 0.013 0.000 1.036 47 T CA -0.935 61.169 62.100 0.007 0.000 1.044 47 T CB 0.190 69.061 68.868 0.006 0.000 0.993 47 T HN 0.142 nan 8.240 nan 0.000 0.535 48 L N 1.945 123.188 121.223 0.034 0.000 2.464 48 L HA 0.242 4.582 4.340 -0.000 0.000 0.264 48 L C 1.757 178.640 176.870 0.021 0.000 1.199 48 L CA 0.167 55.040 54.840 0.056 0.000 0.818 48 L CB 0.788 42.916 42.059 0.115 0.000 1.102 48 L HN 1.006 nan 8.230 nan 0.000 0.473 49 K N 0.619 120.995 120.400 -0.040 0.000 2.505 49 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 49 K C -0.708 175.711 176.600 -0.302 0.000 1.025 49 K CA 0.405 56.577 56.287 -0.192 0.000 1.086 49 K CB 0.084 32.403 32.500 -0.303 0.000 0.840 49 K HN 0.302 nan 8.250 nan 0.000 0.514 50 Y N 1.801 122.118 120.300 0.028 0.000 2.536 50 Y HA 0.235 4.785 4.550 -0.000 0.000 0.347 50 Y C -0.027 175.903 175.900 0.049 0.000 1.000 50 Y CA -1.499 56.620 58.100 0.031 0.000 1.051 50 Y CB 1.659 40.137 38.460 0.030 0.000 1.259 50 Y HN -0.071 nan 8.280 nan 0.000 0.468 51 K N 0.563 121.100 120.400 0.228 0.000 2.118 51 K HA 0.314 4.634 4.320 -0.000 0.000 0.240 51 K C -1.406 175.315 176.600 0.201 0.000 1.035 51 K CA -0.572 55.817 56.287 0.170 0.000 0.899 51 K CB 0.804 33.375 32.500 0.119 0.000 1.085 51 K HN 0.725 nan 8.250 nan 0.000 0.498 52 Y N -0.291 120.038 120.300 0.049 0.000 2.361 52 Y HA 0.457 5.007 4.550 0.000 0.000 0.332 52 Y C -0.130 175.781 175.900 0.018 0.000 1.101 52 Y CA -0.174 57.943 58.100 0.030 0.000 1.137 52 Y CB 1.242 39.716 38.460 0.024 0.000 1.207 52 Y HN 0.848 nan 8.280 nan 0.000 0.463 53 K N 0.000 120.068 120.400 -0.554 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.056 56.287 -0.385 0.000 0.000 53 K CB 0.000 32.344 32.500 -0.260 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000