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_H DATA FIRST_RESID 7 DATA SEQUENCE GPEHEFVSKF LTLATLTEPK LPKSYTKPLK DVTNLGVPLP TLKYKYKQ 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 0.000 174.961 174.900 0.102 0.000 0.946 7 G CA 0.000 45.128 45.100 0.047 0.000 0.502 8 P HA -0.026 nan 4.420 nan 0.000 0.217 8 P C 1.237 178.625 177.300 0.147 0.000 1.150 8 P CA 1.446 64.606 63.100 0.100 0.000 0.832 8 P CB 0.203 31.937 31.700 0.057 0.000 0.787 9 E N -1.018 119.263 120.200 0.134 0.000 2.106 9 E HA -0.223 4.127 4.350 0.000 0.000 0.192 9 E C 2.266 178.991 176.600 0.209 0.000 0.984 9 E CA 0.530 57.028 56.400 0.164 0.000 0.806 9 E CB -0.381 29.381 29.700 0.105 0.000 0.750 9 E HN 0.258 nan 8.360 nan 0.000 0.458 10 H N 1.128 120.253 119.070 0.092 0.000 2.353 10 H HA -0.149 4.407 4.556 0.000 0.000 0.300 10 H C 1.960 177.332 175.328 0.073 0.000 1.090 10 H CA 1.969 58.059 56.048 0.070 0.000 1.327 10 H CB 0.077 29.867 29.762 0.046 0.000 1.383 10 H HN 0.311 nan 8.280 nan 0.000 0.508 11 E N -0.523 119.860 120.200 0.305 0.000 2.051 11 E HA -0.191 4.159 4.350 0.000 0.000 0.192 11 E C 2.243 178.936 176.600 0.155 0.000 0.991 11 E CA 1.125 57.660 56.400 0.226 0.000 0.799 11 E CB -0.411 29.397 29.700 0.180 0.000 0.748 11 E HN 0.386 nan 8.360 nan 0.000 0.449 12 F N 1.166 121.153 119.950 0.063 0.000 2.095 12 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 12 F C 2.032 177.869 175.800 0.063 0.000 1.104 12 F CA 1.517 59.550 58.000 0.055 0.000 1.232 12 F CB -0.562 38.446 39.000 0.015 0.000 0.987 12 F HN -0.101 nan 8.300 nan 0.000 0.475 13 V N -0.479 119.336 119.914 -0.164 0.000 2.332 13 V HA -0.310 3.810 4.120 0.000 0.000 0.248 13 V C 2.698 178.659 176.094 -0.221 0.000 1.055 13 V CA 2.085 64.228 62.300 -0.262 0.000 1.038 13 V CB -1.197 30.552 31.823 -0.123 0.000 0.651 13 V HN 0.534 nan 8.190 nan 0.000 0.450 14 S N -0.602 114.986 115.700 -0.186 0.000 2.356 14 S HA -0.193 4.277 4.470 0.000 0.000 0.223 14 S C 2.112 176.658 174.600 -0.092 0.000 1.032 14 S CA 1.355 59.476 58.200 -0.131 0.000 1.005 14 S CB -0.168 62.985 63.200 -0.078 0.000 0.867 14 S HN 0.499 nan 8.310 nan 0.000 0.449 15 K N 0.388 120.740 120.400 -0.080 0.000 2.097 15 K HA -0.008 4.312 4.320 0.000 0.000 0.205 15 K C 1.788 178.319 176.600 -0.116 0.000 1.050 15 K CA 0.906 57.154 56.287 -0.064 0.000 0.938 15 K CB -0.894 31.603 32.500 -0.005 0.000 0.718 15 K HN 0.523 nan 8.250 nan 0.000 0.442 16 F N 1.817 121.527 119.950 -0.400 0.000 2.146 16 F HA -0.168 4.359 4.527 0.000 0.000 0.298 16 F C 2.106 177.754 175.800 -0.254 0.000 1.096 16 F CA 0.758 58.502 58.000 -0.425 0.000 1.275 16 F CB -0.233 38.249 39.000 -0.864 0.000 1.008 16 F HN -0.088 nan 8.300 nan 0.000 0.480 17 L N 0.095 121.272 121.223 -0.077 0.000 2.042 17 L HA -0.186 4.154 4.340 0.000 0.000 0.210 17 L C 2.248 179.032 176.870 -0.143 0.000 1.076 17 L CA 2.436 57.226 54.840 -0.084 0.000 0.749 17 L CB -1.350 40.681 42.059 -0.048 0.000 0.893 17 L HN 0.165 nan 8.230 nan 0.000 0.432 18 T N -0.198 114.279 114.554 -0.129 0.000 2.708 18 T HA -0.202 4.148 4.350 0.000 0.000 0.266 18 T C 1.797 176.407 174.700 -0.150 0.000 1.037 18 T CA 1.789 63.822 62.100 -0.111 0.000 1.146 18 T CB -0.437 68.383 68.868 -0.079 0.000 0.865 18 T HN 0.325 nan 8.240 nan 0.000 0.435 19 L N 1.438 122.533 121.223 -0.212 0.000 2.017 19 L HA 0.069 4.409 4.340 0.000 0.000 0.208 19 L C 2.599 179.297 176.870 -0.288 0.000 1.073 19 L CA 2.008 56.703 54.840 -0.242 0.000 0.745 19 L CB -0.996 40.885 42.059 -0.297 0.000 0.894 19 L HN 0.224 nan 8.230 nan 0.000 0.432 20 A N -1.605 120.961 122.820 -0.424 0.000 2.019 20 A HA -0.162 4.158 4.320 0.000 0.000 0.219 20 A C 2.040 179.511 177.584 -0.188 0.000 1.164 20 A CA 1.950 53.772 52.037 -0.358 0.000 0.644 20 A CB -1.075 17.664 19.000 -0.435 0.000 0.805 20 A HN 0.622 nan 8.150 nan 0.000 0.449 21 T N -3.708 110.754 114.554 -0.152 0.000 3.129 21 T HA 0.257 4.607 4.350 0.000 0.000 0.267 21 T C 1.284 175.935 174.700 -0.081 0.000 1.018 21 T CA 0.303 62.346 62.100 -0.095 0.000 0.903 21 T CB -0.019 68.807 68.868 -0.071 0.000 1.067 21 T HN 0.054 nan 8.240 nan 0.000 0.549 22 L N 3.387 124.553 121.223 -0.095 0.000 2.043 22 L HA 0.102 4.442 4.340 0.000 0.000 0.212 22 L C 1.089 177.924 176.870 -0.058 0.000 1.075 22 L CA 1.873 56.668 54.840 -0.074 0.000 0.752 22 L CB -0.789 41.222 42.059 -0.080 0.000 0.891 22 L HN 0.676 nan 8.230 nan 0.000 0.432 23 T N -3.126 111.392 114.554 -0.061 0.000 2.924 23 T HA 0.375 4.725 4.350 0.000 0.000 0.291 23 T C -0.226 174.445 174.700 -0.048 0.000 1.045 23 T CA -0.953 61.118 62.100 -0.048 0.000 1.015 23 T CB 1.155 69.995 68.868 -0.046 0.000 1.103 23 T HN 0.160 nan 8.240 nan 0.000 0.496 24 E N 3.322 123.499 120.200 -0.038 0.000 2.406 24 E HA 0.165 4.515 4.350 0.000 0.000 0.258 24 E C -1.738 174.837 176.600 -0.042 0.000 1.043 24 E CA -1.238 55.141 56.400 -0.035 0.000 0.929 24 E CB 0.149 29.833 29.700 -0.026 0.000 0.969 24 E HN 0.509 nan 8.360 nan 0.000 0.462 25 P HA -0.107 nan 4.420 nan 0.000 0.266 25 P C 0.668 177.932 177.300 -0.059 0.000 1.193 25 P CA -0.187 62.882 63.100 -0.052 0.000 0.770 25 P CB 0.945 32.618 31.700 -0.045 0.000 0.836 26 K N 1.261 121.619 120.400 -0.071 0.000 2.077 26 K HA -0.108 4.212 4.320 0.000 0.000 0.213 26 K C 0.742 177.262 176.600 -0.134 0.000 1.051 26 K CA 1.378 57.609 56.287 -0.093 0.000 0.929 26 K CB -0.521 31.919 32.500 -0.099 0.000 0.715 26 K HN 0.524 nan 8.250 nan 0.000 0.451 27 L N 3.282 124.412 121.223 -0.154 0.000 2.264 27 L HA 0.245 4.585 4.340 0.000 0.000 0.289 27 L C -1.923 174.909 176.870 -0.064 0.000 1.044 27 L CA -1.960 52.752 54.840 -0.213 0.000 0.807 27 L CB 1.309 43.194 42.059 -0.291 0.000 1.192 27 L HN 0.078 nan 8.230 nan 0.000 0.425 28 P HA 0.134 nan 4.420 nan 0.000 0.274 28 P C -0.122 177.226 177.300 0.079 0.000 1.246 28 P CA -0.536 62.588 63.100 0.040 0.000 0.795 28 P CB 1.172 32.905 31.700 0.055 0.000 1.006 29 K N 0.177 120.610 120.400 0.055 0.000 2.280 29 K HA -0.073 4.247 4.320 0.000 0.000 0.202 29 K C 1.750 178.391 176.600 0.068 0.000 1.047 29 K CA 1.801 58.121 56.287 0.055 0.000 0.942 29 K CB -0.317 32.203 32.500 0.033 0.000 0.739 29 K HN 0.520 nan 8.250 nan 0.000 0.457 30 S N -0.386 115.358 115.700 0.074 0.000 2.575 30 S HA -0.025 4.445 4.470 0.000 0.000 0.215 30 S C 0.348 174.995 174.600 0.077 0.000 0.966 30 S CA -0.581 57.654 58.200 0.058 0.000 0.911 30 S CB -0.387 62.837 63.200 0.041 0.000 0.780 30 S HN 0.228 nan 8.310 nan 0.000 0.514 31 Y N 3.252 123.552 120.300 0.000 0.000 2.717 31 Y HA 0.311 4.861 4.550 0.000 0.000 0.330 31 Y C -0.246 175.654 175.900 0.001 0.000 1.217 31 Y CA 0.588 58.689 58.100 0.001 0.000 1.506 31 Y CB 0.238 38.698 38.460 0.001 0.000 1.268 31 Y HN 0.111 nan 8.280 nan 0.000 0.561 32 T N 7.718 121.801 114.554 -0.786 0.000 3.050 32 T HA 0.169 4.519 4.350 0.000 0.000 0.310 32 T C -0.924 173.352 174.700 -0.705 0.000 0.978 32 T CA -0.995 60.761 62.100 -0.573 0.000 1.013 32 T CB 0.643 69.356 68.868 -0.258 0.000 1.000 32 T HN 0.558 nan 8.240 nan 0.000 0.447 33 K N 3.927 123.978 120.400 -0.581 0.000 2.379 33 K HA 0.282 4.602 4.320 0.000 0.000 0.284 33 K C -2.372 174.123 176.600 -0.175 0.000 1.044 33 K CA -1.578 54.522 56.287 -0.311 0.000 0.974 33 K CB 0.292 32.739 32.500 -0.089 0.000 0.962 33 K HN 0.182 nan 8.250 nan 0.000 0.474 34 P HA -0.103 nan 4.420 nan 0.000 0.261 34 P C 0.395 177.663 177.300 -0.054 0.000 1.183 34 P CA -0.130 62.923 63.100 -0.078 0.000 0.761 34 P CB 0.498 32.168 31.700 -0.051 0.000 0.785 35 L N 5.235 126.429 121.223 -0.048 0.000 2.127 35 L HA -0.209 4.131 4.340 0.000 0.000 0.211 35 L C 1.971 178.827 176.870 -0.022 0.000 1.089 35 L CA 1.942 56.762 54.840 -0.033 0.000 0.757 35 L CB -0.866 41.175 42.059 -0.030 0.000 0.899 35 L HN 0.347 nan 8.230 nan 0.000 0.434 36 K N -2.149 118.239 120.400 -0.021 0.000 2.362 36 K HA -0.086 4.234 4.320 0.000 0.000 0.200 36 K C 0.959 177.553 176.600 -0.009 0.000 1.046 36 K CA 1.503 57.782 56.287 -0.013 0.000 0.952 36 K CB -0.269 32.223 32.500 -0.013 0.000 0.753 36 K HN 0.262 nan 8.250 nan 0.000 0.466 37 D N 0.906 121.299 120.400 -0.010 0.000 2.360 37 D HA 0.037 4.677 4.640 0.000 0.000 0.210 37 D C -0.193 176.109 176.300 0.002 0.000 1.047 37 D CA 0.061 54.060 54.000 -0.002 0.000 0.854 37 D CB 0.428 41.229 40.800 0.001 0.000 0.936 37 D HN -0.023 nan 8.370 nan 0.000 0.514 38 V N 2.061 121.973 119.914 -0.003 0.000 2.479 38 V HA 0.063 4.183 4.120 0.000 0.000 0.281 38 V C 1.595 177.691 176.094 0.003 0.000 1.031 38 V CA 0.764 63.065 62.300 0.002 0.000 1.038 38 V CB 1.131 32.952 31.823 -0.003 0.000 0.981 38 V HN 0.227 nan 8.190 nan 0.000 0.478 39 T N 0.118 114.676 114.554 0.007 0.000 2.975 39 T HA 0.200 4.550 4.350 0.000 0.000 0.261 39 T C 0.501 175.204 174.700 0.006 0.000 0.984 39 T CA -0.227 61.877 62.100 0.006 0.000 0.911 39 T CB 0.178 69.050 68.868 0.007 0.000 1.127 39 T HN 0.458 nan 8.240 nan 0.000 0.514 40 N N 0.785 119.490 118.700 0.008 0.000 2.410 40 N HA 0.378 5.118 4.740 0.000 0.000 0.287 40 N C -0.395 175.120 175.510 0.008 0.000 1.044 40 N CA -0.539 52.516 53.050 0.008 0.000 0.881 40 N CB 1.948 40.441 38.487 0.010 0.000 1.405 40 N HN -0.050 nan 8.380 nan 0.000 0.490 41 L N 2.600 123.826 121.223 0.006 0.000 2.591 41 L HA 0.333 4.673 4.340 0.000 0.000 0.228 41 L C 1.579 178.453 176.870 0.007 0.000 1.133 41 L CA 0.791 55.634 54.840 0.005 0.000 0.880 41 L CB -1.193 40.867 42.059 0.001 0.000 1.033 41 L HN 0.911 nan 8.230 nan 0.000 0.450 42 G N -0.509 108.295 108.800 0.008 0.000 2.481 42 G HA2 -0.140 3.820 3.960 0.000 0.000 0.230 42 G HA3 -0.140 3.820 3.960 0.000 0.000 0.230 42 G C -0.315 174.588 174.900 0.006 0.000 1.210 42 G CA -0.249 44.856 45.100 0.009 0.000 0.936 42 G HN 0.480 nan 8.290 nan 0.000 0.583 43 V N -1.599 118.319 119.914 0.006 0.000 2.815 43 V HA 0.839 4.959 4.120 0.000 0.000 0.314 43 V C -2.113 173.982 176.094 0.002 0.000 1.064 43 V CA -1.702 60.600 62.300 0.004 0.000 0.952 43 V CB 1.187 33.012 31.823 0.004 0.000 1.020 43 V HN 0.799 nan 8.190 nan 0.000 0.439 44 P HA 0.376 nan 4.420 nan 0.000 0.268 44 P C -0.518 176.782 177.300 -0.000 0.000 1.204 44 P CA -0.093 63.006 63.100 -0.001 0.000 0.768 44 P CB 0.358 32.057 31.700 -0.002 0.000 0.842 45 L N 4.741 125.964 121.223 -0.000 0.000 2.418 45 L HA 0.387 4.727 4.340 0.000 0.000 0.265 45 L C -1.310 175.560 176.870 -0.001 0.000 1.143 45 L CA -1.899 52.942 54.840 0.001 0.000 0.809 45 L CB 0.006 42.067 42.059 0.002 0.000 1.124 45 L HN 0.369 nan 8.230 nan 0.000 0.456 46 P HA 0.094 nan 4.420 nan 0.000 0.273 46 P C -0.493 176.806 177.300 -0.002 0.000 1.250 46 P CA -0.400 62.698 63.100 -0.004 0.000 0.793 46 P CB 0.321 32.016 31.700 -0.007 0.000 1.011 47 T N -1.193 113.359 114.554 -0.004 0.000 2.828 47 T HA 0.256 4.606 4.350 0.000 0.000 0.290 47 T C 0.723 175.426 174.700 0.005 0.000 1.019 47 T CA -0.980 61.122 62.100 0.003 0.000 1.031 47 T CB 0.231 69.101 68.868 0.002 0.000 1.001 47 T HN 0.144 nan 8.240 nan 0.000 0.531 48 L N 1.910 123.149 121.223 0.027 0.000 2.452 48 L HA 0.242 4.582 4.340 0.000 0.000 0.267 48 L C 1.661 178.529 176.870 -0.004 0.000 1.188 48 L CA 0.152 55.020 54.840 0.047 0.000 0.821 48 L CB 0.857 42.987 42.059 0.119 0.000 1.102 48 L HN 0.996 nan 8.230 nan 0.000 0.470 49 K N 1.219 121.555 120.400 -0.107 0.000 2.546 49 K HA 0.071 4.391 4.320 0.000 0.000 0.198 49 K C -0.905 175.437 176.600 -0.429 0.000 1.028 49 K CA 0.273 56.392 56.287 -0.280 0.000 1.150 49 K CB 0.005 32.271 32.500 -0.391 0.000 0.876 49 K HN 0.304 nan 8.250 nan 0.000 0.508 50 Y N 1.308 121.626 120.300 0.029 0.000 2.553 50 Y HA 0.236 4.786 4.550 0.000 0.000 0.347 50 Y C -0.260 175.671 175.900 0.051 0.000 1.019 50 Y CA -1.580 56.540 58.100 0.034 0.000 1.032 50 Y CB 1.710 40.191 38.460 0.035 0.000 1.284 50 Y HN -0.043 nan 8.280 nan 0.000 0.466 51 K N 0.266 120.800 120.400 0.223 0.000 2.117 51 K HA 0.407 4.727 4.320 0.000 0.000 0.240 51 K C -1.430 175.290 176.600 0.201 0.000 1.031 51 K CA -0.637 55.750 56.287 0.166 0.000 0.909 51 K CB 0.870 33.437 32.500 0.112 0.000 1.097 51 K HN 0.643 nan 8.250 nan 0.000 0.492 52 Y N -0.197 120.133 120.300 0.050 0.000 2.360 52 Y HA 0.409 4.959 4.550 0.000 0.000 0.337 52 Y C -0.685 175.226 175.900 0.019 0.000 1.039 52 Y CA -0.396 57.723 58.100 0.031 0.000 1.109 52 Y CB 0.979 39.454 38.460 0.025 0.000 1.201 52 Y HN 0.760 nan 8.280 nan 0.000 0.458 53 K N 5.390 125.452 120.400 -0.563 0.000 2.183 53 K HA 0.709 5.029 4.320 0.000 0.000 0.274 53 K C -0.423 175.851 176.600 -0.542 0.000 1.009 53 K CA -0.196 55.846 56.287 -0.408 0.000 0.888 53 K CB 0.865 33.202 32.500 -0.272 0.000 1.078 53 K HN 0.888 nan 8.250 nan 0.000 0.459 54 Q N 0.000 119.660 119.800 -0.233 0.000 2.315 54 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 54 Q CA 0.000 55.735 55.803 -0.113 0.000 1.022 54 Q CB 0.000 28.654 28.738 -0.140 0.000 1.108 54 Q HN 0.000 nan 8.270 nan 0.000 0.481