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_D 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 0.000 174.955 174.900 0.092 0.000 0.946 7 G CA 0.000 45.126 45.100 0.044 0.000 0.502 8 P HA 0.035 nan 4.420 nan 0.000 0.219 8 P C 1.210 178.597 177.300 0.146 0.000 1.150 8 P CA 1.402 64.561 63.100 0.099 0.000 0.814 8 P CB 0.297 32.032 31.700 0.059 0.000 0.787 9 E N -0.745 119.537 120.200 0.135 0.000 2.072 9 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 9 E C 2.251 178.977 176.600 0.209 0.000 0.985 9 E CA 0.580 57.081 56.400 0.167 0.000 0.801 9 E CB -0.396 29.371 29.700 0.111 0.000 0.750 9 E HN 0.258 nan 8.360 nan 0.000 0.452 10 H N 0.491 119.614 119.070 0.089 0.000 2.387 10 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 10 H C 1.894 177.263 175.328 0.069 0.000 1.099 10 H CA 1.854 57.943 56.048 0.067 0.000 1.315 10 H CB 0.329 30.117 29.762 0.045 0.000 1.380 10 H HN 0.140 nan 8.280 nan 0.000 0.513 11 E N 0.115 120.480 120.200 0.274 0.000 2.072 11 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 11 E C 2.183 178.869 176.600 0.144 0.000 0.982 11 E CA 0.876 57.399 56.400 0.205 0.000 0.803 11 E CB -0.724 29.080 29.700 0.174 0.000 0.755 11 E HN 0.408 nan 8.360 nan 0.000 0.453 12 F N 0.109 120.094 119.950 0.059 0.000 2.102 12 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 12 F C 1.969 177.808 175.800 0.066 0.000 1.105 12 F CA 1.324 59.357 58.000 0.055 0.000 1.239 12 F CB -0.610 38.401 39.000 0.018 0.000 0.991 12 F HN -0.081 nan 8.300 nan 0.000 0.474 13 V N -0.375 119.432 119.914 -0.179 0.000 2.287 13 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 13 V C 2.713 178.673 176.094 -0.223 0.000 1.053 13 V CA 2.128 64.271 62.300 -0.262 0.000 1.027 13 V CB -1.263 30.485 31.823 -0.125 0.000 0.646 13 V HN 0.537 nan 8.190 nan 0.000 0.447 14 S N -0.804 114.778 115.700 -0.196 0.000 2.356 14 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 14 S C 2.148 176.687 174.600 -0.101 0.000 1.032 14 S CA 1.427 59.541 58.200 -0.143 0.000 1.005 14 S CB -0.192 62.946 63.200 -0.103 0.000 0.867 14 S HN 0.438 nan 8.310 nan 0.000 0.449 15 K N 0.347 120.693 120.400 -0.091 0.000 2.097 15 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 15 K C 1.788 178.311 176.600 -0.128 0.000 1.050 15 K CA 0.969 57.212 56.287 -0.074 0.000 0.938 15 K CB -0.885 31.607 32.500 -0.014 0.000 0.718 15 K HN 0.533 nan 8.250 nan 0.000 0.442 16 F N 1.545 121.248 119.950 -0.411 0.000 2.113 16 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 16 F C 2.102 177.749 175.800 -0.255 0.000 1.103 16 F CA 0.858 58.598 58.000 -0.434 0.000 1.248 16 F CB -0.303 38.175 39.000 -0.871 0.000 0.999 16 F HN -0.069 nan 8.300 nan 0.000 0.475 17 L N 0.145 121.320 121.223 -0.080 0.000 2.042 17 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 17 L C 2.227 179.009 176.870 -0.147 0.000 1.076 17 L CA 2.508 57.297 54.840 -0.086 0.000 0.749 17 L CB -1.318 40.711 42.059 -0.050 0.000 0.893 17 L HN 0.183 nan 8.230 nan 0.000 0.432 18 T N -0.218 114.255 114.554 -0.136 0.000 2.746 18 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 18 T C 1.771 176.379 174.700 -0.153 0.000 1.039 18 T CA 1.689 63.719 62.100 -0.116 0.000 1.142 18 T CB -0.417 68.401 68.868 -0.084 0.000 0.866 18 T HN 0.327 nan 8.240 nan 0.000 0.444 19 L N 1.613 122.703 121.223 -0.222 0.000 2.005 19 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 19 L C 2.616 179.314 176.870 -0.288 0.000 1.072 19 L CA 1.992 56.683 54.840 -0.250 0.000 0.744 19 L CB -1.119 40.753 42.059 -0.312 0.000 0.895 19 L HN 0.214 nan 8.230 nan 0.000 0.433 20 A N -1.542 121.022 122.820 -0.427 0.000 2.024 20 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 20 A C 2.052 179.526 177.584 -0.184 0.000 1.164 20 A CA 2.065 53.892 52.037 -0.350 0.000 0.643 20 A CB -1.111 17.639 19.000 -0.416 0.000 0.806 20 A HN 0.646 nan 8.150 nan 0.000 0.451 21 T N -3.817 110.646 114.554 -0.151 0.000 3.085 21 T HA 0.347 4.697 4.350 -0.000 0.000 0.264 21 T C 1.472 176.124 174.700 -0.080 0.000 1.019 21 T CA 0.169 62.212 62.100 -0.094 0.000 0.910 21 T CB -0.223 68.602 68.868 -0.071 0.000 1.059 21 T HN 0.209 nan 8.240 nan 0.000 0.542 22 L N 2.386 123.553 121.223 -0.093 0.000 1.997 22 L HA -0.046 4.294 4.340 -0.000 0.000 0.216 22 L C 1.514 178.350 176.870 -0.056 0.000 1.074 22 L CA 1.749 56.546 54.840 -0.072 0.000 0.763 22 L CB -0.549 41.464 42.059 -0.076 0.000 0.890 22 L HN 0.581 nan 8.230 nan 0.000 0.434 23 T N -2.195 112.323 114.554 -0.059 0.000 2.888 23 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 23 T C -0.370 174.301 174.700 -0.048 0.000 1.017 23 T CA -1.115 60.957 62.100 -0.047 0.000 1.022 23 T CB 1.547 70.388 68.868 -0.045 0.000 1.013 23 T HN 0.116 nan 8.240 nan 0.000 0.465 24 E N 1.520 121.697 120.200 -0.038 0.000 2.558 24 E HA 0.152 4.502 4.350 -0.000 0.000 0.255 24 E C -2.421 174.154 176.600 -0.041 0.000 0.968 24 E CA -1.575 54.804 56.400 -0.034 0.000 0.939 24 E CB -0.912 28.772 29.700 -0.025 0.000 0.921 24 E HN 0.449 nan 8.360 nan 0.000 0.477 25 P HA -0.011 nan 4.420 nan 0.000 0.267 25 P C 0.691 177.958 177.300 -0.055 0.000 1.200 25 P CA -0.088 62.984 63.100 -0.048 0.000 0.772 25 P CB 0.553 32.230 31.700 -0.038 0.000 0.855 26 K N 0.893 121.252 120.400 -0.068 0.000 2.089 26 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 26 K C 0.263 176.784 176.600 -0.132 0.000 1.048 26 K CA 1.202 57.435 56.287 -0.090 0.000 0.926 26 K CB -0.300 32.143 32.500 -0.095 0.000 0.714 26 K HN 0.256 nan 8.250 nan 0.000 0.448 27 L N 2.054 123.190 121.223 -0.145 0.000 2.265 27 L HA 0.232 4.572 4.340 -0.000 0.000 0.289 27 L C -2.004 174.836 176.870 -0.049 0.000 1.033 27 L CA -2.231 52.490 54.840 -0.199 0.000 0.814 27 L CB 0.866 42.774 42.059 -0.250 0.000 1.203 27 L HN 0.005 nan 8.230 nan 0.000 0.423 28 P HA 0.148 nan 4.420 nan 0.000 0.274 28 P C 0.115 177.465 177.300 0.083 0.000 1.256 28 P CA -0.493 62.633 63.100 0.043 0.000 0.795 28 P CB 1.121 32.852 31.700 0.051 0.000 1.038 29 K N 0.113 120.547 120.400 0.057 0.000 2.280 29 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 29 K C 1.700 178.340 176.600 0.067 0.000 1.047 29 K CA 1.760 58.081 56.287 0.057 0.000 0.942 29 K CB -0.300 32.220 32.500 0.034 0.000 0.739 29 K HN 0.524 nan 8.250 nan 0.000 0.457 30 S N -0.455 115.288 115.700 0.073 0.000 2.575 30 S HA -0.023 4.447 4.470 -0.000 0.000 0.215 30 S C 0.366 175.009 174.600 0.072 0.000 0.966 30 S CA -0.597 57.636 58.200 0.055 0.000 0.911 30 S CB -0.383 62.841 63.200 0.040 0.000 0.780 30 S HN 0.235 nan 8.310 nan 0.000 0.514 31 Y N 3.083 123.383 120.300 0.000 0.000 2.610 31 Y HA 0.366 4.916 4.550 0.000 0.000 0.332 31 Y C -0.287 175.614 175.900 0.001 0.000 1.201 31 Y CA 0.530 58.631 58.100 0.001 0.000 1.465 31 Y CB 0.383 38.843 38.460 0.001 0.000 1.283 31 Y HN 0.094 nan 8.280 nan 0.000 0.563 32 T N 7.769 121.797 114.554 -0.876 0.000 3.170 32 T HA 0.165 4.515 4.350 -0.000 0.000 0.315 32 T C -1.057 173.176 174.700 -0.779 0.000 0.967 32 T CA -0.982 60.724 62.100 -0.657 0.000 1.024 32 T CB 0.581 69.277 68.868 -0.285 0.000 1.018 32 T HN 0.605 nan 8.240 nan 0.000 0.449 33 K N 4.153 124.160 120.400 -0.656 0.000 2.379 33 K HA 0.310 4.630 4.320 -0.000 0.000 0.284 33 K C -2.361 174.138 176.600 -0.169 0.000 1.044 33 K CA -1.478 54.622 56.287 -0.312 0.000 0.974 33 K CB 0.288 32.747 32.500 -0.070 0.000 0.962 33 K HN 0.171 nan 8.250 nan 0.000 0.474 34 P HA -0.093 nan 4.420 nan 0.000 0.261 34 P C 0.653 177.924 177.300 -0.048 0.000 1.183 34 P CA 0.139 63.197 63.100 -0.070 0.000 0.761 34 P CB 0.523 32.198 31.700 -0.041 0.000 0.785 35 L N 2.933 124.129 121.223 -0.045 0.000 2.081 35 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 35 L C 2.485 179.343 176.870 -0.019 0.000 1.080 35 L CA 2.310 57.132 54.840 -0.031 0.000 0.754 35 L CB -0.583 41.459 42.059 -0.028 0.000 0.893 35 L HN 0.420 nan 8.230 nan 0.000 0.433 36 K N -1.044 119.345 120.400 -0.018 0.000 2.442 36 K HA -0.175 4.145 4.320 -0.000 0.000 0.198 36 K C 1.328 177.925 176.600 -0.006 0.000 1.044 36 K CA 1.746 58.027 56.287 -0.011 0.000 0.948 36 K CB -0.513 31.981 32.500 -0.010 0.000 0.762 36 K HN 0.429 nan 8.250 nan 0.000 0.472 37 D N -0.519 119.878 120.400 -0.006 0.000 2.369 37 D HA 0.107 4.747 4.640 -0.000 0.000 0.211 37 D C -0.300 176.004 176.300 0.007 0.000 1.077 37 D CA 0.008 54.010 54.000 0.003 0.000 0.842 37 D CB 0.459 41.264 40.800 0.009 0.000 0.947 37 D HN 0.186 nan 8.370 nan 0.000 0.509 38 V N 1.902 121.817 119.914 0.002 0.000 2.508 38 V HA 0.103 4.223 4.120 -0.000 0.000 0.281 38 V C 1.596 177.693 176.094 0.005 0.000 1.041 38 V CA 0.622 62.925 62.300 0.006 0.000 1.016 38 V CB 1.320 33.143 31.823 0.000 0.000 0.984 38 V HN 0.214 nan 8.190 nan 0.000 0.478 39 T N -0.037 114.523 114.554 0.009 0.000 2.975 39 T HA 0.206 4.556 4.350 -0.000 0.000 0.261 39 T C 0.471 175.176 174.700 0.007 0.000 0.984 39 T CA -0.211 61.893 62.100 0.007 0.000 0.911 39 T CB 0.144 69.017 68.868 0.008 0.000 1.127 39 T HN 0.472 nan 8.240 nan 0.000 0.514 40 N N 0.877 119.583 118.700 0.009 0.000 2.371 40 N HA 0.375 5.115 4.740 -0.000 0.000 0.291 40 N C -0.073 175.442 175.510 0.008 0.000 1.053 40 N CA -0.468 52.587 53.050 0.008 0.000 0.870 40 N CB 2.086 40.579 38.487 0.010 0.000 1.503 40 N HN 0.138 nan 8.380 nan 0.000 0.485 41 L N 2.407 123.633 121.223 0.006 0.000 2.612 41 L HA 0.268 4.608 4.340 -0.000 0.000 0.230 41 L C 1.442 178.316 176.870 0.007 0.000 1.140 41 L CA 0.334 55.178 54.840 0.005 0.000 0.896 41 L CB -0.841 41.219 42.059 0.002 0.000 1.065 41 L HN 0.855 nan 8.230 nan 0.000 0.447 42 G N 0.488 109.293 108.800 0.008 0.000 2.488 42 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 42 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 42 G C -0.321 174.582 174.900 0.006 0.000 1.209 42 G CA -0.273 44.832 45.100 0.009 0.000 0.929 42 G HN 0.192 nan 8.290 nan 0.000 0.578 43 V N -1.717 118.200 119.914 0.005 0.000 2.881 43 V HA 0.848 4.968 4.120 -0.000 0.000 0.316 43 V C -2.066 174.029 176.094 0.002 0.000 1.070 43 V CA -1.660 60.642 62.300 0.003 0.000 0.976 43 V CB 1.160 32.984 31.823 0.003 0.000 1.038 43 V HN 0.815 nan 8.190 nan 0.000 0.446 44 P HA 0.418 nan 4.420 nan 0.000 0.271 44 P C -0.540 176.759 177.300 -0.002 0.000 1.216 44 P CA -0.174 62.925 63.100 -0.002 0.000 0.771 44 P CB 0.417 32.115 31.700 -0.003 0.000 0.864 45 L N 4.495 125.717 121.223 -0.001 0.000 2.439 45 L HA 0.404 4.744 4.340 -0.000 0.000 0.261 45 L C -1.420 175.448 176.870 -0.004 0.000 1.153 45 L CA -1.888 52.952 54.840 -0.001 0.000 0.808 45 L CB 0.051 42.111 42.059 0.002 0.000 1.126 45 L HN 0.364 nan 8.230 nan 0.000 0.460 46 P HA 0.108 nan 4.420 nan 0.000 0.272 46 P C -0.523 176.770 177.300 -0.010 0.000 1.230 46 P CA -0.410 62.683 63.100 -0.011 0.000 0.788 46 P CB 0.491 32.181 31.700 -0.016 0.000 0.949 47 T N -0.314 114.231 114.554 -0.014 0.000 2.802 47 T HA 0.245 4.595 4.350 -0.000 0.000 0.305 47 T C 0.662 175.352 174.700 -0.017 0.000 1.053 47 T CA -0.683 61.411 62.100 -0.010 0.000 1.058 47 T CB 0.078 68.939 68.868 -0.011 0.000 0.988 47 T HN 0.132 nan 8.240 nan 0.000 0.539 48 L N 1.588 122.814 121.223 0.005 0.000 2.436 48 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 48 L C 1.626 178.435 176.870 -0.102 0.000 1.168 48 L CA 0.008 54.851 54.840 0.005 0.000 0.815 48 L CB 0.592 42.728 42.059 0.127 0.000 1.109 48 L HN 0.889 nan 8.230 nan 0.000 0.462 49 K N 0.429 120.627 120.400 -0.336 0.000 2.546 49 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 49 K C -0.979 175.266 176.600 -0.591 0.000 1.028 49 K CA 0.196 56.198 56.287 -0.474 0.000 1.150 49 K CB -0.175 32.005 32.500 -0.533 0.000 0.876 49 K HN 0.349 nan 8.250 nan 0.000 0.508 50 Y N 1.068 121.386 120.300 0.030 0.000 2.576 50 Y HA 0.273 4.823 4.550 0.000 0.000 0.346 50 Y C -0.230 175.700 175.900 0.051 0.000 1.018 50 Y CA -1.664 56.457 58.100 0.034 0.000 1.050 50 Y CB 1.385 39.866 38.460 0.035 0.000 1.280 50 Y HN -0.071 nan 8.280 nan 0.000 0.474 51 K N 0.114 120.642 120.400 0.213 0.000 2.098 51 K HA 0.429 4.749 4.320 -0.000 0.000 0.244 51 K C -1.529 175.192 176.600 0.201 0.000 1.014 51 K CA -0.692 55.693 56.287 0.164 0.000 0.917 51 K CB 0.958 33.522 32.500 0.107 0.000 1.072 51 K HN 0.699 nan 8.250 nan 0.000 0.477 52 Y N 0.888 121.221 120.300 0.056 0.000 2.328 52 Y HA 0.267 4.817 4.550 0.000 0.000 0.337 52 Y C -0.713 175.201 175.900 0.023 0.000 1.008 52 Y CA -0.749 57.374 58.100 0.038 0.000 1.129 52 Y CB 1.363 39.842 38.460 0.031 0.000 1.185 52 Y HN 0.705 nan 8.280 nan 0.000 0.476 53 K N 5.296 125.398 120.400 -0.497 0.000 2.248 53 K HA 0.261 4.581 4.320 -0.000 0.000 0.281 53 K C -0.413 175.849 176.600 -0.562 0.000 1.054 53 K CA -0.298 55.763 56.287 -0.376 0.000 0.903 53 K CB 0.667 33.015 32.500 -0.254 0.000 1.077 53 K HN 0.798 nan 8.250 nan 0.000 0.474 54 Q N 0.000 119.645 119.800 -0.258 0.000 2.315 54 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 54 Q CA 0.000 55.724 55.803 -0.132 0.000 1.022 54 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 54 Q HN 0.000 nan 8.270 nan 0.000 0.481