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 2gkv_1_A DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTLEYRPLcG SDNKTYANKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.139 176.094 0.074 0.000 1.182 6 V CA 0.000 62.338 62.300 0.064 0.000 1.235 6 V CB 0.000 31.874 31.823 0.084 0.000 1.184 7 D N 2.374 122.820 120.400 0.077 0.000 2.422 7 D HA 0.321 4.962 4.640 0.001 0.000 0.227 7 D C 0.522 176.885 176.300 0.105 0.000 1.190 7 D CA 0.014 54.062 54.000 0.080 0.000 0.905 7 D CB 0.748 41.596 40.800 0.079 0.000 1.034 7 D HN 0.633 nan 8.370 nan 0.000 0.507 8 c N 2.458 121.102 118.600 0.072 0.000 2.688 8 c HA 0.091 4.661 4.570 0.001 0.000 0.297 8 c C 2.103 176.304 174.090 0.185 0.000 1.308 8 c CA -0.001 56.379 56.329 0.085 0.000 1.726 8 c CB -1.739 40.699 42.510 -0.120 0.000 1.982 8 c HN 0.697 nan 8.230 nan 0.000 0.604 9 S N 0.525 116.308 115.700 0.137 0.000 2.603 9 S HA -0.019 4.451 4.470 0.001 0.000 0.229 9 S C 0.932 175.584 174.600 0.087 0.000 0.972 9 S CA 0.934 59.189 58.200 0.092 0.000 0.935 9 S CB -0.404 62.831 63.200 0.058 0.000 0.769 9 S HN 0.771 nan 8.310 nan 0.000 0.536 10 E N -0.671 119.608 120.200 0.131 0.000 2.562 10 E HA 0.227 4.577 4.350 0.001 0.000 0.214 10 E C -0.925 175.609 176.600 -0.109 0.000 0.979 10 E CA -0.268 56.136 56.400 0.008 0.000 1.002 10 E CB 0.407 30.083 29.700 -0.041 0.000 1.048 10 E HN 0.548 nan 8.360 nan 0.000 0.488 11 Y N 1.829 122.122 120.300 -0.012 0.000 2.432 11 Y HA 0.284 4.835 4.550 0.000 0.000 0.322 11 Y C -1.756 174.128 175.900 -0.027 0.000 1.246 11 Y CA -2.464 55.624 58.100 -0.021 0.000 1.268 11 Y CB 0.243 38.683 38.460 -0.034 0.000 1.276 11 Y HN -0.060 nan 8.280 nan 0.000 0.499 12 P HA 0.237 nan 4.420 nan 0.000 0.279 12 P C -1.546 175.739 177.300 -0.024 0.000 1.239 12 P CA -0.530 62.652 63.100 0.138 0.000 0.789 12 P CB 1.124 32.873 31.700 0.081 0.000 0.933 13 K N 2.957 123.323 120.400 -0.056 0.000 2.221 13 K HA 0.349 4.669 4.320 0.001 0.000 0.258 13 K C -1.659 174.924 176.600 -0.029 0.000 0.944 13 K CA -1.598 54.589 56.287 -0.167 0.000 0.823 13 K CB 1.636 33.896 32.500 -0.399 0.000 1.113 13 K HN 0.252 nan 8.250 nan 0.000 0.431 14 P HA -0.016 nan 4.420 nan 0.000 0.221 14 P C -0.465 176.841 177.300 0.010 0.000 1.155 14 P CA 0.524 63.622 63.100 -0.003 0.000 0.812 14 P CB 0.419 32.112 31.700 -0.011 0.000 0.801 15 A N -0.828 121.990 122.820 -0.003 0.000 2.342 15 A HA 0.608 4.929 4.320 0.001 0.000 0.323 15 A C -0.665 176.933 177.584 0.023 0.000 1.125 15 A CA -0.403 51.642 52.037 0.012 0.000 0.785 15 A CB 0.842 19.843 19.000 0.003 0.000 1.221 15 A HN 0.150 nan 8.150 nan 0.000 0.463 16 c N 0.963 119.593 118.600 0.050 0.000 2.707 16 c HA 0.800 5.370 4.570 0.001 0.000 0.313 16 c C 0.903 175.031 174.090 0.064 0.000 1.209 16 c CA -0.307 56.067 56.329 0.076 0.000 1.635 16 c CB 1.686 44.264 42.510 0.113 0.000 2.206 16 c HN 1.019 nan 8.230 nan 0.000 0.485 17 T N 0.032 114.626 114.554 0.068 0.000 2.860 17 T HA 0.407 4.758 4.350 0.001 0.000 0.299 17 T C 0.037 174.780 174.700 0.072 0.000 1.045 17 T CA -0.237 61.900 62.100 0.060 0.000 1.071 17 T CB 0.274 69.175 68.868 0.056 0.000 0.985 17 T HN 0.538 nan 8.240 nan 0.000 0.537 18 L N 0.938 122.202 121.223 0.067 0.000 3.062 18 L HA 0.250 4.590 4.340 0.001 0.000 0.255 18 L C 1.124 178.049 176.870 0.092 0.000 1.274 18 L CA -0.641 54.245 54.840 0.078 0.000 1.047 18 L CB -0.268 41.830 42.059 0.065 0.000 1.402 18 L HN 0.762 nan 8.230 nan 0.000 0.550 19 E N 0.301 120.554 120.200 0.089 0.000 2.390 19 E HA -0.088 4.262 4.350 0.001 0.000 0.261 19 E C -1.197 175.491 176.600 0.147 0.000 1.076 19 E CA -0.313 56.148 56.400 0.101 0.000 0.905 19 E CB 1.063 30.804 29.700 0.068 0.000 0.984 19 E HN 0.136 nan 8.360 nan 0.000 0.427 20 Y N 2.844 123.167 120.300 0.037 0.000 2.434 20 Y HA 0.302 4.852 4.550 -0.000 0.000 0.341 20 Y C -0.479 175.446 175.900 0.041 0.000 0.965 20 Y CA -0.825 57.298 58.100 0.039 0.000 1.205 20 Y CB 0.588 39.066 38.460 0.029 0.000 1.121 20 Y HN 0.429 nan 8.280 nan 0.000 0.507 21 R N 9.230 129.492 120.500 -0.396 0.000 2.607 21 R HA 0.349 4.690 4.340 0.001 0.000 0.278 21 R C -3.408 172.668 176.300 -0.374 0.000 1.637 21 R CA -2.158 53.768 56.100 -0.290 0.000 1.325 21 R CB 0.980 31.225 30.300 -0.092 0.000 1.211 21 R HN 0.441 nan 8.270 nan 0.000 0.565 22 P HA 0.199 nan 4.420 nan 0.000 0.271 22 P C -0.572 176.623 177.300 -0.175 0.000 1.216 22 P CA -0.149 62.713 63.100 -0.397 0.000 0.776 22 P CB 1.234 32.723 31.700 -0.351 0.000 0.881 23 L N 2.027 123.162 121.223 -0.148 0.000 2.408 23 L HA 0.430 4.770 4.340 0.001 0.000 0.268 23 L C -0.128 176.623 176.870 -0.199 0.000 0.986 23 L CA -0.916 53.785 54.840 -0.231 0.000 0.820 23 L CB 2.441 44.286 42.059 -0.356 0.000 1.303 23 L HN 0.410 nan 8.230 nan 0.000 0.411 24 c N 2.682 121.050 118.600 -0.388 0.000 2.255 24 c HA 0.739 5.310 4.570 0.001 0.000 0.326 24 c C 0.989 174.943 174.090 -0.225 0.000 1.258 24 c CA -0.472 55.638 56.329 -0.367 0.000 1.676 24 c CB -0.309 41.678 42.510 -0.871 0.000 2.314 24 c HN 0.912 nan 8.230 nan 0.000 0.509 25 G N 3.771 112.634 108.800 0.106 0.000 2.599 25 G HA2 0.339 4.299 3.960 0.001 0.000 0.264 25 G HA3 0.339 4.299 3.960 0.001 0.000 0.264 25 G C 0.978 175.938 174.900 0.100 0.000 1.200 25 G CA 0.338 45.581 45.100 0.239 0.000 0.896 25 G HN 1.219 nan 8.290 nan 0.000 0.536 26 S N -0.780 114.980 115.700 0.099 0.000 2.515 26 S HA -0.122 4.348 4.470 0.001 0.000 0.231 26 S C 1.421 176.054 174.600 0.056 0.000 0.987 26 S CA 1.359 59.591 58.200 0.053 0.000 0.936 26 S CB -0.057 63.166 63.200 0.038 0.000 0.766 26 S HN 0.673 nan 8.310 nan 0.000 0.528 27 D N 0.998 121.449 120.400 0.086 0.000 2.349 27 D HA 0.004 4.645 4.640 0.001 0.000 0.224 27 D C 0.505 176.845 176.300 0.066 0.000 1.029 27 D CA 0.154 54.201 54.000 0.078 0.000 0.879 27 D CB -1.354 39.508 40.800 0.104 0.000 0.906 27 D HN 0.609 nan 8.370 nan 0.000 0.528 28 N N -0.879 117.856 118.700 0.060 0.000 2.829 28 N HA -0.178 4.563 4.740 0.001 0.000 0.250 28 N C -1.004 174.509 175.510 0.005 0.000 1.090 28 N CA 0.370 53.438 53.050 0.031 0.000 0.781 28 N CB -0.613 37.890 38.487 0.026 0.000 1.124 28 N HN 0.233 nan 8.380 nan 0.000 0.559 29 K N 0.425 120.830 120.400 0.007 0.000 2.207 29 K HA 0.345 4.666 4.320 0.001 0.000 0.255 29 K C -0.609 175.857 176.600 -0.223 0.000 0.941 29 K CA -0.457 55.751 56.287 -0.131 0.000 0.825 29 K CB 1.570 33.942 32.500 -0.212 0.000 1.119 29 K HN -0.065 nan 8.250 nan 0.000 0.430 30 T N 2.791 117.187 114.554 -0.262 0.000 2.749 30 T HA 0.203 4.554 4.350 0.001 0.000 0.295 30 T C -0.687 173.776 174.700 -0.395 0.000 0.936 30 T CA -0.165 61.808 62.100 -0.212 0.000 1.060 30 T CB -0.083 68.735 68.868 -0.084 0.000 0.904 30 T HN 0.228 nan 8.240 nan 0.000 0.500 31 Y N 1.159 121.468 120.300 0.015 0.000 2.313 31 Y HA 0.448 4.999 4.550 0.000 0.000 0.332 31 Y C 1.371 177.269 175.900 -0.003 0.000 1.071 31 Y CA -1.014 57.117 58.100 0.052 0.000 1.169 31 Y CB 0.921 39.474 38.460 0.157 0.000 1.192 31 Y HN 0.770 nan 8.280 nan 0.000 0.487 32 A N 2.988 125.881 122.820 0.121 0.000 1.978 32 A HA -0.149 4.172 4.320 0.001 0.000 0.220 32 A C 0.482 178.025 177.584 -0.069 0.000 1.170 32 A CA 2.066 54.143 52.037 0.067 0.000 0.636 32 A CB -0.707 18.432 19.000 0.232 0.000 0.810 32 A HN 0.900 nan 8.150 nan 0.000 0.448 33 N N -3.689 115.038 118.700 0.045 0.000 3.261 33 N HA 0.113 4.853 4.740 0.001 0.000 0.248 33 N C -0.069 175.494 175.510 0.088 0.000 1.498 33 N CA -0.139 52.929 53.050 0.030 0.000 0.884 33 N CB 0.469 38.985 38.487 0.048 0.000 1.428 33 N HN -0.074 nan 8.380 nan 0.000 0.517 34 K N -0.565 119.876 120.400 0.070 0.000 2.063 34 K HA -0.114 4.206 4.320 0.001 0.000 0.208 34 K C 1.408 178.045 176.600 0.061 0.000 1.048 34 K CA 1.736 58.071 56.287 0.079 0.000 0.928 34 K CB -0.416 32.133 32.500 0.080 0.000 0.713 34 K HN 0.559 nan 8.250 nan 0.000 0.442 35 c N 1.498 120.170 118.600 0.119 0.000 2.440 35 c HA -0.012 4.558 4.570 0.001 0.000 0.278 35 c C 2.402 176.546 174.090 0.090 0.000 1.295 35 c CA 0.699 57.137 56.329 0.182 0.000 1.738 35 c CB -1.241 41.428 42.510 0.264 0.000 1.987 35 c HN 0.540 nan 8.230 nan 0.000 0.492 36 N N -0.221 118.546 118.700 0.112 0.000 2.142 36 N HA -0.139 4.601 4.740 0.001 0.000 0.186 36 N C 1.628 177.156 175.510 0.029 0.000 1.023 36 N CA 1.604 54.729 53.050 0.125 0.000 0.852 36 N CB -0.578 38.033 38.487 0.208 0.000 0.998 36 N HN 0.604 nan 8.380 nan 0.000 0.424 37 F N 2.083 121.948 119.950 -0.142 0.000 2.069 37 F HA -0.218 4.310 4.527 0.001 0.000 0.298 37 F C 2.549 178.064 175.800 -0.475 0.000 1.113 37 F CA 1.243 58.981 58.000 -0.437 0.000 1.214 37 F CB -0.617 38.201 39.000 -0.303 0.000 0.978 37 F HN 0.021 nan 8.300 nan 0.000 0.474 38 c N 0.812 119.090 118.600 -0.537 0.000 2.425 38 c HA -0.160 4.410 4.570 0.001 0.000 0.277 38 c C 2.608 176.345 174.090 -0.588 0.000 1.280 38 c CA 1.215 57.061 56.329 -0.805 0.000 1.744 38 c CB -1.463 40.141 42.510 -1.509 0.000 1.989 38 c HN 0.537 nan 8.230 nan 0.000 0.491 39 N N 1.312 119.806 118.700 -0.343 0.000 2.166 39 N HA -0.085 4.655 4.740 0.001 0.000 0.186 39 N C 1.824 177.218 175.510 -0.193 0.000 1.019 39 N CA 1.669 54.654 53.050 -0.108 0.000 0.856 39 N CB -0.476 38.031 38.487 0.034 0.000 0.993 39 N HN 0.560 nan 8.380 nan 0.000 0.426 40 A N 0.627 123.251 122.820 -0.326 0.000 1.968 40 A HA -0.021 4.299 4.320 0.001 0.000 0.217 40 A C 2.482 179.788 177.584 -0.464 0.000 1.169 40 A CA 0.870 52.687 52.037 -0.368 0.000 0.638 40 A CB -0.566 18.105 19.000 -0.548 0.000 0.812 40 A HN 0.088 nan 8.150 nan 0.000 0.446 41 V N -0.250 119.268 119.914 -0.660 0.000 2.332 41 V HA -0.241 3.880 4.120 0.001 0.000 0.248 41 V C 2.551 178.473 176.094 -0.286 0.000 1.055 41 V CA 2.038 64.019 62.300 -0.531 0.000 1.038 41 V CB -0.814 30.644 31.823 -0.609 0.000 0.651 41 V HN 0.372 nan 8.190 nan 0.000 0.450 42 V N -0.087 119.692 119.914 -0.224 0.000 2.407 42 V HA -0.294 3.827 4.120 0.001 0.000 0.248 42 V C 2.425 178.463 176.094 -0.095 0.000 1.055 42 V CA 2.340 64.572 62.300 -0.113 0.000 1.049 42 V CB -0.547 31.247 31.823 -0.048 0.000 0.662 42 V HN 0.665 nan 8.190 nan 0.000 0.455 43 E N 0.639 120.773 120.200 -0.111 0.000 2.152 43 E HA -0.164 4.186 4.350 0.001 0.000 0.192 43 E C 2.101 178.656 176.600 -0.074 0.000 0.983 43 E CA 1.156 57.511 56.400 -0.075 0.000 0.818 43 E CB -0.096 29.565 29.700 -0.066 0.000 0.758 43 E HN 0.710 nan 8.360 nan 0.000 0.467 44 S N 0.254 115.888 115.700 -0.109 0.000 2.603 44 S HA -0.016 4.455 4.470 0.001 0.000 0.220 44 S C 0.386 174.942 174.600 -0.074 0.000 0.967 44 S CA 0.276 58.421 58.200 -0.091 0.000 0.920 44 S CB -0.173 62.952 63.200 -0.125 0.000 0.773 44 S HN 0.322 nan 8.310 nan 0.000 0.529 45 N N 1.167 119.825 118.700 -0.071 0.000 2.735 45 N HA -0.176 4.564 4.740 0.001 0.000 0.248 45 N C 0.797 176.269 175.510 -0.063 0.000 1.083 45 N CA 0.903 53.920 53.050 -0.056 0.000 0.703 45 N CB -1.956 36.508 38.487 -0.038 0.000 1.005 45 N HN 1.084 nan 8.380 nan 0.000 0.550 46 G N -1.620 107.125 108.800 -0.092 0.000 2.166 46 G HA2 -0.415 3.546 3.960 0.001 0.000 0.260 46 G HA3 -0.415 3.546 3.960 0.001 0.000 0.260 46 G C 1.098 175.945 174.900 -0.088 0.000 0.986 46 G CA 1.978 47.019 45.100 -0.099 0.000 0.683 46 G HN 0.858 nan 8.290 nan 0.000 0.527 47 T N -2.257 112.247 114.554 -0.082 0.000 2.942 47 T HA 0.284 4.635 4.350 0.001 0.000 0.265 47 T C 1.358 176.017 174.700 -0.068 0.000 1.062 47 T CA 0.920 62.984 62.100 -0.060 0.000 1.139 47 T CB 0.204 69.046 68.868 -0.043 0.000 0.883 47 T HN 0.894 nan 8.240 nan 0.000 0.468 48 L N 3.903 125.056 121.223 -0.117 0.000 2.499 48 L HA 0.370 4.710 4.340 0.001 0.000 0.273 48 L C 0.353 177.164 176.870 -0.098 0.000 1.195 48 L CA 0.508 55.265 54.840 -0.138 0.000 0.882 48 L CB 0.188 42.070 42.059 -0.295 0.000 1.133 48 L HN 0.585 nan 8.230 nan 0.000 0.483 49 T N 2.543 117.113 114.554 0.027 0.000 2.907 49 T HA 0.554 4.904 4.350 0.001 0.000 0.290 49 T C -0.597 174.235 174.700 0.219 0.000 1.066 49 T CA -1.036 61.137 62.100 0.122 0.000 1.012 49 T CB 1.127 70.019 68.868 0.041 0.000 1.184 49 T HN 0.539 nan 8.240 nan 0.000 0.522 50 L N 1.931 123.211 121.223 0.095 0.000 2.278 50 L HA 0.514 4.854 4.340 0.001 0.000 0.287 50 L C 1.205 177.949 176.870 -0.210 0.000 1.072 50 L CA 0.486 55.182 54.840 -0.240 0.000 0.819 50 L CB 0.791 42.501 42.059 -0.583 0.000 1.176 50 L HN 0.885 nan 8.230 nan 0.000 0.435 51 S N 2.861 118.439 115.700 -0.205 0.000 2.356 51 S HA 0.072 4.542 4.470 0.001 0.000 0.219 51 S C -0.232 174.325 174.600 -0.072 0.000 1.036 51 S CA 1.217 59.355 58.200 -0.104 0.000 0.965 51 S CB -0.211 62.955 63.200 -0.057 0.000 0.864 51 S HN 0.918 nan 8.310 nan 0.000 0.471 52 H N -2.757 116.161 119.070 -0.253 0.000 2.932 52 H HA 0.551 5.107 4.556 0.000 0.000 0.307 52 H C -1.508 173.577 175.328 -0.405 0.000 1.391 52 H CA -1.225 54.648 56.048 -0.291 0.000 1.130 52 H CB -0.132 29.577 29.762 -0.088 0.000 1.836 52 H HN 0.003 nan 8.280 nan 0.000 0.522 53 F N 1.047 121.036 119.950 0.066 0.000 2.399 53 F HA 0.534 5.063 4.527 0.002 0.000 0.342 53 F C 1.491 177.343 175.800 0.087 0.000 1.106 53 F CA 1.461 59.450 58.000 -0.019 0.000 1.196 53 F CB 1.187 40.172 39.000 -0.026 0.000 1.163 53 F HN 1.155 nan 8.300 nan 0.000 0.547 54 G N 2.287 111.173 108.800 0.144 0.000 2.631 54 G HA2 -0.153 3.807 3.960 0.001 0.000 0.504 54 G HA3 -0.153 3.807 3.960 0.001 0.000 0.504 54 G C -1.049 173.873 174.900 0.037 0.000 1.306 54 G CA -1.275 43.888 45.100 0.105 0.000 0.897 54 G HN 0.618 nan 8.290 nan 0.000 0.520 55 K N -0.607 119.839 120.400 0.077 0.000 2.295 55 K HA 0.441 4.761 4.320 0.001 0.000 0.270 55 K C 0.989 177.652 176.600 0.105 0.000 1.011 55 K CA -0.192 56.131 56.287 0.059 0.000 0.953 55 K CB 0.510 33.065 32.500 0.093 0.000 0.956 55 K HN 0.642 nan 8.250 nan 0.000 0.477 56 c N 0.000 118.612 118.600 0.021 0.000 2.653 56 c HA 0.000 4.571 4.570 0.001 0.000 0.325 56 c CA 0.000 56.370 56.329 0.068 0.000 1.963 56 c CB 0.000 42.509 42.510 -0.001 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568