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 1r0r_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTLEYRPLcG SDNKTYGNKc 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 0.000 176.150 176.094 0.094 0.000 1.182 6 V CA 0.000 62.361 62.300 0.102 0.000 1.235 6 V CB 0.000 31.921 31.823 0.164 0.000 1.184 7 D N 2.698 123.152 120.400 0.090 0.000 2.357 7 D HA 0.116 4.756 4.640 -0.000 0.000 0.265 7 D C 0.498 176.865 176.300 0.112 0.000 1.334 7 D CA 0.258 54.310 54.000 0.087 0.000 0.984 7 D CB 0.832 41.683 40.800 0.085 0.000 1.077 7 D HN 0.711 nan 8.370 nan 0.000 0.514 8 c N 2.487 121.137 118.600 0.084 0.000 2.668 8 c HA 0.045 4.615 4.570 -0.000 0.000 0.301 8 c C 2.300 176.505 174.090 0.192 0.000 1.351 8 c CA -0.174 56.215 56.329 0.099 0.000 1.757 8 c CB -1.428 41.024 42.510 -0.097 0.000 2.179 8 c HN 0.663 nan 8.230 nan 0.000 0.586 9 S N 0.913 116.696 115.700 0.139 0.000 2.419 9 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 9 S C 1.029 175.678 174.600 0.082 0.000 1.016 9 S CA 1.377 59.631 58.200 0.090 0.000 0.974 9 S CB -0.278 62.955 63.200 0.055 0.000 0.786 9 S HN 0.630 nan 8.310 nan 0.000 0.492 10 E N 0.407 120.665 120.200 0.098 0.000 2.320 10 E HA 0.346 4.696 4.350 -0.000 0.000 0.189 10 E C -1.019 175.402 176.600 -0.297 0.000 1.100 10 E CA -0.160 56.191 56.400 -0.081 0.000 1.009 10 E CB 0.015 29.630 29.700 -0.141 0.000 1.145 10 E HN 0.647 nan 8.360 nan 0.000 0.454 11 Y N -0.303 119.986 120.300 -0.019 0.000 2.598 11 Y HA 0.457 5.007 4.550 0.000 0.000 0.340 11 Y C -1.924 173.956 175.900 -0.034 0.000 1.038 11 Y CA -2.771 55.312 58.100 -0.029 0.000 1.100 11 Y CB 0.969 39.401 38.460 -0.046 0.000 1.281 11 Y HN -0.050 nan 8.280 nan 0.000 0.488 12 P HA 0.378 nan 4.420 nan 0.000 0.278 12 P C -1.507 175.819 177.300 0.043 0.000 1.258 12 P CA -0.708 62.482 63.100 0.150 0.000 0.811 12 P CB 1.117 32.862 31.700 0.076 0.000 1.063 13 K N 1.535 121.988 120.400 0.088 0.000 2.553 13 K HA 0.250 4.570 4.320 -0.000 0.000 0.250 13 K C -2.198 174.443 176.600 0.068 0.000 0.953 13 K CA -1.555 54.735 56.287 0.004 0.000 0.800 13 K CB 2.535 34.966 32.500 -0.114 0.000 1.243 13 K HN 0.224 nan 8.250 nan 0.000 0.435 14 P HA -0.061 nan 4.420 nan 0.000 0.220 14 P C 0.135 177.469 177.300 0.057 0.000 1.152 14 P CA 0.592 63.721 63.100 0.048 0.000 0.812 14 P CB 0.458 32.176 31.700 0.029 0.000 0.792 15 A N -0.522 122.327 122.820 0.049 0.000 2.312 15 A HA 0.542 4.862 4.320 -0.000 0.000 0.326 15 A C -0.257 177.369 177.584 0.072 0.000 1.172 15 A CA -0.318 51.751 52.037 0.052 0.000 0.821 15 A CB 0.468 19.488 19.000 0.034 0.000 1.166 15 A HN 0.209 nan 8.150 nan 0.000 0.493 16 c N 0.542 119.190 118.600 0.080 0.000 2.889 16 c HA 0.775 5.345 4.570 -0.000 0.000 0.307 16 c C 0.971 175.109 174.090 0.080 0.000 1.251 16 c CA -0.116 56.272 56.329 0.098 0.000 1.593 16 c CB 1.696 44.278 42.510 0.120 0.000 2.104 16 c HN 1.065 nan 8.230 nan 0.000 0.476 17 T N -0.239 114.363 114.554 0.081 0.000 2.795 17 T HA 0.265 4.615 4.350 -0.000 0.000 0.314 17 T C 0.057 174.806 174.700 0.082 0.000 1.069 17 T CA -0.010 62.133 62.100 0.071 0.000 1.071 17 T CB 0.193 69.102 68.868 0.068 0.000 0.988 17 T HN 0.547 nan 8.240 nan 0.000 0.543 18 L N 0.696 121.964 121.223 0.075 0.000 3.034 18 L HA 0.326 4.666 4.340 -0.000 0.000 0.245 18 L C 1.044 177.975 176.870 0.101 0.000 1.295 18 L CA -0.248 54.643 54.840 0.086 0.000 1.068 18 L CB -0.162 41.937 42.059 0.066 0.000 1.426 18 L HN 0.797 nan 8.230 nan 0.000 0.531 19 E N 0.576 120.837 120.200 0.102 0.000 2.316 19 E HA -0.034 4.316 4.350 -0.000 0.000 0.275 19 E C -1.104 175.596 176.600 0.166 0.000 1.029 19 E CA -0.430 56.038 56.400 0.113 0.000 0.871 19 E CB 0.695 30.443 29.700 0.079 0.000 1.022 19 E HN 0.193 nan 8.360 nan 0.000 0.418 20 Y N 5.306 125.630 120.300 0.040 0.000 2.454 20 Y HA 0.232 4.782 4.550 -0.000 0.000 0.345 20 Y C -0.256 175.671 175.900 0.046 0.000 0.970 20 Y CA -0.491 57.634 58.100 0.042 0.000 1.204 20 Y CB 0.435 38.915 38.460 0.032 0.000 1.122 20 Y HN 0.472 nan 8.280 nan 0.000 0.514 21 R N 8.595 128.946 120.500 -0.249 0.000 2.687 21 R HA 0.303 4.643 4.340 -0.000 0.000 0.264 21 R C -3.089 173.064 176.300 -0.244 0.000 1.715 21 R CA -1.914 54.065 56.100 -0.201 0.000 1.633 21 R CB 0.752 31.024 30.300 -0.048 0.000 1.353 21 R HN 0.402 nan 8.270 nan 0.000 0.653 22 P HA 0.094 nan 4.420 nan 0.000 0.271 22 P C -0.646 176.566 177.300 -0.148 0.000 1.218 22 P CA 0.008 62.892 63.100 -0.361 0.000 0.780 22 P CB 1.269 32.660 31.700 -0.515 0.000 0.901 23 L N 1.598 122.737 121.223 -0.140 0.000 2.362 23 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 23 L C 0.090 176.823 176.870 -0.230 0.000 1.002 23 L CA -0.949 53.726 54.840 -0.276 0.000 0.818 23 L CB 2.352 44.125 42.059 -0.477 0.000 1.298 23 L HN 0.429 nan 8.230 nan 0.000 0.420 24 c N 2.330 120.677 118.600 -0.422 0.000 2.264 24 c HA 0.729 5.299 4.570 -0.000 0.000 0.324 24 c C 0.901 174.835 174.090 -0.259 0.000 1.267 24 c CA -0.467 55.632 56.329 -0.382 0.000 1.618 24 c CB -0.125 41.883 42.510 -0.837 0.000 2.278 24 c HN 0.917 nan 8.230 nan 0.000 0.499 25 G N 3.718 112.561 108.800 0.071 0.000 2.599 25 G HA2 0.340 4.300 3.960 -0.000 0.000 0.264 25 G HA3 0.340 4.300 3.960 -0.000 0.000 0.264 25 G C 0.992 175.939 174.900 0.078 0.000 1.200 25 G CA 0.343 45.562 45.100 0.198 0.000 0.896 25 G HN 1.236 nan 8.290 nan 0.000 0.536 26 S N -0.619 115.136 115.700 0.091 0.000 2.469 26 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 26 S C 1.380 176.014 174.600 0.057 0.000 0.998 26 S CA 1.473 59.705 58.200 0.054 0.000 0.957 26 S CB -0.107 63.121 63.200 0.047 0.000 0.764 26 S HN 0.679 nan 8.310 nan 0.000 0.514 27 D N 1.050 121.502 120.400 0.086 0.000 2.340 27 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 27 D C 0.584 176.915 176.300 0.051 0.000 1.039 27 D CA -0.018 54.025 54.000 0.072 0.000 0.866 27 D CB -1.292 39.568 40.800 0.101 0.000 0.913 27 D HN 0.500 nan 8.370 nan 0.000 0.523 28 N N 0.112 118.837 118.700 0.042 0.000 2.741 28 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 28 N C -0.916 174.580 175.510 -0.023 0.000 1.115 28 N CA 0.469 53.526 53.050 0.011 0.000 0.724 28 N CB -0.393 38.103 38.487 0.016 0.000 1.090 28 N HN 0.177 nan 8.380 nan 0.000 0.558 29 K N 0.985 121.364 120.400 -0.036 0.000 2.138 29 K HA 0.303 4.623 4.320 -0.000 0.000 0.263 29 K C -0.174 176.249 176.600 -0.295 0.000 0.965 29 K CA -0.217 55.953 56.287 -0.196 0.000 0.868 29 K CB 1.490 33.807 32.500 -0.306 0.000 1.083 29 K HN -0.013 nan 8.250 nan 0.000 0.443 30 T N 3.140 117.513 114.554 -0.302 0.000 2.780 30 T HA 0.292 4.642 4.350 -0.000 0.000 0.294 30 T C -0.387 174.075 174.700 -0.398 0.000 0.949 30 T CA -0.092 61.872 62.100 -0.226 0.000 1.074 30 T CB -0.068 68.755 68.868 -0.075 0.000 0.910 30 T HN 0.187 nan 8.240 nan 0.000 0.501 31 Y N 0.796 121.104 120.300 0.013 0.000 2.342 31 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 31 Y C 1.551 177.463 175.900 0.020 0.000 1.067 31 Y CA -0.808 57.322 58.100 0.050 0.000 1.128 31 Y CB 1.297 39.826 38.460 0.115 0.000 1.200 31 Y HN 0.777 nan 8.280 nan 0.000 0.464 32 G N 2.028 110.946 108.800 0.196 0.000 2.432 32 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 32 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 32 G C 0.064 174.989 174.900 0.042 0.000 1.135 32 G CA 1.157 46.360 45.100 0.172 0.000 0.767 32 G HN 0.754 nan 8.290 nan 0.000 0.550 33 N N -3.047 115.710 118.700 0.096 0.000 3.179 33 N HA 0.147 4.887 4.740 -0.000 0.000 0.250 33 N C 0.368 175.939 175.510 0.100 0.000 1.507 33 N CA -0.517 52.573 53.050 0.067 0.000 0.883 33 N CB 0.841 39.374 38.487 0.076 0.000 1.435 33 N HN -0.120 nan 8.380 nan 0.000 0.532 34 K N -0.613 119.841 120.400 0.091 0.000 2.097 34 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 34 K C 1.557 178.180 176.600 0.038 0.000 1.049 34 K CA 1.626 57.968 56.287 0.093 0.000 0.933 34 K CB -0.408 32.161 32.500 0.115 0.000 0.717 34 K HN 0.570 nan 8.250 nan 0.000 0.442 35 c N 1.329 119.973 118.600 0.073 0.000 2.432 35 c HA -0.079 4.491 4.570 -0.000 0.000 0.277 35 c C 2.045 176.123 174.090 -0.021 0.000 1.249 35 c CA 1.542 57.917 56.329 0.077 0.000 1.725 35 c CB -1.356 41.291 42.510 0.228 0.000 2.028 35 c HN 0.606 nan 8.230 nan 0.000 0.477 36 N N -0.458 118.280 118.700 0.063 0.000 2.120 36 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 36 N C 1.631 177.106 175.510 -0.060 0.000 1.024 36 N CA 1.754 54.852 53.050 0.080 0.000 0.852 36 N CB -0.437 38.174 38.487 0.207 0.000 1.003 36 N HN 0.645 nan 8.380 nan 0.000 0.424 37 F N 1.647 121.452 119.950 -0.241 0.000 2.102 37 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 37 F C 2.113 177.592 175.800 -0.535 0.000 1.105 37 F CA 1.082 58.758 58.000 -0.540 0.000 1.239 37 F CB -0.561 38.218 39.000 -0.370 0.000 0.991 37 F HN 0.050 nan 8.300 nan 0.000 0.474 38 c N 0.997 119.234 118.600 -0.605 0.000 2.425 38 c HA -0.160 4.410 4.570 -0.000 0.000 0.277 38 c C 2.616 176.322 174.090 -0.640 0.000 1.280 38 c CA 1.181 57.016 56.329 -0.823 0.000 1.744 38 c CB -1.511 40.203 42.510 -1.327 0.000 1.989 38 c HN 0.545 nan 8.230 nan 0.000 0.491 39 N N 1.310 119.737 118.700 -0.454 0.000 2.104 39 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 39 N C 1.852 177.214 175.510 -0.245 0.000 1.024 39 N CA 1.754 54.694 53.050 -0.184 0.000 0.853 39 N CB -0.491 37.975 38.487 -0.036 0.000 1.008 39 N HN 0.558 nan 8.380 nan 0.000 0.424 40 A N 0.592 123.176 122.820 -0.394 0.000 1.930 40 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 40 A C 2.517 179.825 177.584 -0.460 0.000 1.175 40 A CA 0.973 52.763 52.037 -0.411 0.000 0.627 40 A CB -0.621 17.983 19.000 -0.659 0.000 0.815 40 A HN 0.096 nan 8.150 nan 0.000 0.443 41 V N -0.326 119.191 119.914 -0.662 0.000 2.295 41 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 41 V C 2.575 178.496 176.094 -0.288 0.000 1.049 41 V CA 2.062 64.041 62.300 -0.534 0.000 1.024 41 V CB -0.763 30.678 31.823 -0.637 0.000 0.648 41 V HN 0.376 nan 8.190 nan 0.000 0.447 42 V N -0.262 119.512 119.914 -0.234 0.000 2.343 42 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 42 V C 2.414 178.449 176.094 -0.099 0.000 1.051 42 V CA 2.041 64.269 62.300 -0.121 0.000 1.036 42 V CB -0.660 31.127 31.823 -0.060 0.000 0.654 42 V HN 0.616 nan 8.190 nan 0.000 0.451 43 E N 0.571 120.705 120.200 -0.110 0.000 2.160 43 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 43 E C 2.158 178.716 176.600 -0.069 0.000 0.991 43 E CA 1.574 57.931 56.400 -0.073 0.000 0.810 43 E CB -0.175 29.488 29.700 -0.062 0.000 0.742 43 E HN 0.741 nan 8.360 nan 0.000 0.466 44 S N 0.505 116.146 115.700 -0.098 0.000 2.593 44 S HA -0.039 4.431 4.470 -0.000 0.000 0.217 44 S C 0.736 175.295 174.600 -0.068 0.000 0.966 44 S CA 0.347 58.499 58.200 -0.080 0.000 0.914 44 S CB 0.018 63.156 63.200 -0.103 0.000 0.776 44 S HN 0.265 nan 8.310 nan 0.000 0.523 45 N N 0.925 119.585 118.700 -0.068 0.000 2.725 45 N HA -0.176 4.563 4.740 -0.000 0.000 0.249 45 N C 0.764 176.240 175.510 -0.058 0.000 1.103 45 N CA 1.300 54.318 53.050 -0.053 0.000 0.707 45 N CB -1.683 36.782 38.487 -0.035 0.000 1.043 45 N HN 1.241 nan 8.380 nan 0.000 0.553 46 G N -2.717 106.032 108.800 -0.085 0.000 2.159 46 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 46 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 46 G C 0.979 175.837 174.900 -0.071 0.000 0.977 46 G CA 1.279 46.328 45.100 -0.084 0.000 0.652 46 G HN 1.240 nan 8.290 nan 0.000 0.531 47 T N -2.089 112.425 114.554 -0.067 0.000 2.942 47 T HA 0.353 4.703 4.350 -0.000 0.000 0.265 47 T C 1.311 175.982 174.700 -0.048 0.000 1.062 47 T CA 0.969 63.042 62.100 -0.045 0.000 1.139 47 T CB 0.265 69.114 68.868 -0.032 0.000 0.883 47 T HN 0.972 nan 8.240 nan 0.000 0.468 48 L N 3.877 125.047 121.223 -0.090 0.000 2.410 48 L HA 0.439 4.779 4.340 -0.000 0.000 0.273 48 L C 0.283 177.117 176.870 -0.060 0.000 1.144 48 L CA 0.326 55.111 54.840 -0.091 0.000 0.863 48 L CB 0.534 42.467 42.059 -0.210 0.000 1.140 48 L HN 0.524 nan 8.230 nan 0.000 0.463 49 T N 2.399 116.985 114.554 0.053 0.000 2.883 49 T HA 0.573 4.922 4.350 -0.000 0.000 0.284 49 T C -0.576 174.258 174.700 0.222 0.000 1.041 49 T CA -1.004 61.175 62.100 0.133 0.000 1.007 49 T CB 1.071 69.972 68.868 0.054 0.000 1.220 49 T HN 0.570 nan 8.240 nan 0.000 0.552 50 L N 1.683 122.958 121.223 0.087 0.000 2.265 50 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 50 L C 1.402 178.166 176.870 -0.177 0.000 1.058 50 L CA 0.303 54.997 54.840 -0.244 0.000 0.809 50 L CB 1.228 42.957 42.059 -0.551 0.000 1.179 50 L HN 0.912 nan 8.230 nan 0.000 0.429 51 S N 3.362 118.951 115.700 -0.185 0.000 2.356 51 S HA 0.074 4.544 4.470 -0.000 0.000 0.219 51 S C 0.027 174.606 174.600 -0.035 0.000 1.036 51 S CA 1.158 59.311 58.200 -0.079 0.000 0.965 51 S CB -0.224 62.949 63.200 -0.045 0.000 0.864 51 S HN 0.936 nan 8.310 nan 0.000 0.471 52 H N -3.079 115.870 119.070 -0.201 0.000 3.024 52 H HA 0.478 5.034 4.556 -0.000 0.000 0.324 52 H C -1.301 173.863 175.328 -0.274 0.000 1.347 52 H CA -1.139 54.801 56.048 -0.179 0.000 1.182 52 H CB -0.479 29.252 29.762 -0.051 0.000 1.889 52 H HN 0.070 nan 8.280 nan 0.000 0.528 53 F N 1.421 121.382 119.950 0.017 0.000 2.450 53 F HA 0.474 5.000 4.527 -0.000 0.000 0.339 53 F C 1.643 177.497 175.800 0.091 0.000 1.146 53 F CA 1.979 59.954 58.000 -0.043 0.000 1.267 53 F CB 0.804 39.775 39.000 -0.049 0.000 1.178 53 F HN 1.159 nan 8.300 nan 0.000 0.585 54 G N 1.658 110.555 108.800 0.163 0.000 2.663 54 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.686 54 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.686 54 G C -0.973 173.953 174.900 0.043 0.000 1.288 54 G CA -0.765 44.406 45.100 0.119 0.000 0.836 54 G HN 0.889 nan 8.290 nan 0.000 0.584 55 K N -0.513 119.918 120.400 0.053 0.000 2.319 55 K HA 0.565 4.885 4.320 -0.000 0.000 0.265 55 K C 0.972 177.633 176.600 0.101 0.000 1.000 55 K CA -0.227 56.085 56.287 0.041 0.000 0.943 55 K CB 0.407 32.958 32.500 0.085 0.000 0.950 55 K HN 0.649 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.617 118.600 0.028 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.370 56.329 0.069 0.000 1.963 56 c CB 0.000 42.509 42.510 -0.002 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568