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 3sgb_1_I DATA FIRST_RESID 7 DATA SEQUENCE DcSEYPKPAc TLEYRPLcGS DNKTYGNKcN FcNAVVESNG TLTLSHFGKc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.357 176.300 0.096 0.000 2.045 7 D CA 0.000 54.047 54.000 0.078 0.000 0.868 7 D CB 0.000 40.849 40.800 0.081 0.000 0.688 8 c N 2.930 121.571 118.600 0.067 0.000 2.513 8 c HA 0.220 4.790 4.570 -0.000 0.000 0.281 8 c C 2.073 176.275 174.090 0.187 0.000 1.501 8 c CA 0.114 56.480 56.329 0.061 0.000 1.749 8 c CB -1.369 41.038 42.510 -0.171 0.000 2.955 8 c HN 0.600 nan 8.230 nan 0.000 0.532 9 S N 0.949 116.753 115.700 0.174 0.000 2.395 9 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 9 S C 1.064 175.734 174.600 0.118 0.000 1.027 9 S CA 0.855 59.123 58.200 0.115 0.000 0.965 9 S CB -0.355 62.887 63.200 0.070 0.000 0.812 9 S HN 0.766 nan 8.310 nan 0.000 0.482 10 E N 0.352 120.636 120.200 0.141 0.000 2.438 10 E HA 0.174 4.523 4.350 -0.000 0.000 0.192 10 E C -0.811 175.654 176.600 -0.224 0.000 1.110 10 E CA -0.015 56.361 56.400 -0.040 0.000 0.893 10 E CB -0.241 29.383 29.700 -0.126 0.000 0.990 10 E HN 0.660 nan 8.360 nan 0.000 0.490 11 Y N 0.565 120.857 120.300 -0.014 0.000 2.630 11 Y HA 0.350 4.900 4.550 -0.001 0.000 0.337 11 Y C -1.856 174.027 175.900 -0.029 0.000 1.051 11 Y CA -2.848 55.238 58.100 -0.023 0.000 1.121 11 Y CB 0.901 39.337 38.460 -0.039 0.000 1.299 11 Y HN -0.072 nan 8.280 nan 0.000 0.498 12 P HA 0.234 nan 4.420 nan 0.000 0.274 12 P C -1.524 175.780 177.300 0.007 0.000 1.246 12 P CA -0.493 62.700 63.100 0.154 0.000 0.795 12 P CB 1.165 32.915 31.700 0.084 0.000 1.006 13 K N 1.081 121.505 120.400 0.039 0.000 2.316 13 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 13 K C -1.678 174.929 176.600 0.011 0.000 0.934 13 K CA -1.627 54.622 56.287 -0.063 0.000 0.802 13 K CB 1.954 34.365 32.500 -0.148 0.000 1.171 13 K HN 0.270 nan 8.250 nan 0.000 0.426 14 P HA -0.047 nan 4.420 nan 0.000 0.223 14 P C -0.421 176.891 177.300 0.020 0.000 1.151 14 P CA 0.671 63.775 63.100 0.007 0.000 0.787 14 P CB 0.443 32.141 31.700 -0.004 0.000 0.788 15 A N -1.738 121.095 122.820 0.022 0.000 2.612 15 A HA 0.597 4.917 4.320 -0.000 0.000 0.293 15 A C -1.426 176.187 177.584 0.049 0.000 1.075 15 A CA -0.470 51.589 52.037 0.036 0.000 0.680 15 A CB 0.845 19.861 19.000 0.026 0.000 1.279 15 A HN 0.069 nan 8.150 nan 0.000 0.411 16 c N 0.959 119.599 118.600 0.066 0.000 2.634 16 c HA 0.829 5.399 4.570 -0.000 0.000 0.313 16 c C 0.917 175.049 174.090 0.070 0.000 1.198 16 c CA -0.021 56.359 56.329 0.085 0.000 1.605 16 c CB 1.549 44.129 42.510 0.117 0.000 2.196 16 c HN 1.100 nan 8.230 nan 0.000 0.486 17 T N 0.274 114.869 114.554 0.069 0.000 2.856 17 T HA 0.416 4.766 4.350 -0.000 0.000 0.306 17 T C -0.103 174.642 174.700 0.076 0.000 1.062 17 T CA -0.203 61.934 62.100 0.062 0.000 1.083 17 T CB 0.255 69.156 68.868 0.054 0.000 0.984 17 T HN 0.545 nan 8.240 nan 0.000 0.542 18 L N 1.231 122.497 121.223 0.072 0.000 3.100 18 L HA 0.285 4.625 4.340 -0.000 0.000 0.259 18 L C 0.759 177.689 176.870 0.101 0.000 1.316 18 L CA -0.769 54.123 54.840 0.088 0.000 0.992 18 L CB -0.210 41.893 42.059 0.073 0.000 1.390 18 L HN 0.743 nan 8.230 nan 0.000 0.550 19 E N 0.241 120.501 120.200 0.101 0.000 2.349 19 E HA 0.018 4.368 4.350 -0.000 0.000 0.265 19 E C -1.207 175.495 176.600 0.170 0.000 1.064 19 E CA -0.527 55.943 56.400 0.116 0.000 0.886 19 E CB 1.322 31.073 29.700 0.085 0.000 1.036 19 E HN 0.198 nan 8.360 nan 0.000 0.413 20 Y N 1.846 122.169 120.300 0.039 0.000 2.404 20 Y HA 0.383 4.932 4.550 -0.001 0.000 0.344 20 Y C -0.478 175.448 175.900 0.043 0.000 0.970 20 Y CA -0.578 57.547 58.100 0.042 0.000 1.180 20 Y CB 0.782 39.261 38.460 0.032 0.000 1.138 20 Y HN 0.438 nan 8.280 nan 0.000 0.510 21 R N 7.561 127.891 120.500 -0.285 0.000 2.797 21 R HA 0.258 4.598 4.340 -0.000 0.000 0.274 21 R C -2.922 173.182 176.300 -0.327 0.000 1.652 21 R CA -1.765 54.189 56.100 -0.243 0.000 1.175 21 R CB 1.193 31.449 30.300 -0.073 0.000 1.283 21 R HN 0.461 nan 8.270 nan 0.000 0.513 22 P HA 0.212 nan 4.420 nan 0.000 0.274 22 P C -0.626 176.582 177.300 -0.154 0.000 1.231 22 P CA -0.164 62.703 63.100 -0.388 0.000 0.790 22 P CB 1.358 32.756 31.700 -0.503 0.000 0.951 23 L N 0.884 122.033 121.223 -0.124 0.000 2.371 23 L HA 0.515 4.855 4.340 -0.000 0.000 0.262 23 L C -0.193 176.555 176.870 -0.204 0.000 1.006 23 L CA -0.979 53.737 54.840 -0.205 0.000 0.818 23 L CB 2.427 44.264 42.059 -0.370 0.000 1.354 23 L HN 0.422 nan 8.230 nan 0.000 0.415 24 c N 1.540 119.906 118.600 -0.390 0.000 2.281 24 c HA 0.775 5.345 4.570 -0.000 0.000 0.323 24 c C 0.767 174.691 174.090 -0.275 0.000 1.270 24 c CA -0.417 55.696 56.329 -0.360 0.000 1.559 24 c CB -0.061 41.964 42.510 -0.808 0.000 2.239 24 c HN 0.895 nan 8.230 nan 0.000 0.488 25 G N 3.603 112.435 108.800 0.052 0.000 2.537 25 G HA2 0.368 4.327 3.960 -0.000 0.000 0.273 25 G HA3 0.368 4.327 3.960 -0.000 0.000 0.273 25 G C 0.939 175.884 174.900 0.075 0.000 1.189 25 G CA 0.324 45.543 45.100 0.198 0.000 0.881 25 G HN 1.273 nan 8.290 nan 0.000 0.535 26 S N -0.677 115.075 115.700 0.087 0.000 2.507 26 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 26 S C 1.334 175.966 174.600 0.054 0.000 0.988 26 S CA 1.333 59.559 58.200 0.042 0.000 0.944 26 S CB -0.042 63.179 63.200 0.034 0.000 0.762 26 S HN 0.668 nan 8.310 nan 0.000 0.526 27 D N 1.130 121.585 120.400 0.093 0.000 2.340 27 D HA 0.023 4.663 4.640 -0.000 0.000 0.220 27 D C 0.187 176.521 176.300 0.057 0.000 1.039 27 D CA -0.067 53.981 54.000 0.079 0.000 0.866 27 D CB -0.923 39.942 40.800 0.109 0.000 0.913 27 D HN 0.312 nan 8.370 nan 0.000 0.523 28 N N -0.167 118.561 118.700 0.047 0.000 2.782 28 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 28 N C -0.240 175.266 175.510 -0.006 0.000 1.101 28 N CA 0.787 53.849 53.050 0.019 0.000 0.764 28 N CB -1.452 37.045 38.487 0.017 0.000 1.122 28 N HN 0.526 nan 8.380 nan 0.000 0.561 29 K N 1.086 121.482 120.400 -0.006 0.000 2.159 29 K HA 0.309 4.629 4.320 -0.000 0.000 0.266 29 K C -0.447 176.037 176.600 -0.193 0.000 0.975 29 K CA -0.224 55.975 56.287 -0.146 0.000 0.865 29 K CB 0.917 33.234 32.500 -0.304 0.000 1.087 29 K HN -0.113 nan 8.250 nan 0.000 0.446 30 T N 4.093 118.538 114.554 -0.181 0.000 2.779 30 T HA 0.125 4.475 4.350 -0.000 0.000 0.296 30 T C -0.805 173.747 174.700 -0.246 0.000 0.938 30 T CA 0.170 62.198 62.100 -0.119 0.000 1.119 30 T CB -0.126 68.734 68.868 -0.014 0.000 0.891 30 T HN 0.309 nan 8.240 nan 0.000 0.526 31 Y N 1.290 121.602 120.300 0.019 0.000 2.326 31 Y HA 0.424 4.974 4.550 -0.001 0.000 0.337 31 Y C 1.566 177.468 175.900 0.003 0.000 1.023 31 Y CA -0.616 57.521 58.100 0.062 0.000 1.143 31 Y CB 1.158 39.716 38.460 0.164 0.000 1.183 31 Y HN 0.803 nan 8.280 nan 0.000 0.485 32 G N 2.448 111.347 108.800 0.165 0.000 2.448 32 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 32 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 32 G C 0.071 174.971 174.900 -0.001 0.000 1.127 32 G CA 0.945 46.110 45.100 0.108 0.000 0.766 32 G HN 0.727 nan 8.290 nan 0.000 0.552 33 N N -2.907 115.842 118.700 0.082 0.000 3.116 33 N HA 0.162 4.901 4.740 -0.000 0.000 0.244 33 N C 0.265 175.840 175.510 0.108 0.000 1.485 33 N CA -0.656 52.429 53.050 0.059 0.000 0.884 33 N CB 0.977 39.507 38.487 0.072 0.000 1.415 33 N HN -0.124 nan 8.380 nan 0.000 0.524 34 K N -0.505 119.950 120.400 0.092 0.000 2.097 34 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 34 K C 1.572 178.229 176.600 0.094 0.000 1.049 34 K CA 1.599 57.951 56.287 0.109 0.000 0.933 34 K CB -0.424 32.136 32.500 0.100 0.000 0.717 34 K HN 0.582 nan 8.250 nan 0.000 0.442 35 c N 1.071 119.760 118.600 0.148 0.000 2.446 35 c HA -0.029 4.541 4.570 -0.000 0.000 0.277 35 c C 2.178 176.334 174.090 0.109 0.000 1.275 35 c CA 1.274 57.735 56.329 0.220 0.000 1.727 35 c CB -1.217 41.462 42.510 0.282 0.000 2.010 35 c HN 0.560 nan 8.230 nan 0.000 0.486 36 N N -0.104 118.674 118.700 0.130 0.000 2.084 36 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 36 N C 1.476 177.005 175.510 0.032 0.000 1.030 36 N CA 1.683 54.816 53.050 0.139 0.000 0.849 36 N CB -0.582 38.041 38.487 0.227 0.000 1.012 36 N HN 0.624 nan 8.380 nan 0.000 0.423 37 F N 1.099 120.956 119.950 -0.156 0.000 2.069 37 F HA -0.242 4.285 4.527 0.001 0.000 0.298 37 F C 2.146 177.650 175.800 -0.494 0.000 1.113 37 F CA 1.196 58.891 58.000 -0.508 0.000 1.214 37 F CB -0.727 38.051 39.000 -0.370 0.000 0.978 37 F HN 0.056 nan 8.300 nan 0.000 0.474 38 c N 0.844 119.099 118.600 -0.575 0.000 2.425 38 c HA -0.179 4.391 4.570 -0.000 0.000 0.277 38 c C 2.621 176.325 174.090 -0.643 0.000 1.280 38 c CA 1.302 57.110 56.329 -0.869 0.000 1.744 38 c CB -1.568 40.003 42.510 -1.566 0.000 1.989 38 c HN 0.547 nan 8.230 nan 0.000 0.491 39 N N 1.211 119.683 118.700 -0.381 0.000 2.084 39 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 39 N C 1.872 177.257 175.510 -0.208 0.000 1.030 39 N CA 1.801 54.775 53.050 -0.126 0.000 0.849 39 N CB -0.577 37.921 38.487 0.019 0.000 1.012 39 N HN 0.534 nan 8.380 nan 0.000 0.423 40 A N 0.482 123.109 122.820 -0.321 0.000 1.930 40 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 40 A C 2.492 179.826 177.584 -0.416 0.000 1.175 40 A CA 1.130 52.972 52.037 -0.325 0.000 0.627 40 A CB -0.699 18.042 19.000 -0.432 0.000 0.815 40 A HN 0.104 nan 8.150 nan 0.000 0.443 41 V N -0.393 119.143 119.914 -0.630 0.000 2.295 41 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 41 V C 2.580 178.505 176.094 -0.282 0.000 1.049 41 V CA 2.051 64.040 62.300 -0.518 0.000 1.024 41 V CB -0.829 30.621 31.823 -0.623 0.000 0.648 41 V HN 0.375 nan 8.190 nan 0.000 0.447 42 V N -0.217 119.555 119.914 -0.236 0.000 2.255 42 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 42 V C 2.461 178.500 176.094 -0.092 0.000 1.051 42 V CA 2.458 64.688 62.300 -0.117 0.000 1.018 42 V CB -0.625 31.166 31.823 -0.053 0.000 0.641 42 V HN 0.641 nan 8.190 nan 0.000 0.445 43 E N 0.428 120.570 120.200 -0.096 0.000 2.171 43 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 43 E C 2.090 178.650 176.600 -0.066 0.000 0.997 43 E CA 1.553 57.914 56.400 -0.065 0.000 0.810 43 E CB -0.128 29.540 29.700 -0.053 0.000 0.738 43 E HN 0.748 nan 8.360 nan 0.000 0.467 44 S N -0.040 115.601 115.700 -0.098 0.000 2.593 44 S HA -0.043 4.426 4.470 -0.000 0.000 0.217 44 S C 0.710 175.268 174.600 -0.069 0.000 0.966 44 S CA 0.514 58.666 58.200 -0.081 0.000 0.914 44 S CB 0.038 63.175 63.200 -0.104 0.000 0.776 44 S HN 0.417 nan 8.310 nan 0.000 0.523 45 N N 0.926 119.584 118.700 -0.069 0.000 2.754 45 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 45 N C 0.706 176.182 175.510 -0.057 0.000 1.093 45 N CA 1.282 54.301 53.050 -0.052 0.000 0.699 45 N CB -1.718 36.748 38.487 -0.036 0.000 1.016 45 N HN 1.268 nan 8.380 nan 0.000 0.552 46 G N -2.558 106.193 108.800 -0.082 0.000 2.136 46 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 46 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 46 G C 0.889 175.746 174.900 -0.072 0.000 0.989 46 G CA 0.897 45.948 45.100 -0.082 0.000 0.682 46 G HN 0.553 nan 8.290 nan 0.000 0.522 47 T N -0.611 113.899 114.554 -0.073 0.000 2.978 47 T HA 0.220 4.570 4.350 -0.000 0.000 0.262 47 T C 1.151 175.818 174.700 -0.055 0.000 1.063 47 T CA 1.015 63.084 62.100 -0.052 0.000 1.140 47 T CB -0.048 68.794 68.868 -0.042 0.000 0.886 47 T HN 0.438 nan 8.240 nan 0.000 0.470 48 L N 3.137 124.303 121.223 -0.095 0.000 2.380 48 L HA 0.441 4.780 4.340 -0.000 0.000 0.273 48 L C 0.332 177.162 176.870 -0.066 0.000 1.138 48 L CA 0.316 55.098 54.840 -0.097 0.000 0.832 48 L CB 0.799 42.729 42.059 -0.216 0.000 1.124 48 L HN 0.169 nan 8.230 nan 0.000 0.454 49 T N 2.241 116.822 114.554 0.044 0.000 2.887 49 T HA 0.541 4.891 4.350 -0.000 0.000 0.292 49 T C -0.735 174.075 174.700 0.183 0.000 1.087 49 T CA -0.941 61.227 62.100 0.115 0.000 1.009 49 T CB 1.024 69.912 68.868 0.032 0.000 1.203 49 T HN 0.600 nan 8.240 nan 0.000 0.518 50 L N 1.963 123.223 121.223 0.062 0.000 2.290 50 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 50 L C 1.486 178.212 176.870 -0.241 0.000 1.078 50 L CA 0.372 55.049 54.840 -0.271 0.000 0.815 50 L CB 1.317 43.056 42.059 -0.533 0.000 1.162 50 L HN 0.945 nan 8.230 nan 0.000 0.435 51 S N 3.235 118.777 115.700 -0.263 0.000 2.356 51 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 51 S C 0.062 174.561 174.600 -0.168 0.000 1.036 51 S CA 1.156 59.249 58.200 -0.177 0.000 0.965 51 S CB -0.207 62.894 63.200 -0.165 0.000 0.864 51 S HN 0.933 nan 8.310 nan 0.000 0.471 52 H N -3.115 115.783 119.070 -0.286 0.000 2.950 52 H HA 0.491 5.047 4.556 -0.000 0.000 0.307 52 H C -1.325 173.749 175.328 -0.423 0.000 1.403 52 H CA -1.211 54.647 56.048 -0.317 0.000 1.145 52 H CB -0.345 29.354 29.762 -0.105 0.000 1.844 52 H HN 0.098 nan 8.280 nan 0.000 0.515 53 F N 0.955 120.944 119.950 0.064 0.000 2.410 53 F HA 0.526 5.053 4.527 0.000 0.000 0.334 53 F C 1.623 177.492 175.800 0.115 0.000 1.134 53 F CA 1.367 59.362 58.000 -0.007 0.000 1.227 53 F CB 0.889 39.868 39.000 -0.033 0.000 1.194 53 F HN 1.160 nan 8.300 nan 0.000 0.571 54 G N 1.591 110.505 108.800 0.189 0.000 2.685 54 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.387 54 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.387 54 G C -0.841 174.102 174.900 0.071 0.000 1.324 54 G CA -1.165 44.008 45.100 0.120 0.000 0.878 54 G HN 0.666 nan 8.290 nan 0.000 0.527 55 K N -0.838 119.612 120.400 0.082 0.000 2.336 55 K HA 0.375 4.695 4.320 -0.000 0.000 0.262 55 K C 0.999 177.684 176.600 0.141 0.000 0.992 55 K CA 0.059 56.394 56.287 0.081 0.000 0.927 55 K CB 0.269 32.834 32.500 0.108 0.000 0.956 55 K HN 0.631 nan 8.250 nan 0.000 0.495 56 c N 0.000 118.642 118.600 0.071 0.000 0.000 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 56 c CA 0.000 56.388 56.329 0.098 0.000 0.000 56 c CB 0.000 42.520 42.510 0.017 0.000 0.000 56 c HN 0.000 nan 8.230 nan 0.000 0.000