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 1qiz_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH LVEALYLVCG ERGFFYTPKT 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.818 175.800 0.031 0.000 0.967 1 F CA 0.000 58.011 58.000 0.018 0.000 1.383 1 F CB 0.000 39.008 39.000 0.013 0.000 1.145 2 V N 0.272 120.213 119.914 0.044 0.000 3.647 2 V HA -0.018 4.075 4.120 -0.045 0.000 0.279 2 V C 1.694 177.873 176.094 0.142 0.000 1.314 2 V CA 0.794 63.139 62.300 0.076 0.000 1.125 2 V CB -0.194 31.617 31.823 -0.020 0.000 0.907 2 V HN 0.460 nan 8.190 nan 0.000 0.434 3 N N 1.039 119.812 118.700 0.120 0.000 2.061 3 N HA -0.224 4.489 4.740 -0.045 0.000 0.193 3 N C 1.846 177.426 175.510 0.116 0.000 1.030 3 N CA 1.685 54.798 53.050 0.104 0.000 0.856 3 N CB -0.187 38.352 38.487 0.087 0.000 1.023 3 N HN 0.582 nan 8.380 nan 0.000 0.424 4 Q N -1.292 118.590 119.800 0.137 0.000 2.230 4 Q HA -0.058 4.255 4.340 -0.045 0.000 0.202 4 Q C 1.571 177.663 176.000 0.154 0.000 0.963 4 Q CA 0.710 56.589 55.803 0.127 0.000 0.866 4 Q CB -0.166 28.646 28.738 0.123 0.000 0.931 4 Q HN 0.471 nan 8.270 nan 0.000 0.452 5 Y N 1.126 121.469 120.300 0.071 0.000 2.181 5 Y HA -0.186 4.340 4.550 -0.041 0.000 0.288 5 Y C 1.635 177.571 175.900 0.060 0.000 1.146 5 Y CA 1.359 59.498 58.100 0.065 0.000 1.164 5 Y CB 0.021 38.513 38.460 0.054 0.000 0.982 5 Y HN 0.012 nan 8.280 nan 0.000 0.515 6 L N -1.308 119.981 121.223 0.110 0.000 2.093 6 L HA -0.218 4.095 4.340 -0.045 0.000 0.208 6 L C 2.823 179.760 176.870 0.112 0.000 1.085 6 L CA 1.181 56.065 54.840 0.072 0.000 0.755 6 L CB -0.989 41.147 42.059 0.129 0.000 0.904 6 L HN 0.423 nan 8.230 nan 0.000 0.435 7 C N 0.710 120.064 119.300 0.091 0.000 2.429 7 C HA -0.107 4.326 4.460 -0.045 0.000 0.277 7 C C 2.896 177.921 174.990 0.057 0.000 1.262 7 C CA 1.019 60.087 59.018 0.083 0.000 1.733 7 C CB -1.233 26.535 27.740 0.047 0.000 2.010 7 C HN 0.634 nan 8.230 nan 0.000 0.483 8 G N 0.121 108.920 108.800 -0.001 0.000 2.422 8 G HA2 -0.218 3.715 3.960 -0.045 0.000 0.218 8 G HA3 -0.218 3.715 3.960 -0.045 0.000 0.218 8 G C 1.897 176.691 174.900 -0.177 0.000 1.146 8 G CA 1.452 46.527 45.100 -0.042 0.000 0.769 8 G HN 0.774 nan 8.290 nan 0.000 0.547 9 S N -0.367 115.190 115.700 -0.239 0.000 2.423 9 S HA -0.101 4.342 4.470 -0.045 0.000 0.231 9 S C 1.987 176.409 174.600 -0.297 0.000 1.014 9 S CA 1.207 59.218 58.200 -0.315 0.000 0.965 9 S CB -0.613 62.371 63.200 -0.360 0.000 0.785 9 S HN 0.543 nan 8.310 nan 0.000 0.495 10 H N 0.927 119.915 119.070 -0.137 0.000 2.436 10 H HA 0.232 4.761 4.556 -0.045 0.000 0.294 10 H C 2.100 177.358 175.328 -0.117 0.000 1.048 10 H CA 1.132 57.117 56.048 -0.105 0.000 1.353 10 H CB -0.126 29.592 29.762 -0.072 0.000 1.414 10 H HN 0.368 nan 8.280 nan 0.000 0.536 11 L N 0.062 121.275 121.223 -0.017 0.000 2.046 11 L HA -0.162 4.151 4.340 -0.045 0.000 0.208 11 L C 2.627 179.377 176.870 -0.200 0.000 1.077 11 L CA 0.719 55.514 54.840 -0.076 0.000 0.747 11 L CB -0.310 41.732 42.059 -0.028 0.000 0.896 11 L HN 0.057 nan 8.230 nan 0.000 0.432 12 V N -0.239 119.501 119.914 -0.291 0.000 2.407 12 V HA -0.311 3.782 4.120 -0.045 0.000 0.248 12 V C 2.401 178.354 176.094 -0.234 0.000 1.055 12 V CA 1.914 63.993 62.300 -0.368 0.000 1.049 12 V CB -0.228 31.353 31.823 -0.403 0.000 0.662 12 V HN 0.435 nan 8.190 nan 0.000 0.455 13 E N -0.279 119.827 120.200 -0.157 0.000 2.072 13 E HA -0.149 4.174 4.350 -0.045 0.000 0.191 13 E C 2.220 178.806 176.600 -0.023 0.000 0.985 13 E CA 1.315 57.671 56.400 -0.073 0.000 0.801 13 E CB -0.324 29.328 29.700 -0.080 0.000 0.750 13 E HN 0.595 nan 8.360 nan 0.000 0.452 14 A N 0.284 123.064 122.820 -0.067 0.000 1.930 14 A HA -0.117 4.176 4.320 -0.045 0.000 0.217 14 A C 2.132 179.643 177.584 -0.122 0.000 1.175 14 A CA 0.860 52.862 52.037 -0.059 0.000 0.627 14 A CB -0.548 18.421 19.000 -0.051 0.000 0.815 14 A HN 0.249 nan 8.150 nan 0.000 0.443 15 L N -2.096 118.961 121.223 -0.276 0.000 2.017 15 L HA -0.211 4.102 4.340 -0.045 0.000 0.208 15 L C 2.553 179.208 176.870 -0.358 0.000 1.073 15 L CA 1.867 56.411 54.840 -0.493 0.000 0.745 15 L CB -0.627 40.778 42.059 -1.091 0.000 0.894 15 L HN 0.586 nan 8.230 nan 0.000 0.432 16 Y N 0.685 120.791 120.300 -0.325 0.000 2.114 16 Y HA -0.318 4.250 4.550 0.029 0.000 0.282 16 Y C 2.314 178.233 175.900 0.032 0.000 1.165 16 Y CA 1.869 59.994 58.100 0.041 0.000 1.148 16 Y CB -0.189 38.318 38.460 0.079 0.000 0.972 16 Y HN 0.025 nan 8.280 nan 0.000 0.504 17 L N -1.678 119.556 121.223 0.018 0.000 2.095 17 L HA -0.159 4.154 4.340 -0.045 0.000 0.204 17 L C 2.313 179.139 176.870 -0.073 0.000 1.080 17 L CA 0.878 55.695 54.840 -0.038 0.000 0.759 17 L CB -0.797 41.288 42.059 0.042 0.000 0.914 17 L HN 0.065 nan 8.230 nan 0.000 0.439 18 V N -0.707 119.171 119.914 -0.061 0.000 2.295 18 V HA -0.300 3.793 4.120 -0.045 0.000 0.246 18 V C 2.502 178.570 176.094 -0.042 0.000 1.049 18 V CA 1.880 64.151 62.300 -0.048 0.000 1.024 18 V CB -0.595 31.200 31.823 -0.047 0.000 0.648 18 V HN 0.557 nan 8.190 nan 0.000 0.447 19 C N -0.397 118.882 119.300 -0.035 0.000 2.464 19 C HA 0.363 4.796 4.460 -0.045 0.000 0.278 19 C C 2.067 177.042 174.990 -0.025 0.000 1.375 19 C CA 0.115 59.142 59.018 0.015 0.000 1.761 19 C CB -1.363 26.457 27.740 0.134 0.000 1.944 19 C HN 0.849 nan 8.230 nan 0.000 0.509 20 G N 1.618 110.349 108.800 -0.115 0.000 2.611 20 G HA2 -0.357 3.576 3.960 -0.045 0.000 0.301 20 G HA3 -0.357 3.576 3.960 -0.045 0.000 0.301 20 G C 0.427 175.259 174.900 -0.113 0.000 1.233 20 G CA 0.928 45.936 45.100 -0.155 0.000 0.993 20 G HN 0.526 nan 8.290 nan 0.000 0.553 21 E N 1.079 121.240 120.200 -0.066 0.000 2.482 21 E HA 0.169 4.492 4.350 -0.045 0.000 0.196 21 E C 2.417 179.007 176.600 -0.016 0.000 1.047 21 E CA 0.755 57.131 56.400 -0.040 0.000 0.869 21 E CB -0.066 29.619 29.700 -0.025 0.000 0.836 21 E HN 0.568 nan 8.360 nan 0.000 0.520 22 R N 0.903 121.402 120.500 -0.001 0.000 2.105 22 R HA -0.001 4.312 4.340 -0.045 0.000 0.239 22 R C 1.176 177.499 176.300 0.037 0.000 1.135 22 R CA 0.822 56.935 56.100 0.022 0.000 0.967 22 R CB -0.613 29.710 30.300 0.039 0.000 0.861 22 R HN 0.244 nan 8.270 nan 0.000 0.442 23 G N 0.264 109.097 108.800 0.055 0.000 2.725 23 G HA2 -0.209 3.725 3.960 -0.045 0.000 0.220 23 G HA3 -0.209 3.725 3.960 -0.045 0.000 0.220 23 G C -0.334 174.686 174.900 0.199 0.000 1.357 23 G CA -0.149 44.981 45.100 0.050 0.000 0.866 23 G HN 0.368 nan 8.290 nan 0.000 0.548 24 F N -3.431 116.578 119.950 0.099 0.000 2.831 24 F HA 0.831 5.312 4.527 -0.076 0.000 0.318 24 F C -1.107 174.841 175.800 0.246 0.000 1.174 24 F CA -1.729 56.361 58.000 0.149 0.000 0.918 24 F CB 1.238 40.312 39.000 0.122 0.000 1.364 24 F HN 1.182 nan 8.300 nan 0.000 0.475 25 F N 2.289 122.461 119.950 0.370 0.000 2.507 25 F HA 0.698 5.195 4.527 -0.050 0.000 0.325 25 F C -2.133 173.920 175.800 0.422 0.000 1.116 25 F CA -1.988 56.161 58.000 0.248 0.000 0.930 25 F CB 1.647 40.727 39.000 0.134 0.000 1.146 25 F HN 0.607 nan 8.300 nan 0.000 0.447 26 Y N 4.638 124.917 120.300 -0.036 0.000 2.331 26 Y HA 0.608 5.134 4.550 -0.041 0.000 0.326 26 Y C -1.514 174.208 175.900 -0.297 0.000 1.020 26 Y CA -0.457 57.510 58.100 -0.222 0.000 1.136 26 Y CB 1.762 40.316 38.460 0.156 0.000 1.157 26 Y HN 0.674 nan 8.280 nan 0.000 0.444 27 T N 7.564 121.450 114.554 -1.113 0.000 3.050 27 T HA 0.278 4.601 4.350 -0.045 0.000 0.310 27 T C -2.491 171.765 174.700 -0.739 0.000 0.978 27 T CA -1.149 60.511 62.100 -0.733 0.000 1.013 27 T CB 1.536 70.205 68.868 -0.332 0.000 1.000 27 T HN 0.501 nan 8.240 nan 0.000 0.447 28 P HA 0.374 nan 4.420 nan 0.000 0.253 28 P C -0.499 176.714 177.300 -0.145 0.000 1.459 28 P CA -0.287 62.597 63.100 -0.360 0.000 0.908 28 P CB 0.143 31.729 31.700 -0.191 0.000 1.470 29 K N 0.521 120.847 120.400 -0.124 0.000 2.834 29 K HA 0.390 4.683 4.320 -0.045 0.000 0.259 29 K C -0.774 175.805 176.600 -0.035 0.000 1.158 29 K CA -0.033 56.224 56.287 -0.050 0.000 1.068 29 K CB 1.048 33.537 32.500 -0.018 0.000 1.324 29 K HN 0.161 nan 8.250 nan 0.000 0.552 30 T N 0.000 114.534 114.554 -0.033 0.000 3.816 30 T HA 0.000 4.323 4.350 -0.045 0.000 0.228 30 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 30 T CB 0.000 68.875 68.868 0.012 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658