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 2jsj_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNAPFDVGIK LSGAQYQQHG RAL 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 4.534 4.527 0.011 0.000 0.279 1 F C 0.000 175.810 175.800 0.017 0.000 0.967 1 F CA 0.000 58.008 58.000 0.013 0.000 1.383 1 F CB 0.000 39.005 39.000 0.008 0.000 1.145 2 N N 2.143 120.907 118.700 0.106 0.000 4.036 2 N HA -0.039 4.754 4.740 0.087 0.000 0.178 2 N C -1.858 173.696 175.510 0.073 0.000 1.378 2 N CA 0.799 53.905 53.050 0.092 0.000 0.851 2 N CB 0.885 39.434 38.487 0.103 0.000 1.714 2 N HN -0.242 8.167 8.380 0.048 0.000 0.771 3 A N 4.025 126.881 122.820 0.060 0.000 3.159 3 A HA 0.511 4.891 4.320 0.099 0.000 0.330 3 A C -2.099 175.541 177.584 0.094 0.000 1.032 3 A CA -1.661 50.422 52.037 0.077 0.000 0.841 3 A CB 0.338 19.366 19.000 0.046 0.000 1.093 3 A HN 0.071 8.248 8.150 0.045 0.000 0.478 4 P HA -0.002 4.448 4.420 0.050 0.000 0.229 4 P C -1.452 175.872 177.300 0.039 0.000 1.160 4 P CA -0.009 63.141 63.100 0.082 0.000 0.777 4 P CB 0.416 32.174 31.700 0.097 0.000 0.814 5 F N -1.951 118.029 119.950 0.050 0.000 2.631 5 F HA 0.146 4.705 4.527 0.053 0.000 0.350 5 F C -0.661 175.175 175.800 0.061 0.000 1.080 5 F CA -1.402 56.627 58.000 0.050 0.000 1.026 5 F CB 3.449 42.468 39.000 0.032 0.000 1.347 5 F HN -1.013 7.421 8.300 0.293 0.041 0.501 6 D N -1.319 119.308 120.400 0.377 0.000 2.469 6 D HA 0.009 4.760 4.640 0.185 0.000 0.213 6 D C 0.225 176.642 176.300 0.194 0.000 1.135 6 D CA -0.154 53.985 54.000 0.233 0.000 0.834 6 D CB 0.709 41.633 40.800 0.207 0.000 1.009 6 D HN 0.145 8.866 8.370 0.586 0.000 0.507 7 V N 1.791 121.840 119.914 0.225 0.000 1.909 7 V HA -0.137 4.030 4.120 0.079 0.000 0.253 7 V C -0.387 175.731 176.094 0.041 0.000 1.734 7 V CA 1.292 63.639 62.300 0.079 0.000 1.661 7 V CB -1.812 29.975 31.823 -0.060 0.000 1.552 7 V HN -0.268 8.107 8.190 0.382 0.044 0.506 8 G N 3.116 111.952 108.800 0.059 0.000 2.767 8 G HA2 -0.139 3.837 3.960 0.026 0.000 0.228 8 G HA3 -0.139 3.839 3.960 0.029 0.000 0.228 8 G C -1.159 173.767 174.900 0.044 0.000 1.271 8 G CA 0.049 45.172 45.100 0.038 0.000 1.029 8 G HN 0.423 8.688 8.290 0.077 0.071 0.543 9 I N -0.065 120.535 120.570 0.050 0.000 3.812 9 I HA 0.078 4.269 4.170 0.035 0.000 0.319 9 I C -0.347 175.784 176.117 0.023 0.000 1.353 9 I CA -1.969 59.355 61.300 0.041 0.000 1.170 9 I CB 0.278 38.312 38.000 0.055 0.000 1.057 9 I HN -0.482 7.763 8.210 0.058 0.000 0.411 10 K N -0.165 120.248 120.400 0.020 0.000 4.430 10 K HA -0.377 3.950 4.320 0.013 0.000 0.283 10 K C -0.498 176.109 176.600 0.012 0.000 0.845 10 K CA 0.739 57.033 56.287 0.013 0.000 0.819 10 K CB -1.762 30.742 32.500 0.007 0.000 1.735 10 K HN -0.147 8.019 8.250 0.023 0.098 0.429 11 L N -2.235 118.999 121.223 0.017 0.000 3.838 11 L HA -0.483 3.868 4.340 0.019 0.000 0.053 11 L C 0.770 177.651 176.870 0.019 0.000 4.244 11 L CA 1.183 56.033 54.840 0.016 0.000 0.724 11 L CB -0.599 41.465 42.059 0.009 0.000 3.466 11 L HN 0.135 8.377 8.230 0.020 0.000 0.932 12 S N -1.516 114.189 115.700 0.010 0.000 3.365 12 S HA -0.385 4.082 4.470 -0.005 0.000 0.377 12 S C 0.892 175.498 174.600 0.010 0.000 1.043 12 S CA 0.679 58.882 58.200 0.004 0.000 1.101 12 S CB -0.328 62.874 63.200 0.004 0.000 0.900 12 S HN -0.061 8.237 8.310 0.005 0.015 0.480 13 G N -0.489 108.319 108.800 0.014 0.000 2.606 13 G HA2 -0.309 3.669 3.960 0.030 0.000 0.223 13 G HA3 -0.309 3.660 3.960 0.016 0.000 0.223 13 G C 0.389 175.299 174.900 0.016 0.000 1.106 13 G CA 1.247 46.359 45.100 0.020 0.000 0.745 13 G HN 0.287 8.558 8.290 0.012 0.026 0.597 14 A N 0.987 123.806 122.820 -0.001 0.000 1.953 14 A HA -0.201 4.113 4.320 -0.010 0.000 0.212 14 A C 0.878 178.450 177.584 -0.020 0.000 1.250 14 A CA 2.081 54.108 52.037 -0.016 0.000 0.726 14 A CB -0.207 18.773 19.000 -0.034 0.000 0.837 14 A HN -0.349 7.769 8.150 -0.005 0.029 0.481 15 Q N -3.632 116.127 119.800 -0.069 0.000 2.994 15 Q HA 0.027 4.339 4.340 -0.046 0.000 0.189 15 Q C -1.109 174.865 176.000 -0.043 0.000 1.108 15 Q CA -0.154 55.560 55.803 -0.149 0.000 0.683 15 Q CB 1.809 30.297 28.738 -0.418 0.000 3.959 15 Q HN -0.123 8.099 8.270 -0.081 0.000 0.357 16 Y N -8.330 111.969 120.300 -0.001 0.000 2.723 16 Y HA 0.360 5.069 4.550 0.015 -0.150 0.272 16 Y C -0.498 175.414 175.900 0.020 0.000 1.142 16 Y CA 0.314 58.418 58.100 0.006 0.000 1.217 16 Y CB 1.140 39.593 38.460 -0.013 0.000 1.391 16 Y HN -0.255 7.330 8.280 -1.158 0.000 0.479 17 Q N -1.469 118.222 119.800 -0.180 0.000 2.140 17 Q HA 0.091 4.472 4.340 0.068 0.000 0.227 17 Q C -0.873 175.072 176.000 -0.091 0.000 0.798 17 Q CA -1.031 54.783 55.803 0.019 0.000 0.987 17 Q CB 1.425 30.336 28.738 0.289 0.000 1.161 17 Q HN -0.544 7.073 8.270 -1.088 0.000 0.480 18 Q N -1.317 118.318 119.800 -0.275 0.000 2.417 18 Q HA -0.298 3.894 4.340 -0.246 0.000 0.350 18 Q C -0.510 175.455 176.000 -0.059 0.000 1.364 18 Q CA 0.496 56.192 55.803 -0.178 0.000 1.024 18 Q CB -0.845 27.826 28.738 -0.111 0.000 1.235 18 Q HN 0.114 8.098 8.270 -0.476 0.000 0.388 19 H N -1.201 117.745 119.070 -0.207 0.000 2.325 19 H HA -0.293 4.223 4.556 -0.066 0.000 0.293 19 H C 1.012 176.295 175.328 -0.075 0.000 1.106 19 H CA 1.705 57.694 56.048 -0.098 0.000 1.247 19 H CB 0.364 30.092 29.762 -0.058 0.000 1.359 19 H HN -0.013 8.217 8.280 -0.084 0.000 0.488 20 G N -3.696 105.122 108.800 0.029 0.000 2.508 20 G HA2 -0.270 3.673 3.960 -0.028 0.000 0.232 20 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.232 20 G C -1.334 173.566 174.900 -0.000 0.000 1.450 20 G CA -0.594 44.500 45.100 -0.009 0.000 0.923 20 G HN -0.051 8.252 8.290 0.015 -0.004 0.559 21 R N -2.342 118.151 120.500 -0.013 0.000 2.386 21 R HA -0.508 3.820 4.340 -0.020 0.000 0.304 21 R C -1.250 175.055 176.300 0.008 0.000 1.063 21 R CA 1.200 57.294 56.100 -0.010 0.000 0.959 21 R CB -0.823 29.469 30.300 -0.013 0.000 2.634 21 R HN 0.159 8.410 8.270 -0.032 0.000 0.513 22 A N 4.032 126.863 122.820 0.017 0.000 2.495 22 A HA 0.062 4.395 4.320 0.021 0.000 0.297 22 A C -1.454 176.148 177.584 0.030 0.000 1.036 22 A CA -0.261 51.795 52.037 0.031 0.000 0.982 22 A CB 0.781 19.814 19.000 0.056 0.000 1.476 22 A HN 0.239 8.393 8.150 0.007 0.000 0.393 23 L N 0.000 121.235 121.223 0.019 0.000 2.949 23 L HA 0.000 4.348 4.340 0.013 0.000 0.249 23 L CA 0.000 54.850 54.840 0.017 0.000 0.813 23 L CB 0.000 42.070 42.059 0.018 0.000 0.961 23 L HN 0.000 8.239 8.230 0.015 0.000 0.502