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 2nlg_1_D DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TEIQGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.844 40.800 0.073 0.000 0.688 2 H N -0.591 118.455 119.070 -0.040 0.000 2.319 2 H HA -0.213 4.343 4.556 0.001 0.000 0.297 2 H C 1.312 176.654 175.328 0.024 0.000 1.097 2 H CA 2.242 58.252 56.048 -0.064 0.000 1.285 2 H CB -0.091 29.700 29.762 0.048 0.000 1.368 2 H HN 0.500 nan 8.280 nan 0.000 0.495 3 Y N 1.648 121.917 120.300 -0.052 0.000 2.145 3 Y HA -0.229 4.322 4.550 0.002 0.000 0.286 3 Y C 2.856 178.684 175.900 -0.119 0.000 1.145 3 Y CA 1.948 59.996 58.100 -0.086 0.000 1.148 3 Y CB -0.463 38.007 38.460 0.017 0.000 0.981 3 Y HN 0.249 nan 8.280 nan 0.000 0.507 4 N N -0.055 118.758 118.700 0.188 0.000 2.166 4 N HA -0.243 4.498 4.740 0.001 0.000 0.186 4 N C 2.132 177.599 175.510 -0.072 0.000 1.019 4 N CA 1.398 54.497 53.050 0.081 0.000 0.856 4 N CB -0.694 37.843 38.487 0.083 0.000 0.993 4 N HN 0.540 nan 8.380 nan 0.000 0.426 5 c N 0.287 118.815 118.600 -0.121 0.000 2.442 5 c HA -0.031 4.539 4.570 0.001 0.000 0.279 5 c C 2.854 176.823 174.090 -0.203 0.000 1.237 5 c CA 0.868 57.103 56.329 -0.157 0.000 1.722 5 c CB -1.101 41.298 42.510 -0.186 0.000 2.056 5 c HN 0.297 nan 8.230 nan 0.000 0.469 6 V N 0.925 120.648 119.914 -0.319 0.000 2.358 6 V HA -0.140 3.981 4.120 0.001 0.000 0.246 6 V C 2.665 178.599 176.094 -0.267 0.000 1.047 6 V CA 2.377 64.490 62.300 -0.312 0.000 1.035 6 V CB -0.895 30.661 31.823 -0.446 0.000 0.658 6 V HN 0.636 nan 8.190 nan 0.000 0.452 7 S N 0.334 115.832 115.700 -0.336 0.000 2.402 7 S HA -0.179 4.291 4.470 0.001 0.000 0.233 7 S C 1.974 176.481 174.600 -0.155 0.000 1.030 7 S CA 1.732 59.761 58.200 -0.285 0.000 1.003 7 S CB -0.245 62.755 63.200 -0.334 0.000 0.813 7 S HN 0.628 nan 8.310 nan 0.000 0.477 8 S N -0.288 115.336 115.700 -0.126 0.000 2.593 8 S HA 0.364 4.835 4.470 0.001 0.000 0.217 8 S C 1.393 175.949 174.600 -0.074 0.000 0.966 8 S CA 0.466 58.619 58.200 -0.079 0.000 0.914 8 S CB 0.422 63.586 63.200 -0.061 0.000 0.776 8 S HN 0.729 nan 8.310 nan 0.000 0.523 9 G N 1.102 109.848 108.800 -0.091 0.000 2.131 9 G HA2 -0.138 3.823 3.960 0.001 0.000 0.223 9 G HA3 -0.138 3.823 3.960 0.001 0.000 0.223 9 G C 0.244 175.104 174.900 -0.066 0.000 0.990 9 G CA -0.301 44.755 45.100 -0.072 0.000 0.671 9 G HN 0.789 nan 8.290 nan 0.000 0.521 10 G N -1.124 107.624 108.800 -0.087 0.000 2.511 10 G HA2 0.638 4.598 3.960 0.001 0.000 0.316 10 G HA3 0.638 4.598 3.960 0.001 0.000 0.316 10 G C -0.252 174.596 174.900 -0.088 0.000 1.210 10 G CA -0.458 44.595 45.100 -0.079 0.000 0.969 10 G HN 0.427 nan 8.290 nan 0.000 0.492 11 Q N -1.360 118.397 119.800 -0.071 0.000 2.342 11 Q HA 0.376 4.717 4.340 0.001 0.000 0.267 11 Q C -1.153 174.789 176.000 -0.097 0.000 1.038 11 Q CA -0.652 55.114 55.803 -0.062 0.000 0.832 11 Q CB 2.541 31.265 28.738 -0.024 0.000 1.323 11 Q HN 0.472 nan 8.270 nan 0.000 0.448 12 c N 3.453 121.987 118.600 -0.109 0.000 2.373 12 c HA 0.532 5.102 4.570 0.001 0.000 0.354 12 c C -0.190 173.808 174.090 -0.153 0.000 1.249 12 c CA -0.476 55.711 56.329 -0.236 0.000 1.784 12 c CB -1.264 40.956 42.510 -0.483 0.000 2.408 12 c HN 0.558 nan 8.230 nan 0.000 0.542 13 L N 2.783 123.895 121.223 -0.186 0.000 2.408 13 L HA 0.354 4.694 4.340 0.001 0.000 0.268 13 L C -0.238 176.552 176.870 -0.134 0.000 0.986 13 L CA -0.555 54.236 54.840 -0.082 0.000 0.820 13 L CB 1.661 43.710 42.059 -0.017 0.000 1.303 13 L HN 0.628 nan 8.230 nan 0.000 0.411 14 Y N -0.125 120.221 120.300 0.076 0.000 2.511 14 Y HA 0.023 4.573 4.550 0.001 0.000 0.279 14 Y C 1.554 177.477 175.900 0.038 0.000 1.157 14 Y CA 0.034 58.174 58.100 0.066 0.000 1.300 14 Y CB 0.675 39.181 38.460 0.076 0.000 1.052 14 Y HN 0.688 nan 8.280 nan 0.000 0.529 15 S N -0.362 115.432 115.700 0.157 0.000 2.795 15 S HA 0.787 5.257 4.470 0.001 0.000 0.308 15 S C 0.144 174.773 174.600 0.049 0.000 1.098 15 S CA -0.759 57.498 58.200 0.094 0.000 0.934 15 S CB 0.779 64.026 63.200 0.079 0.000 1.300 15 S HN 0.103 nan 8.310 nan 0.000 0.566 16 A N -0.208 122.630 122.820 0.030 0.000 2.448 16 A HA 0.410 4.730 4.320 0.001 0.000 0.239 16 A C 0.538 178.124 177.584 0.003 0.000 1.080 16 A CA -0.404 51.639 52.037 0.011 0.000 0.779 16 A CB -0.953 18.049 19.000 0.002 0.000 1.026 16 A HN 0.908 nan 8.150 nan 0.000 0.499 17 c N 2.717 121.312 118.600 -0.008 0.000 2.652 17 c HA 0.435 5.005 4.570 0.001 0.000 0.412 17 c C -1.134 172.944 174.090 -0.020 0.000 1.294 17 c CA -0.538 55.784 56.329 -0.012 0.000 2.127 17 c CB -0.454 42.047 42.510 -0.014 0.000 2.691 17 c HN 0.795 nan 8.230 nan 0.000 0.615 18 P HA 0.225 nan 4.420 nan 0.000 0.274 18 P C -0.352 176.913 177.300 -0.059 0.000 1.256 18 P CA -0.387 62.696 63.100 -0.028 0.000 0.795 18 P CB 0.494 32.192 31.700 -0.004 0.000 1.038 19 I N 0.546 121.040 120.570 -0.127 0.000 2.710 19 I HA -0.013 4.157 4.170 0.001 0.000 0.286 19 I C 0.629 176.619 176.117 -0.211 0.000 1.181 19 I CA 0.548 61.657 61.300 -0.318 0.000 1.430 19 I CB -1.103 36.583 38.000 -0.524 0.000 1.367 19 I HN 0.447 nan 8.210 nan 0.000 0.577 20 F N 1.985 121.932 119.950 -0.006 0.000 2.746 20 F HA -0.276 4.251 4.527 0.000 0.000 0.315 20 F C 0.599 176.393 175.800 -0.011 0.000 0.666 20 F CA 0.581 58.577 58.000 -0.008 0.000 1.381 20 F CB -2.206 36.789 39.000 -0.008 0.000 1.739 20 F HN 0.662 nan 8.300 nan 0.000 0.322 21 T N -1.880 112.736 114.554 0.105 0.000 2.916 21 T HA 0.763 5.113 4.350 0.001 0.000 0.292 21 T C -0.613 174.102 174.700 0.025 0.000 1.064 21 T CA -0.147 61.988 62.100 0.058 0.000 1.011 21 T CB 3.269 72.158 68.868 0.034 0.000 1.152 21 T HN 0.372 nan 8.240 nan 0.000 0.510 22 E N 0.736 120.944 120.200 0.014 0.000 2.433 22 E HA 0.558 4.908 4.350 0.001 0.000 0.278 22 E C -1.140 175.455 176.600 -0.009 0.000 0.976 22 E CA -1.268 55.133 56.400 0.002 0.000 0.793 22 E CB 1.486 31.191 29.700 0.008 0.000 1.311 22 E HN 0.653 nan 8.360 nan 0.000 0.460 23 I N 1.430 121.993 120.570 -0.013 0.000 2.598 23 I HA -0.009 4.161 4.170 0.001 0.000 0.284 23 I C -0.120 175.985 176.117 -0.020 0.000 1.140 23 I CA 0.629 61.916 61.300 -0.021 0.000 1.420 23 I CB 0.242 38.232 38.000 -0.017 0.000 1.387 23 I HN 0.460 nan 8.210 nan 0.000 0.553 24 Q N 5.347 125.129 119.800 -0.029 0.000 3.429 24 Q HA 0.440 4.781 4.340 0.001 0.000 0.237 24 Q C 0.005 175.983 176.000 -0.036 0.000 0.932 24 Q CA -0.397 55.390 55.803 -0.027 0.000 0.731 24 Q CB 1.753 30.477 28.738 -0.024 0.000 1.383 24 Q HN 0.985 nan 8.270 nan 0.000 0.446 25 G N 0.816 109.596 108.800 -0.033 0.000 2.627 25 G HA2 -0.196 3.764 3.960 0.001 0.000 0.214 25 G HA3 -0.196 3.764 3.960 0.001 0.000 0.214 25 G C -0.285 174.581 174.900 -0.057 0.000 1.331 25 G CA -0.392 44.685 45.100 -0.038 0.000 0.891 25 G HN 0.602 nan 8.290 nan 0.000 0.539 26 T N -3.104 111.411 114.554 -0.066 0.000 2.887 26 T HA 0.790 5.141 4.350 0.001 0.000 0.292 26 T C -0.082 174.533 174.700 -0.141 0.000 1.087 26 T CA 0.039 62.082 62.100 -0.094 0.000 1.009 26 T CB 1.908 70.744 68.868 -0.054 0.000 1.203 26 T HN 1.754 nan 8.240 nan 0.000 0.518 27 c N -0.264 118.196 118.600 -0.233 0.000 3.154 27 c HA 0.710 5.281 4.570 0.001 0.000 0.312 27 c C -1.018 172.944 174.090 -0.215 0.000 1.349 27 c CA -0.897 55.227 56.329 -0.341 0.000 1.518 27 c CB -0.148 41.888 42.510 -0.790 0.000 1.934 27 c HN 1.115 nan 8.230 nan 0.000 0.462 28 Y N 0.783 121.094 120.300 0.018 0.000 3.038 28 Y HA -0.207 4.343 4.550 0.001 0.000 0.176 28 Y C 0.880 176.807 175.900 0.045 0.000 1.628 28 Y CA 0.023 58.138 58.100 0.025 0.000 1.020 28 Y CB -1.060 37.410 38.460 0.017 0.000 1.423 28 Y HN 0.878 nan 8.280 nan 0.000 0.418 29 R N -1.363 119.239 120.500 0.170 0.000 3.516 29 R HA -0.240 4.101 4.340 0.001 0.000 0.271 29 R C 1.117 177.471 176.300 0.091 0.000 1.098 29 R CA 1.509 57.675 56.100 0.110 0.000 0.732 29 R CB -2.188 28.174 30.300 0.104 0.000 1.152 29 R HN 1.665 nan 8.270 nan 0.000 0.455 30 G N -0.831 108.009 108.800 0.066 0.000 2.184 30 G HA2 -0.420 3.541 3.960 0.001 0.000 0.264 30 G HA3 -0.420 3.541 3.960 0.001 0.000 0.264 30 G C 0.949 175.885 174.900 0.059 0.000 0.975 30 G CA 0.937 46.062 45.100 0.041 0.000 0.642 30 G HN 0.497 nan 8.290 nan 0.000 0.536 31 K N 0.018 120.488 120.400 0.116 0.000 2.314 31 K HA 0.509 4.829 4.320 0.001 0.000 0.198 31 K C 1.372 178.066 176.600 0.158 0.000 1.045 31 K CA 0.855 57.260 56.287 0.196 0.000 0.988 31 K CB 0.367 33.065 32.500 0.330 0.000 0.783 31 K HN 0.611 nan 8.250 nan 0.000 0.484 32 A N 1.458 124.229 122.820 -0.083 0.000 2.330 32 A HA 0.453 4.774 4.320 0.001 0.000 0.329 32 A C -0.933 176.515 177.584 -0.226 0.000 1.135 32 A CA -0.778 51.039 52.037 -0.367 0.000 0.817 32 A CB 0.833 19.339 19.000 -0.824 0.000 1.269 32 A HN 0.009 nan 8.150 nan 0.000 0.469 33 K N -0.079 120.206 120.400 -0.191 0.000 2.144 33 K HA 0.417 4.737 4.320 0.001 0.000 0.270 33 K C -0.616 175.885 176.600 -0.165 0.000 1.005 33 K CA -0.314 55.896 56.287 -0.128 0.000 0.932 33 K CB 1.401 33.858 32.500 -0.072 0.000 1.021 33 K HN 0.565 nan 8.250 nan 0.000 0.462 34 c N 3.478 122.000 118.600 -0.131 0.000 2.265 34 c HA 0.363 4.934 4.570 0.001 0.000 0.332 34 c C -0.086 173.955 174.090 -0.081 0.000 1.248 34 c CA -0.594 55.660 56.329 -0.125 0.000 1.727 34 c CB -1.157 41.285 42.510 -0.114 0.000 2.348 34 c HN 0.785 nan 8.230 nan 0.000 0.519 35 c N 7.310 125.867 118.600 -0.071 0.000 2.273 35 c HA 0.727 5.298 4.570 0.001 0.000 0.328 35 c C 0.133 174.203 174.090 -0.034 0.000 1.275 35 c CA -0.401 55.903 56.329 -0.042 0.000 1.704 35 c CB -0.601 41.891 42.510 -0.031 0.000 2.326 35 c HN 0.992 nan 8.230 nan 0.000 0.517 36 K N 0.000 120.387 120.400 -0.022 0.000 2.780 36 K HA 0.000 4.321 4.320 0.001 0.000 0.191 36 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 36 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543