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_A 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 0.000 176.288 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.836 40.800 0.059 0.000 0.688 2 H N -0.264 118.744 119.070 -0.104 0.000 2.319 2 H HA -0.224 4.243 4.556 -0.149 0.000 0.297 2 H C 1.223 176.547 175.328 -0.007 0.000 1.097 2 H CA 2.241 58.216 56.048 -0.121 0.000 1.285 2 H CB -0.111 29.626 29.762 -0.042 0.000 1.368 2 H HN 0.507 nan 8.280 nan 0.000 0.495 3 Y N 1.864 122.153 120.300 -0.019 0.000 2.053 3 Y HA -0.266 4.196 4.550 -0.146 0.000 0.277 3 Y C 2.453 178.277 175.900 -0.127 0.000 1.159 3 Y CA 2.298 60.364 58.100 -0.055 0.000 1.125 3 Y CB -0.489 37.989 38.460 0.030 0.000 0.969 3 Y HN 0.226 nan 8.280 nan 0.000 0.492 4 N N -0.562 118.183 118.700 0.075 0.000 2.244 4 N HA -0.210 4.443 4.740 -0.146 0.000 0.183 4 N C 2.074 177.499 175.510 -0.142 0.000 1.016 4 N CA 1.303 54.340 53.050 -0.022 0.000 0.866 4 N CB -1.050 37.466 38.487 0.049 0.000 0.980 4 N HN 0.505 nan 8.380 nan 0.000 0.430 5 c N -0.088 118.407 118.600 -0.175 0.000 2.496 5 c HA 0.000 4.483 4.570 -0.146 0.000 0.281 5 c C 2.614 176.558 174.090 -0.244 0.000 1.250 5 c CA 0.652 56.864 56.329 -0.196 0.000 1.717 5 c CB -0.893 41.486 42.510 -0.218 0.000 2.082 5 c HN 0.226 nan 8.230 nan 0.000 0.472 6 V N 1.988 121.674 119.914 -0.380 0.000 2.453 6 V HA -0.109 3.924 4.120 -0.146 0.000 0.247 6 V C 2.752 178.672 176.094 -0.291 0.000 1.048 6 V CA 2.179 64.272 62.300 -0.345 0.000 1.049 6 V CB -0.915 30.625 31.823 -0.472 0.000 0.672 6 V HN 0.821 nan 8.190 nan 0.000 0.457 7 S N 1.349 116.822 115.700 -0.378 0.000 2.419 7 S HA -0.178 4.204 4.470 -0.146 0.000 0.233 7 S C 1.914 176.386 174.600 -0.213 0.000 1.016 7 S CA 1.563 59.556 58.200 -0.345 0.000 0.974 7 S CB -0.578 62.285 63.200 -0.562 0.000 0.786 7 S HN 0.728 nan 8.310 nan 0.000 0.492 8 S N -0.152 115.440 115.700 -0.179 0.000 2.575 8 S HA 0.503 4.886 4.470 -0.146 0.000 0.215 8 S C 1.479 176.022 174.600 -0.094 0.000 0.966 8 S CA 0.390 58.521 58.200 -0.115 0.000 0.911 8 S CB -0.234 62.910 63.200 -0.094 0.000 0.780 8 S HN 1.503 nan 8.310 nan 0.000 0.514 9 G N 0.079 108.815 108.800 -0.106 0.000 2.179 9 G HA2 -0.067 3.805 3.960 -0.146 0.000 0.220 9 G HA3 -0.067 3.805 3.960 -0.146 0.000 0.220 9 G C 0.418 175.277 174.900 -0.069 0.000 0.990 9 G CA -0.277 44.776 45.100 -0.077 0.000 0.646 9 G HN 1.018 nan 8.290 nan 0.000 0.517 10 G N -0.772 107.974 108.800 -0.089 0.000 2.616 10 G HA2 0.562 4.434 3.960 -0.146 0.000 0.268 10 G HA3 0.562 4.434 3.960 -0.146 0.000 0.268 10 G C -0.117 174.734 174.900 -0.082 0.000 1.213 10 G CA -0.196 44.857 45.100 -0.078 0.000 0.926 10 G HN 0.466 nan 8.290 nan 0.000 0.523 11 Q N -1.384 118.378 119.800 -0.063 0.000 2.342 11 Q HA 0.363 4.615 4.340 -0.146 0.000 0.267 11 Q C -1.171 174.780 176.000 -0.081 0.000 1.038 11 Q CA -0.673 55.101 55.803 -0.048 0.000 0.832 11 Q CB 2.516 31.249 28.738 -0.008 0.000 1.323 11 Q HN 0.462 nan 8.270 nan 0.000 0.448 12 c N 3.469 122.018 118.600 -0.084 0.000 2.281 12 c HA 0.527 5.009 4.570 -0.146 0.000 0.336 12 c C -0.220 173.823 174.090 -0.079 0.000 1.217 12 c CA -0.462 55.751 56.329 -0.194 0.000 1.730 12 c CB -1.293 40.958 42.510 -0.431 0.000 2.338 12 c HN 0.549 nan 8.230 nan 0.000 0.521 13 L N 2.910 124.060 121.223 -0.122 0.000 2.408 13 L HA 0.347 4.600 4.340 -0.146 0.000 0.268 13 L C -0.081 176.748 176.870 -0.068 0.000 0.986 13 L CA -0.592 54.234 54.840 -0.023 0.000 0.820 13 L CB 1.612 43.684 42.059 0.021 0.000 1.303 13 L HN 0.592 nan 8.230 nan 0.000 0.411 14 Y N 0.015 120.366 120.300 0.084 0.000 2.457 14 Y HA 0.024 4.527 4.550 -0.080 0.000 0.292 14 Y C 1.614 177.540 175.900 0.043 0.000 1.125 14 Y CA 0.670 58.813 58.100 0.072 0.000 1.254 14 Y CB 0.579 39.085 38.460 0.076 0.000 1.012 14 Y HN 0.581 nan 8.280 nan 0.000 0.555 15 S N -1.419 114.385 115.700 0.172 0.000 2.855 15 S HA 0.770 5.152 4.470 -0.146 0.000 0.308 15 S C -0.450 174.185 174.600 0.058 0.000 1.077 15 S CA -0.505 57.757 58.200 0.103 0.000 0.896 15 S CB 0.290 63.546 63.200 0.093 0.000 1.339 15 S HN 0.111 nan 8.310 nan 0.000 0.602 16 A N 0.517 123.361 122.820 0.039 0.000 2.448 16 A HA 0.389 4.622 4.320 -0.146 0.000 0.239 16 A C 0.259 177.851 177.584 0.014 0.000 1.080 16 A CA -0.099 51.949 52.037 0.019 0.000 0.779 16 A CB -0.679 18.327 19.000 0.010 0.000 1.026 16 A HN 0.803 nan 8.150 nan 0.000 0.499 17 c N 2.647 121.248 118.600 0.001 0.000 2.534 17 c HA 0.542 5.025 4.570 -0.146 0.000 0.385 17 c C -1.131 172.955 174.090 -0.007 0.000 1.264 17 c CA -0.533 55.794 56.329 -0.002 0.000 2.342 17 c CB -0.019 42.486 42.510 -0.008 0.000 2.564 17 c HN 0.825 nan 8.230 nan 0.000 0.603 18 P HA 0.264 nan 4.420 nan 0.000 0.277 18 P C -0.288 176.996 177.300 -0.026 0.000 1.271 18 P CA -0.434 62.664 63.100 -0.004 0.000 0.795 18 P CB 0.607 32.319 31.700 0.020 0.000 1.101 19 I N 0.263 120.793 120.570 -0.067 0.000 2.815 19 I HA -0.104 3.979 4.170 -0.146 0.000 0.291 19 I C 0.300 176.359 176.117 -0.097 0.000 1.209 19 I CA 0.336 61.502 61.300 -0.224 0.000 1.431 19 I CB -0.609 37.166 38.000 -0.375 0.000 1.351 19 I HN 0.458 nan 8.210 nan 0.000 0.585 20 F N 2.115 122.062 119.950 -0.006 0.000 2.746 20 F HA -0.249 4.186 4.527 -0.154 0.000 0.315 20 F C 0.562 176.355 175.800 -0.011 0.000 0.666 20 F CA 0.692 58.687 58.000 -0.008 0.000 1.381 20 F CB -2.087 36.908 39.000 -0.008 0.000 1.739 20 F HN 0.675 nan 8.300 nan 0.000 0.322 21 T N -1.879 112.734 114.554 0.098 0.000 2.906 21 T HA 0.757 5.019 4.350 -0.146 0.000 0.295 21 T C -0.622 174.089 174.700 0.017 0.000 1.075 21 T CA -0.196 61.937 62.100 0.055 0.000 1.005 21 T CB 3.344 72.235 68.868 0.039 0.000 1.136 21 T HN 0.359 nan 8.240 nan 0.000 0.498 22 E N 1.256 121.462 120.200 0.009 0.000 2.456 22 E HA 0.516 4.779 4.350 -0.146 0.000 0.276 22 E C -0.977 175.616 176.600 -0.011 0.000 0.981 22 E CA -1.310 55.088 56.400 -0.003 0.000 0.814 22 E CB 1.463 31.163 29.700 -0.001 0.000 1.382 22 E HN 0.654 nan 8.360 nan 0.000 0.459 23 I N 1.317 121.878 120.570 -0.015 0.000 2.662 23 I HA -0.049 4.034 4.170 -0.146 0.000 0.285 23 I C -0.018 176.085 176.117 -0.023 0.000 1.161 23 I CA 0.726 62.013 61.300 -0.022 0.000 1.415 23 I CB -0.045 37.943 38.000 -0.019 0.000 1.385 23 I HN 0.347 nan 8.210 nan 0.000 0.552 24 Q N 5.820 125.601 119.800 -0.032 0.000 3.244 24 Q HA 0.467 4.719 4.340 -0.146 0.000 0.249 24 Q C 0.101 176.076 176.000 -0.042 0.000 0.951 24 Q CA -0.459 55.325 55.803 -0.031 0.000 0.740 24 Q CB 1.765 30.486 28.738 -0.028 0.000 1.334 24 Q HN 0.991 nan 8.270 nan 0.000 0.448 25 G N 0.926 109.702 108.800 -0.039 0.000 2.582 25 G HA2 -0.186 3.686 3.960 -0.146 0.000 0.222 25 G HA3 -0.186 3.686 3.960 -0.146 0.000 0.222 25 G C -0.303 174.558 174.900 -0.065 0.000 1.311 25 G CA -0.401 44.672 45.100 -0.045 0.000 0.915 25 G HN 0.565 nan 8.290 nan 0.000 0.528 26 T N -3.104 111.404 114.554 -0.076 0.000 2.864 26 T HA 0.787 5.049 4.350 -0.146 0.000 0.289 26 T C -0.105 174.494 174.700 -0.167 0.000 1.082 26 T CA 0.061 62.096 62.100 -0.108 0.000 1.009 26 T CB 1.898 70.727 68.868 -0.066 0.000 1.234 26 T HN 1.755 nan 8.240 nan 0.000 0.526 27 c N -0.022 118.420 118.600 -0.265 0.000 3.080 27 c HA 0.714 5.197 4.570 -0.146 0.000 0.307 27 c C -1.090 172.826 174.090 -0.290 0.000 1.311 27 c CA -0.871 55.202 56.329 -0.428 0.000 1.533 27 c CB -0.150 41.794 42.510 -0.943 0.000 1.970 27 c HN 1.112 nan 8.230 nan 0.000 0.467 28 Y N 0.957 121.256 120.300 -0.001 0.000 3.038 28 Y HA -0.206 4.311 4.550 -0.054 0.000 0.176 28 Y C 0.959 176.878 175.900 0.031 0.000 1.628 28 Y CA 0.048 58.153 58.100 0.009 0.000 1.020 28 Y CB -1.059 37.397 38.460 -0.008 0.000 1.423 28 Y HN 0.884 nan 8.280 nan 0.000 0.418 29 R N -1.353 119.242 120.500 0.158 0.000 3.651 29 R HA -0.231 4.022 4.340 -0.146 0.000 0.292 29 R C 1.127 177.476 176.300 0.082 0.000 1.161 29 R CA 1.580 57.742 56.100 0.104 0.000 0.787 29 R CB -2.125 28.240 30.300 0.107 0.000 1.249 29 R HN 1.718 nan 8.270 nan 0.000 0.476 30 G N -0.778 108.054 108.800 0.054 0.000 2.162 30 G HA2 -0.396 3.477 3.960 -0.146 0.000 0.260 30 G HA3 -0.396 3.477 3.960 -0.146 0.000 0.260 30 G C 0.938 175.865 174.900 0.044 0.000 0.976 30 G CA 0.811 45.928 45.100 0.029 0.000 0.655 30 G HN 0.458 nan 8.290 nan 0.000 0.533 31 K N -0.072 120.382 120.400 0.090 0.000 2.262 31 K HA 0.474 4.707 4.320 -0.146 0.000 0.200 31 K C 1.431 178.087 176.600 0.095 0.000 1.049 31 K CA 0.907 57.289 56.287 0.159 0.000 0.979 31 K CB 0.394 33.076 32.500 0.304 0.000 0.773 31 K HN 0.605 nan 8.250 nan 0.000 0.474 32 A N 1.405 124.142 122.820 -0.138 0.000 2.299 32 A HA 0.479 4.711 4.320 -0.146 0.000 0.332 32 A C -0.555 176.896 177.584 -0.222 0.000 1.131 32 A CA -0.704 51.106 52.037 -0.378 0.000 0.844 32 A CB 0.919 19.444 19.000 -0.792 0.000 1.251 32 A HN -0.143 nan 8.150 nan 0.000 0.486 33 K N -0.234 120.055 120.400 -0.185 0.000 2.098 33 K HA 0.389 4.621 4.320 -0.146 0.000 0.258 33 K C -0.675 175.831 176.600 -0.157 0.000 0.973 33 K CA -0.498 55.714 56.287 -0.126 0.000 0.898 33 K CB 1.398 33.858 32.500 -0.066 0.000 1.057 33 K HN 0.645 nan 8.250 nan 0.000 0.447 34 c N 3.148 121.672 118.600 -0.128 0.000 2.265 34 c HA 0.367 4.850 4.570 -0.146 0.000 0.332 34 c C 0.069 174.112 174.090 -0.079 0.000 1.248 34 c CA -0.617 55.638 56.329 -0.124 0.000 1.727 34 c CB -1.277 41.160 42.510 -0.120 0.000 2.348 34 c HN 0.674 nan 8.230 nan 0.000 0.519 35 c N 6.902 125.462 118.600 -0.066 0.000 2.285 35 c HA 0.664 5.147 4.570 -0.146 0.000 0.335 35 c C 0.276 174.347 174.090 -0.031 0.000 1.267 35 c CA -0.272 56.034 56.329 -0.037 0.000 1.762 35 c CB -0.754 41.743 42.510 -0.021 0.000 2.365 35 c HN 0.988 nan 8.230 nan 0.000 0.527 36 K N 0.000 120.388 120.400 -0.020 0.000 2.780 36 K HA 0.000 4.233 4.320 -0.146 0.000 0.191 36 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 36 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543