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 2nlq_1_C DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG AAKccK 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 0.000 176.326 176.300 0.044 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.853 40.800 0.088 0.000 0.688 2 H N -0.443 118.609 119.070 -0.031 0.000 2.319 2 H HA -0.221 4.335 4.556 0.000 0.000 0.297 2 H C 1.194 176.539 175.328 0.029 0.000 1.097 2 H CA 2.098 58.123 56.048 -0.038 0.000 1.285 2 H CB 0.028 29.860 29.762 0.117 0.000 1.368 2 H HN 0.484 nan 8.280 nan 0.000 0.495 3 Y N 1.836 122.077 120.300 -0.097 0.000 2.053 3 Y HA -0.267 4.283 4.550 0.000 0.000 0.277 3 Y C 2.466 178.286 175.900 -0.135 0.000 1.159 3 Y CA 2.224 60.237 58.100 -0.144 0.000 1.125 3 Y CB -0.334 38.105 38.460 -0.035 0.000 0.969 3 Y HN 0.270 nan 8.280 nan 0.000 0.492 4 N N -0.672 118.085 118.700 0.096 0.000 2.270 4 N HA -0.197 4.543 4.740 0.000 0.000 0.181 4 N C 2.062 177.524 175.510 -0.081 0.000 1.016 4 N CA 1.178 54.243 53.050 0.027 0.000 0.870 4 N CB -1.052 37.478 38.487 0.072 0.000 0.979 4 N HN 0.467 nan 8.380 nan 0.000 0.431 5 c N 0.695 119.235 118.600 -0.101 0.000 2.418 5 c HA -0.081 4.489 4.570 0.000 0.000 0.280 5 c C 2.723 176.718 174.090 -0.158 0.000 1.223 5 c CA 0.801 57.058 56.329 -0.120 0.000 1.736 5 c CB -0.945 41.489 42.510 -0.126 0.000 2.056 5 c HN 0.219 nan 8.230 nan 0.000 0.459 6 V N 0.807 120.573 119.914 -0.247 0.000 2.407 6 V HA -0.152 3.968 4.120 0.000 0.000 0.248 6 V C 2.669 178.613 176.094 -0.250 0.000 1.055 6 V CA 2.387 64.534 62.300 -0.255 0.000 1.049 6 V CB -0.868 30.745 31.823 -0.350 0.000 0.662 6 V HN 0.648 nan 8.190 nan 0.000 0.455 7 S N 0.805 116.311 115.700 -0.322 0.000 2.382 7 S HA -0.161 4.309 4.470 0.000 0.000 0.228 7 S C 1.993 176.510 174.600 -0.139 0.000 1.027 7 S CA 1.677 59.718 58.200 -0.264 0.000 0.991 7 S CB -0.316 62.711 63.200 -0.287 0.000 0.823 7 S HN 0.805 nan 8.310 nan 0.000 0.469 8 S N 0.141 115.774 115.700 -0.112 0.000 2.631 8 S HA 0.384 4.854 4.470 0.000 0.000 0.217 8 S C 1.274 175.836 174.600 -0.064 0.000 0.958 8 S CA 0.597 58.756 58.200 -0.069 0.000 0.920 8 S CB 0.004 63.172 63.200 -0.053 0.000 0.776 8 S HN 0.739 nan 8.310 nan 0.000 0.517 9 G N -0.468 108.286 108.800 -0.078 0.000 2.157 9 G HA2 -0.077 3.883 3.960 0.000 0.000 0.239 9 G HA3 -0.077 3.883 3.960 0.000 0.000 0.239 9 G C 0.382 175.251 174.900 -0.052 0.000 0.982 9 G CA -0.219 44.846 45.100 -0.059 0.000 0.650 9 G HN 1.085 nan 8.290 nan 0.000 0.527 10 G N -0.831 107.930 108.800 -0.065 0.000 2.613 10 G HA2 0.787 4.747 3.960 0.000 0.000 0.303 10 G HA3 0.787 4.747 3.960 0.000 0.000 0.303 10 G C -0.228 174.638 174.900 -0.056 0.000 1.312 10 G CA 0.167 45.235 45.100 -0.054 0.000 1.036 10 G HN 1.095 nan 8.290 nan 0.000 0.513 11 Q N -2.050 117.724 119.800 -0.043 0.000 2.423 11 Q HA 0.564 4.904 4.340 0.000 0.000 0.278 11 Q C -1.479 174.485 176.000 -0.060 0.000 1.097 11 Q CA -0.854 54.931 55.803 -0.030 0.000 0.809 11 Q CB 1.728 30.468 28.738 0.004 0.000 1.391 11 Q HN 0.421 nan 8.270 nan 0.000 0.428 12 c N 2.285 120.845 118.600 -0.066 0.000 2.347 12 c HA 0.685 5.255 4.570 0.000 0.000 0.353 12 c C -0.314 173.699 174.090 -0.127 0.000 1.273 12 c CA -0.408 55.787 56.329 -0.223 0.000 1.861 12 c CB -0.952 41.231 42.510 -0.545 0.000 2.420 12 c HN 0.632 nan 8.230 nan 0.000 0.542 13 L N 2.458 123.586 121.223 -0.159 0.000 2.455 13 L HA 0.322 4.662 4.340 0.000 0.000 0.264 13 L C -0.259 176.564 176.870 -0.077 0.000 0.968 13 L CA -0.527 54.288 54.840 -0.041 0.000 0.827 13 L CB 1.814 43.879 42.059 0.009 0.000 1.317 13 L HN 0.681 nan 8.230 nan 0.000 0.407 14 Y N 0.010 120.352 120.300 0.071 0.000 2.365 14 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 14 Y C 1.883 177.803 175.900 0.032 0.000 1.119 14 Y CA 0.581 58.717 58.100 0.061 0.000 1.203 14 Y CB 0.319 38.823 38.460 0.073 0.000 1.026 14 Y HN 0.668 nan 8.280 nan 0.000 0.549 15 S N 0.427 116.237 115.700 0.183 0.000 2.598 15 S HA 0.611 5.081 4.470 0.000 0.000 0.267 15 S C 0.426 175.059 174.600 0.055 0.000 1.189 15 S CA -0.703 57.557 58.200 0.101 0.000 1.010 15 S CB 0.417 63.666 63.200 0.081 0.000 1.084 15 S HN 0.216 nan 8.310 nan 0.000 0.541 16 A N -0.515 122.324 122.820 0.032 0.000 2.425 16 A HA 0.381 4.701 4.320 0.000 0.000 0.242 16 A C 0.519 178.106 177.584 0.004 0.000 1.077 16 A CA -0.565 51.478 52.037 0.011 0.000 0.781 16 A CB -0.780 18.219 19.000 -0.001 0.000 1.020 16 A HN 0.891 nan 8.150 nan 0.000 0.494 17 c N 3.396 121.991 118.600 -0.008 0.000 2.642 17 c HA 0.338 4.908 4.570 0.000 0.000 0.420 17 c C -1.180 172.896 174.090 -0.023 0.000 1.349 17 c CA -0.483 55.838 56.329 -0.013 0.000 1.821 17 c CB -0.764 41.736 42.510 -0.016 0.000 2.637 17 c HN 0.751 nan 8.230 nan 0.000 0.605 18 P HA 0.184 nan 4.420 nan 0.000 0.275 18 P C -0.021 177.230 177.300 -0.082 0.000 1.266 18 P CA -0.447 62.631 63.100 -0.036 0.000 0.793 18 P CB 0.488 32.185 31.700 -0.005 0.000 1.074 19 I N 0.702 121.173 120.570 -0.166 0.000 2.845 19 I HA -0.139 4.031 4.170 0.000 0.000 0.296 19 I C 0.289 176.226 176.117 -0.299 0.000 1.216 19 I CA 0.545 61.597 61.300 -0.413 0.000 1.438 19 I CB -0.767 36.851 38.000 -0.636 0.000 1.342 19 I HN 0.438 nan 8.210 nan 0.000 0.577 20 F N 2.186 122.134 119.950 -0.003 0.000 2.795 20 F HA -0.249 4.278 4.527 0.000 0.000 0.297 20 F C 0.538 176.334 175.800 -0.007 0.000 0.699 20 F CA 0.512 58.509 58.000 -0.005 0.000 1.384 20 F CB -2.193 36.804 39.000 -0.005 0.000 1.672 20 F HN 0.665 nan 8.300 nan 0.000 0.345 21 T N -1.573 113.036 114.554 0.091 0.000 2.883 21 T HA 0.775 5.126 4.350 0.000 0.000 0.296 21 T C -0.719 173.993 174.700 0.020 0.000 1.117 21 T CA -0.644 61.489 62.100 0.055 0.000 1.006 21 T CB 3.416 72.305 68.868 0.036 0.000 1.191 21 T HN 0.372 nan 8.240 nan 0.000 0.508 22 K N 0.844 121.251 120.400 0.012 0.000 2.480 22 K HA 0.668 4.988 4.320 0.000 0.000 0.258 22 K C -0.835 175.759 176.600 -0.010 0.000 0.990 22 K CA -1.226 55.060 56.287 -0.001 0.000 0.857 22 K CB 1.674 34.176 32.500 0.004 0.000 1.384 22 K HN 0.597 nan 8.250 nan 0.000 0.446 23 I N 1.728 122.289 120.570 -0.014 0.000 2.668 23 I HA -0.071 4.099 4.170 0.000 0.000 0.285 23 I C -0.145 175.960 176.117 -0.021 0.000 1.168 23 I CA 0.683 61.970 61.300 -0.022 0.000 1.424 23 I CB 0.182 38.169 38.000 -0.021 0.000 1.377 23 I HN 0.524 nan 8.210 nan 0.000 0.560 24 Q N 5.207 124.989 119.800 -0.029 0.000 3.761 24 Q HA 0.424 4.764 4.340 0.000 0.000 0.206 24 Q C -0.186 175.793 176.000 -0.036 0.000 0.900 24 Q CA -0.400 55.387 55.803 -0.027 0.000 0.737 24 Q CB 1.674 30.398 28.738 -0.023 0.000 1.454 24 Q HN 0.999 nan 8.270 nan 0.000 0.448 25 G N 0.602 109.380 108.800 -0.037 0.000 2.566 25 G HA2 -0.126 3.835 3.960 0.000 0.000 0.599 25 G HA3 -0.126 3.835 3.960 0.000 0.000 0.599 25 G C -0.417 174.444 174.900 -0.065 0.000 1.292 25 G CA -0.403 44.671 45.100 -0.044 0.000 0.922 25 G HN 0.506 nan 8.290 nan 0.000 0.514 26 T N -3.181 111.329 114.554 -0.074 0.000 2.887 26 T HA 0.794 5.144 4.350 0.000 0.000 0.292 26 T C -0.274 174.333 174.700 -0.155 0.000 1.087 26 T CA -0.003 62.033 62.100 -0.107 0.000 1.009 26 T CB 2.026 70.853 68.868 -0.068 0.000 1.203 26 T HN 1.735 nan 8.240 nan 0.000 0.518 27 c N 0.293 118.742 118.600 -0.252 0.000 3.090 27 c HA 0.687 5.257 4.570 0.000 0.000 0.305 27 c C -1.095 172.830 174.090 -0.274 0.000 1.292 27 c CA -0.717 55.364 56.329 -0.413 0.000 1.482 27 c CB -0.009 41.940 42.510 -0.935 0.000 1.897 27 c HN 1.114 nan 8.230 nan 0.000 0.469 28 Y N 1.166 121.444 120.300 -0.037 0.000 3.091 28 Y HA -0.207 4.343 4.550 0.000 0.000 0.189 28 Y C 0.959 176.857 175.900 -0.004 0.000 1.520 28 Y CA -0.037 58.039 58.100 -0.039 0.000 1.121 28 Y CB -1.003 37.396 38.460 -0.101 0.000 1.411 28 Y HN 0.884 nan 8.280 nan 0.000 0.459 29 R N -1.275 119.314 120.500 0.150 0.000 3.416 29 R HA -0.242 4.099 4.340 0.000 0.000 0.263 29 R C 1.128 177.470 176.300 0.070 0.000 1.053 29 R CA 1.548 57.704 56.100 0.093 0.000 0.705 29 R CB -2.076 28.278 30.300 0.091 0.000 1.124 29 R HN 1.630 nan 8.270 nan 0.000 0.444 30 G N -2.236 106.589 108.800 0.041 0.000 2.179 30 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 30 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 30 G C 0.859 175.772 174.900 0.021 0.000 0.977 30 G CA 0.673 45.782 45.100 0.015 0.000 0.641 30 G HN 0.879 nan 8.290 nan 0.000 0.533 31 A N -0.691 122.164 122.820 0.058 0.000 2.169 31 A HA 0.784 5.104 4.320 0.000 0.000 0.212 31 A C 1.399 178.997 177.584 0.023 0.000 1.153 31 A CA 1.838 53.943 52.037 0.113 0.000 0.756 31 A CB -0.045 19.108 19.000 0.254 0.000 0.813 31 A HN 2.097 nan 8.150 nan 0.000 0.471 32 A N -0.459 122.257 122.820 -0.174 0.000 2.485 32 A HA 0.691 5.011 4.320 0.000 0.000 0.292 32 A C -0.646 176.787 177.584 -0.252 0.000 1.147 32 A CA -0.797 51.018 52.037 -0.371 0.000 0.750 32 A CB 0.912 19.415 19.000 -0.828 0.000 1.331 32 A HN 0.226 nan 8.150 nan 0.000 0.419 33 K N -0.221 120.054 120.400 -0.210 0.000 2.130 33 K HA 0.470 4.790 4.320 0.000 0.000 0.268 33 K C -0.754 175.741 176.600 -0.176 0.000 0.983 33 K CA -0.367 55.833 56.287 -0.145 0.000 0.893 33 K CB 1.709 34.161 32.500 -0.080 0.000 1.066 33 K HN 0.592 nan 8.250 nan 0.000 0.450 34 c N 3.508 122.025 118.600 -0.139 0.000 2.303 34 c HA 0.389 4.959 4.570 0.000 0.000 0.341 34 c C -0.067 173.978 174.090 -0.076 0.000 1.244 34 c CA -0.529 55.728 56.329 -0.120 0.000 1.765 34 c CB -1.292 41.155 42.510 -0.105 0.000 2.379 34 c HN 0.778 nan 8.230 nan 0.000 0.530 35 c N 6.924 125.487 118.600 -0.062 0.000 2.329 35 c HA 0.741 5.311 4.570 0.000 0.000 0.329 35 c C 0.149 174.224 174.090 -0.025 0.000 1.275 35 c CA -0.448 55.860 56.329 -0.035 0.000 1.726 35 c CB 0.204 42.700 42.510 -0.024 0.000 2.291 35 c HN 0.985 nan 8.230 nan 0.000 0.514 36 K N 0.000 120.392 120.400 -0.014 0.000 2.780 36 K HA 0.000 4.320 4.320 0.000 0.000 0.191 36 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 36 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543