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 2nlp_1_C DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIEGTcYRG 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 0.021 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.843 40.800 0.072 0.000 0.688 2 H N -0.513 118.527 119.070 -0.050 0.000 2.319 2 H HA -0.231 4.328 4.556 0.006 0.000 0.297 2 H C 1.213 176.561 175.328 0.032 0.000 1.097 2 H CA 2.245 58.263 56.048 -0.051 0.000 1.285 2 H CB -0.013 29.817 29.762 0.113 0.000 1.368 2 H HN 0.500 nan 8.280 nan 0.000 0.495 3 Y N 1.713 121.965 120.300 -0.080 0.000 2.097 3 Y HA -0.245 4.309 4.550 0.007 0.000 0.282 3 Y C 2.452 178.273 175.900 -0.132 0.000 1.152 3 Y CA 2.076 60.099 58.100 -0.128 0.000 1.136 3 Y CB -0.305 38.147 38.460 -0.012 0.000 0.975 3 Y HN 0.248 nan 8.280 nan 0.000 0.498 4 N N -0.428 118.373 118.700 0.168 0.000 2.188 4 N HA -0.222 4.522 4.740 0.006 0.000 0.184 4 N C 2.080 177.553 175.510 -0.061 0.000 1.018 4 N CA 1.298 54.390 53.050 0.069 0.000 0.858 4 N CB -1.185 37.349 38.487 0.078 0.000 0.989 4 N HN 0.491 nan 8.380 nan 0.000 0.426 5 c N 0.403 118.944 118.600 -0.098 0.000 2.388 5 c HA -0.077 4.497 4.570 0.006 0.000 0.277 5 c C 2.655 176.647 174.090 -0.164 0.000 1.210 5 c CA 0.854 57.107 56.329 -0.126 0.000 1.743 5 c CB -0.922 41.501 42.510 -0.145 0.000 2.047 5 c HN 0.241 nan 8.230 nan 0.000 0.458 6 V N 0.549 120.305 119.914 -0.262 0.000 2.453 6 V HA -0.112 4.012 4.120 0.006 0.000 0.247 6 V C 2.647 178.596 176.094 -0.242 0.000 1.048 6 V CA 2.224 64.367 62.300 -0.261 0.000 1.049 6 V CB -0.851 30.747 31.823 -0.375 0.000 0.672 6 V HN 0.616 nan 8.190 nan 0.000 0.457 7 S N 1.053 116.567 115.700 -0.310 0.000 2.400 7 S HA -0.170 4.303 4.470 0.006 0.000 0.232 7 S C 1.975 176.497 174.600 -0.129 0.000 1.025 7 S CA 1.778 59.828 58.200 -0.249 0.000 0.993 7 S CB -0.292 62.753 63.200 -0.258 0.000 0.808 7 S HN 0.810 nan 8.310 nan 0.000 0.478 8 S N -0.252 115.386 115.700 -0.103 0.000 2.577 8 S HA 0.451 4.925 4.470 0.006 0.000 0.219 8 S C 1.202 175.767 174.600 -0.058 0.000 0.962 8 S CA 0.482 58.644 58.200 -0.062 0.000 0.921 8 S CB 0.354 63.528 63.200 -0.043 0.000 0.789 8 S HN 0.719 nan 8.310 nan 0.000 0.497 9 G N -0.139 108.617 108.800 -0.074 0.000 2.141 9 G HA2 -0.054 3.909 3.960 0.006 0.000 0.231 9 G HA3 -0.054 3.909 3.960 0.006 0.000 0.231 9 G C 0.347 175.218 174.900 -0.049 0.000 0.984 9 G CA -0.312 44.754 45.100 -0.056 0.000 0.660 9 G HN 1.048 nan 8.290 nan 0.000 0.525 10 G N -0.747 108.014 108.800 -0.065 0.000 2.511 10 G HA2 0.751 4.715 3.960 0.006 0.000 0.316 10 G HA3 0.751 4.715 3.960 0.006 0.000 0.316 10 G C -0.151 174.711 174.900 -0.062 0.000 1.210 10 G CA 0.156 45.221 45.100 -0.057 0.000 0.969 10 G HN 1.043 nan 8.290 nan 0.000 0.492 11 Q N -1.702 118.070 119.800 -0.047 0.000 2.423 11 Q HA 0.533 4.876 4.340 0.006 0.000 0.278 11 Q C -1.429 174.540 176.000 -0.052 0.000 1.097 11 Q CA -0.851 54.932 55.803 -0.033 0.000 0.809 11 Q CB 1.732 30.471 28.738 0.002 0.000 1.391 11 Q HN 0.390 nan 8.270 nan 0.000 0.428 12 c N 2.847 121.419 118.600 -0.047 0.000 2.325 12 c HA 0.622 5.196 4.570 0.006 0.000 0.347 12 c C -0.213 173.845 174.090 -0.054 0.000 1.263 12 c CA -0.369 55.868 56.329 -0.152 0.000 1.806 12 c CB -1.171 41.132 42.510 -0.346 0.000 2.405 12 c HN 0.621 nan 8.230 nan 0.000 0.537 13 L N 2.650 123.822 121.223 -0.085 0.000 2.422 13 L HA 0.346 4.690 4.340 0.006 0.000 0.264 13 L C -0.173 176.693 176.870 -0.007 0.000 0.984 13 L CA -0.593 54.261 54.840 0.023 0.000 0.819 13 L CB 1.732 43.814 42.059 0.039 0.000 1.330 13 L HN 0.621 nan 8.230 nan 0.000 0.410 14 Y N -0.096 120.244 120.300 0.066 0.000 2.457 14 Y HA -0.015 4.538 4.550 0.006 0.000 0.292 14 Y C 1.892 177.811 175.900 0.032 0.000 1.125 14 Y CA 0.808 58.943 58.100 0.059 0.000 1.254 14 Y CB 0.528 39.031 38.460 0.072 0.000 1.012 14 Y HN 0.620 nan 8.280 nan 0.000 0.555 15 S N -1.003 114.796 115.700 0.165 0.000 4.355 15 S HA 0.679 5.153 4.470 0.006 0.000 0.201 15 S C -0.076 174.555 174.600 0.051 0.000 1.044 15 S CA -0.175 58.083 58.200 0.096 0.000 1.777 15 S CB -0.490 62.759 63.200 0.082 0.000 0.797 15 S HN 0.050 nan 8.310 nan 0.000 0.774 16 A N 1.091 123.932 122.820 0.034 0.000 2.488 16 A HA 0.382 4.706 4.320 0.006 0.000 0.249 16 A C 0.233 177.821 177.584 0.007 0.000 1.083 16 A CA -0.146 51.898 52.037 0.012 0.000 0.768 16 A CB -0.791 18.210 19.000 0.003 0.000 1.017 16 A HN 0.714 nan 8.150 nan 0.000 0.496 17 c N 4.970 123.566 118.600 -0.006 0.000 2.637 17 c HA 0.421 4.995 4.570 0.006 0.000 0.418 17 c C -1.170 172.907 174.090 -0.023 0.000 1.319 17 c CA -0.584 55.738 56.329 -0.012 0.000 1.949 17 c CB -0.303 42.197 42.510 -0.016 0.000 2.639 17 c HN 0.783 nan 8.230 nan 0.000 0.594 18 P HA 0.198 nan 4.420 nan 0.000 0.274 18 P C -0.021 177.229 177.300 -0.083 0.000 1.246 18 P CA -0.424 62.653 63.100 -0.038 0.000 0.795 18 P CB 0.525 32.219 31.700 -0.009 0.000 1.006 19 I N 1.235 121.704 120.570 -0.170 0.000 2.996 19 I HA -0.223 3.951 4.170 0.006 0.000 0.311 19 I C 0.402 176.330 176.117 -0.315 0.000 1.219 19 I CA 0.757 61.813 61.300 -0.406 0.000 1.452 19 I CB -0.693 36.924 38.000 -0.638 0.000 1.319 19 I HN 0.461 nan 8.210 nan 0.000 0.564 20 F N 2.003 121.951 119.950 -0.003 0.000 2.884 20 F HA -0.271 4.256 4.527 0.000 0.000 0.294 20 F C 0.637 176.433 175.800 -0.007 0.000 0.723 20 F CA 0.532 58.529 58.000 -0.005 0.000 1.294 20 F CB -2.326 36.672 39.000 -0.004 0.000 1.551 20 F HN 0.681 nan 8.300 nan 0.000 0.363 21 T N -1.630 112.974 114.554 0.084 0.000 2.901 21 T HA 0.804 5.158 4.350 0.006 0.000 0.293 21 T C -0.631 174.078 174.700 0.016 0.000 1.084 21 T CA -0.588 61.542 62.100 0.050 0.000 1.008 21 T CB 3.494 72.381 68.868 0.032 0.000 1.170 21 T HN 0.369 nan 8.240 nan 0.000 0.509 22 K N 0.513 120.919 120.400 0.010 0.000 2.495 22 K HA 0.666 4.990 4.320 0.006 0.000 0.268 22 K C -1.018 175.576 176.600 -0.011 0.000 1.008 22 K CA -1.241 55.045 56.287 -0.003 0.000 0.882 22 K CB 1.475 33.976 32.500 0.002 0.000 1.443 22 K HN 0.552 nan 8.250 nan 0.000 0.447 23 I N 1.850 122.411 120.570 -0.015 0.000 2.587 23 I HA -0.012 4.161 4.170 0.006 0.000 0.284 23 I C -0.278 175.826 176.117 -0.022 0.000 1.134 23 I CA 0.589 61.876 61.300 -0.023 0.000 1.410 23 I CB 0.190 38.177 38.000 -0.022 0.000 1.392 23 I HN 0.545 nan 8.210 nan 0.000 0.545 24 E N 5.907 126.089 120.200 -0.029 0.000 3.352 24 E HA 0.501 4.854 4.350 0.006 0.000 0.254 24 E C 0.050 176.628 176.600 -0.036 0.000 1.229 24 E CA -0.522 55.862 56.400 -0.027 0.000 0.949 24 E CB 1.228 30.915 29.700 -0.022 0.000 1.373 24 E HN 0.902 nan 8.360 nan 0.000 0.392 25 G N 1.332 110.109 108.800 -0.038 0.000 2.483 25 G HA2 -0.106 3.857 3.960 0.006 0.000 0.521 25 G HA3 -0.106 3.857 3.960 0.006 0.000 0.521 25 G C -0.246 174.613 174.900 -0.068 0.000 1.278 25 G CA -0.463 44.609 45.100 -0.046 0.000 0.965 25 G HN 0.455 nan 8.290 nan 0.000 0.504 26 T N -3.149 111.356 114.554 -0.082 0.000 2.883 26 T HA 0.776 5.129 4.350 0.006 0.000 0.296 26 T C -0.302 174.297 174.700 -0.169 0.000 1.117 26 T CA -0.013 62.018 62.100 -0.116 0.000 1.006 26 T CB 1.914 70.737 68.868 -0.076 0.000 1.191 26 T HN 1.715 nan 8.240 nan 0.000 0.508 27 c N 0.446 118.877 118.600 -0.282 0.000 2.994 27 c HA 0.711 5.285 4.570 0.006 0.000 0.304 27 c C -0.981 172.912 174.090 -0.327 0.000 1.273 27 c CA -0.765 55.299 56.329 -0.442 0.000 1.537 27 c CB -0.079 41.858 42.510 -0.955 0.000 2.001 27 c HN 1.121 nan 8.230 nan 0.000 0.471 28 Y N 0.876 121.153 120.300 -0.037 0.000 3.128 28 Y HA -0.204 4.350 4.550 0.006 0.000 0.187 28 Y C 0.893 176.785 175.900 -0.014 0.000 1.597 28 Y CA -0.080 57.996 58.100 -0.040 0.000 1.183 28 Y CB -1.084 37.318 38.460 -0.097 0.000 1.454 28 Y HN 0.886 nan 8.280 nan 0.000 0.460 29 R N -1.350 119.231 120.500 0.135 0.000 3.416 29 R HA -0.234 4.110 4.340 0.006 0.000 0.263 29 R C 1.140 177.474 176.300 0.057 0.000 1.053 29 R CA 1.529 57.678 56.100 0.082 0.000 0.705 29 R CB -2.130 28.221 30.300 0.085 0.000 1.124 29 R HN 1.636 nan 8.270 nan 0.000 0.444 30 G N -0.726 108.089 108.800 0.024 0.000 2.189 30 G HA2 -0.405 3.559 3.960 0.006 0.000 0.267 30 G HA3 -0.405 3.559 3.960 0.006 0.000 0.267 30 G C 0.985 175.884 174.900 -0.002 0.000 0.975 30 G CA 0.748 45.846 45.100 -0.002 0.000 0.644 30 G HN 0.369 nan 8.290 nan 0.000 0.537 31 K N 0.183 120.600 120.400 0.029 0.000 2.366 31 K HA 0.449 4.773 4.320 0.006 0.000 0.198 31 K C 1.381 177.940 176.600 -0.068 0.000 1.044 31 K CA 1.129 57.457 56.287 0.068 0.000 0.973 31 K CB 0.166 32.799 32.500 0.221 0.000 0.767 31 K HN 0.850 nan 8.250 nan 0.000 0.475 32 A N 1.159 123.809 122.820 -0.282 0.000 2.346 32 A HA 0.568 4.892 4.320 0.006 0.000 0.313 32 A C -0.767 176.654 177.584 -0.272 0.000 1.140 32 A CA -0.651 51.105 52.037 -0.468 0.000 0.826 32 A CB 1.132 19.612 19.000 -0.867 0.000 1.332 32 A HN 0.002 nan 8.150 nan 0.000 0.457 33 K N -0.364 119.906 120.400 -0.218 0.000 2.123 33 K HA 0.462 4.785 4.320 0.006 0.000 0.259 33 K C -0.834 175.666 176.600 -0.167 0.000 0.960 33 K CA -0.374 55.828 56.287 -0.143 0.000 0.872 33 K CB 1.710 34.163 32.500 -0.078 0.000 1.079 33 K HN 0.602 nan 8.250 nan 0.000 0.440 34 c N 3.227 121.746 118.600 -0.134 0.000 2.325 34 c HA 0.412 4.986 4.570 0.006 0.000 0.347 34 c C -0.154 173.893 174.090 -0.072 0.000 1.263 34 c CA -0.508 55.752 56.329 -0.115 0.000 1.806 34 c CB -1.184 41.262 42.510 -0.106 0.000 2.405 34 c HN 0.781 nan 8.230 nan 0.000 0.537 35 c N 7.038 125.603 118.600 -0.058 0.000 2.298 35 c HA 0.681 5.255 4.570 0.006 0.000 0.323 35 c C 0.141 174.217 174.090 -0.024 0.000 1.284 35 c CA -0.507 55.802 56.329 -0.033 0.000 1.577 35 c CB -0.167 42.331 42.510 -0.021 0.000 2.249 35 c HN 0.963 nan 8.230 nan 0.000 0.497 36 K N 0.000 120.392 120.400 -0.014 0.000 2.780 36 K HA 0.000 4.324 4.320 0.006 0.000 0.191 36 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 36 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543