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 2nld_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG AcLYSAcPIF TKIQGTcYRG 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 0.000 176.332 176.300 0.054 0.000 2.045 1 D CA 0.000 54.027 54.000 0.044 0.000 0.868 1 D CB 0.000 40.853 40.800 0.089 0.000 0.688 2 H N -0.607 118.456 119.070 -0.011 0.000 2.319 2 H HA -0.213 4.336 4.556 -0.011 0.000 0.297 2 H C 1.249 176.597 175.328 0.034 0.000 1.097 2 H CA 2.117 58.146 56.048 -0.032 0.000 1.285 2 H CB -0.040 29.789 29.762 0.112 0.000 1.368 2 H HN 0.485 nan 8.280 nan 0.000 0.495 3 Y N 2.593 122.855 120.300 -0.063 0.000 2.114 3 Y HA -0.257 4.314 4.550 0.035 0.000 0.284 3 Y C 2.728 178.551 175.900 -0.127 0.000 1.143 3 Y CA 2.349 60.375 58.100 -0.125 0.000 1.135 3 Y CB -0.405 38.050 38.460 -0.008 0.000 0.980 3 Y HN 0.519 nan 8.280 nan 0.000 0.499 4 N N -1.032 117.777 118.700 0.182 0.000 2.331 4 N HA -0.203 4.541 4.740 0.006 0.000 0.180 4 N C 2.065 177.545 175.510 -0.051 0.000 1.019 4 N CA 0.892 53.995 53.050 0.088 0.000 0.881 4 N CB -0.920 37.643 38.487 0.126 0.000 0.972 4 N HN 0.438 nan 8.380 nan 0.000 0.435 5 c N 0.921 119.467 118.600 -0.090 0.000 2.442 5 c HA -0.049 4.525 4.570 0.006 0.000 0.279 5 c C 2.746 176.734 174.090 -0.170 0.000 1.237 5 c CA 0.661 56.916 56.329 -0.123 0.000 1.722 5 c CB -1.053 41.372 42.510 -0.142 0.000 2.056 5 c HN 0.376 nan 8.230 nan 0.000 0.469 6 V N 1.886 121.633 119.914 -0.277 0.000 2.453 6 V HA -0.114 4.010 4.120 0.006 0.000 0.247 6 V C 2.741 178.681 176.094 -0.256 0.000 1.048 6 V CA 2.206 64.339 62.300 -0.278 0.000 1.049 6 V CB -0.887 30.704 31.823 -0.387 0.000 0.672 6 V HN 0.827 nan 8.190 nan 0.000 0.457 7 S N -0.254 115.250 115.700 -0.326 0.000 2.442 7 S HA -0.129 4.344 4.470 0.006 0.000 0.236 7 S C 1.746 176.266 174.600 -0.134 0.000 1.007 7 S CA 1.513 59.553 58.200 -0.267 0.000 0.965 7 S CB -0.336 62.672 63.200 -0.320 0.000 0.773 7 S HN 0.501 nan 8.310 nan 0.000 0.504 8 S N 0.393 116.027 115.700 -0.109 0.000 2.575 8 S HA 0.487 4.960 4.470 0.006 0.000 0.215 8 S C 1.272 175.835 174.600 -0.063 0.000 0.966 8 S CA 0.241 58.401 58.200 -0.066 0.000 0.911 8 S CB 0.213 63.384 63.200 -0.049 0.000 0.780 8 S HN 1.094 nan 8.310 nan 0.000 0.514 9 G N 1.067 109.820 108.800 -0.079 0.000 2.131 9 G HA2 -0.123 3.841 3.960 0.006 0.000 0.223 9 G HA3 -0.123 3.841 3.960 0.006 0.000 0.223 9 G C 0.211 175.079 174.900 -0.054 0.000 0.990 9 G CA -0.294 44.770 45.100 -0.061 0.000 0.671 9 G HN 0.790 nan 8.290 nan 0.000 0.521 10 G N -0.987 107.770 108.800 -0.072 0.000 2.601 10 G HA2 0.940 4.904 3.960 0.006 0.000 0.317 10 G HA3 0.940 4.904 3.960 0.006 0.000 0.317 10 G C -0.233 174.623 174.900 -0.073 0.000 1.246 10 G CA -0.038 45.024 45.100 -0.064 0.000 1.012 10 G HN 1.606 nan 8.290 nan 0.000 0.494 11 A N -1.125 121.657 122.820 -0.063 0.000 2.374 11 A HA 0.537 4.861 4.320 0.006 0.000 0.305 11 A C -0.569 176.962 177.584 -0.087 0.000 1.053 11 A CA -0.476 51.531 52.037 -0.051 0.000 0.726 11 A CB 1.024 20.016 19.000 -0.014 0.000 1.229 11 A HN 0.867 nan 8.150 nan 0.000 0.431 12 c N 3.097 121.630 118.600 -0.112 0.000 2.349 12 c HA 0.559 5.133 4.570 0.006 0.000 0.348 12 c C 0.155 174.126 174.090 -0.197 0.000 1.223 12 c CA -0.131 56.025 56.329 -0.289 0.000 1.746 12 c CB -1.985 40.146 42.510 -0.632 0.000 2.360 12 c HN 0.631 nan 8.230 nan 0.000 0.533 13 L N 2.747 123.855 121.223 -0.193 0.000 2.381 13 L HA 0.374 4.717 4.340 0.006 0.000 0.268 13 L C -0.135 176.679 176.870 -0.093 0.000 0.997 13 L CA -0.602 54.201 54.840 -0.061 0.000 0.818 13 L CB 1.661 43.718 42.059 -0.003 0.000 1.310 13 L HN 0.596 nan 8.230 nan 0.000 0.416 14 Y N -0.268 120.066 120.300 0.057 0.000 2.510 14 Y HA 0.088 4.643 4.550 0.007 0.000 0.273 14 Y C 1.600 177.519 175.900 0.031 0.000 1.119 14 Y CA 0.301 58.434 58.100 0.055 0.000 1.286 14 Y CB 0.931 39.435 38.460 0.073 0.000 1.061 14 Y HN 0.617 nan 8.280 nan 0.000 0.542 15 S N -0.692 115.105 115.700 0.161 0.000 2.788 15 S HA 0.764 5.238 4.470 0.006 0.000 0.291 15 S C -0.168 174.461 174.600 0.048 0.000 1.061 15 S CA -0.414 57.842 58.200 0.093 0.000 0.923 15 S CB 0.144 63.389 63.200 0.076 0.000 1.339 15 S HN 0.099 nan 8.310 nan 0.000 0.591 16 A N 0.524 123.362 122.820 0.029 0.000 2.483 16 A HA 0.369 4.693 4.320 0.006 0.000 0.238 16 A C 0.311 177.896 177.584 0.002 0.000 1.070 16 A CA -0.159 51.883 52.037 0.010 0.000 0.770 16 A CB -0.816 18.185 19.000 0.001 0.000 1.008 16 A HN 0.809 nan 8.150 nan 0.000 0.497 17 c N 3.800 122.394 118.600 -0.009 0.000 2.637 17 c HA 0.431 5.005 4.570 0.006 0.000 0.418 17 c C -1.156 172.920 174.090 -0.023 0.000 1.319 17 c CA -0.540 55.781 56.329 -0.014 0.000 1.949 17 c CB -0.439 42.060 42.510 -0.017 0.000 2.639 17 c HN 0.775 nan 8.230 nan 0.000 0.594 18 P HA 0.237 nan 4.420 nan 0.000 0.276 18 P C -0.100 177.156 177.300 -0.075 0.000 1.261 18 P CA -0.489 62.590 63.100 -0.034 0.000 0.800 18 P CB 0.606 32.303 31.700 -0.006 0.000 1.066 19 I N 0.779 121.257 120.570 -0.154 0.000 2.845 19 I HA -0.137 4.037 4.170 0.006 0.000 0.296 19 I C 0.302 176.250 176.117 -0.281 0.000 1.216 19 I CA 0.500 61.573 61.300 -0.378 0.000 1.438 19 I CB -0.666 36.959 38.000 -0.625 0.000 1.342 19 I HN 0.475 nan 8.210 nan 0.000 0.577 20 F N 2.095 122.042 119.950 -0.005 0.000 2.628 20 F HA -0.253 4.277 4.527 0.005 0.000 0.319 20 F C 0.567 176.361 175.800 -0.011 0.000 0.645 20 F CA 0.534 58.529 58.000 -0.008 0.000 1.499 20 F CB -2.091 36.905 39.000 -0.007 0.000 1.900 20 F HN 0.675 nan 8.300 nan 0.000 0.308 21 T N -1.425 113.182 114.554 0.088 0.000 2.901 21 T HA 0.816 5.170 4.350 0.006 0.000 0.293 21 T C -0.660 174.049 174.700 0.015 0.000 1.084 21 T CA -0.481 61.650 62.100 0.050 0.000 1.008 21 T CB 3.521 72.407 68.868 0.031 0.000 1.170 21 T HN 0.391 nan 8.240 nan 0.000 0.509 22 K N 0.418 120.822 120.400 0.007 0.000 2.548 22 K HA 0.622 4.946 4.320 0.006 0.000 0.282 22 K C -1.159 175.434 176.600 -0.012 0.000 1.006 22 K CA -1.235 55.050 56.287 -0.004 0.000 0.892 22 K CB 1.430 33.930 32.500 0.001 0.000 1.499 22 K HN 0.574 nan 8.250 nan 0.000 0.433 23 I N 2.026 122.586 120.570 -0.016 0.000 2.517 23 I HA -0.000 4.174 4.170 0.006 0.000 0.285 23 I C -0.294 175.810 176.117 -0.022 0.000 1.106 23 I CA 0.287 61.573 61.300 -0.024 0.000 1.402 23 I CB 0.389 38.375 38.000 -0.022 0.000 1.399 23 I HN 0.449 nan 8.210 nan 0.000 0.535 24 Q N 5.910 125.692 119.800 -0.030 0.000 3.244 24 Q HA 0.467 4.811 4.340 0.006 0.000 0.249 24 Q C 0.081 176.060 176.000 -0.035 0.000 0.951 24 Q CA -0.491 55.297 55.803 -0.026 0.000 0.740 24 Q CB 1.787 30.512 28.738 -0.022 0.000 1.334 24 Q HN 0.990 nan 8.270 nan 0.000 0.448 25 G N 0.977 109.757 108.800 -0.034 0.000 2.610 25 G HA2 -0.178 3.786 3.960 0.006 0.000 0.304 25 G HA3 -0.178 3.786 3.960 0.006 0.000 0.304 25 G C -0.306 174.559 174.900 -0.059 0.000 1.309 25 G CA -0.400 44.676 45.100 -0.039 0.000 0.906 25 G HN 0.575 nan 8.290 nan 0.000 0.521 26 T N -3.191 111.324 114.554 -0.066 0.000 2.864 26 T HA 0.793 5.147 4.350 0.006 0.000 0.289 26 T C -0.141 174.479 174.700 -0.134 0.000 1.082 26 T CA 0.059 62.100 62.100 -0.098 0.000 1.009 26 T CB 1.933 70.763 68.868 -0.063 0.000 1.234 26 T HN 1.746 nan 8.240 nan 0.000 0.526 27 c N -0.233 118.234 118.600 -0.222 0.000 3.154 27 c HA 0.695 5.268 4.570 0.006 0.000 0.312 27 c C -0.963 173.012 174.090 -0.192 0.000 1.349 27 c CA -0.794 55.347 56.329 -0.313 0.000 1.518 27 c CB -0.037 42.006 42.510 -0.779 0.000 1.934 27 c HN 1.113 nan 8.230 nan 0.000 0.462 28 Y N 0.854 121.139 120.300 -0.025 0.000 3.091 28 Y HA -0.216 4.328 4.550 -0.011 0.000 0.189 28 Y C 0.901 176.802 175.900 0.002 0.000 1.520 28 Y CA 0.013 58.096 58.100 -0.028 0.000 1.121 28 Y CB -0.992 37.423 38.460 -0.075 0.000 1.411 28 Y HN 0.874 nan 8.280 nan 0.000 0.459 29 R N -1.395 119.195 120.500 0.151 0.000 3.516 29 R HA -0.241 4.103 4.340 0.006 0.000 0.271 29 R C 1.101 177.446 176.300 0.074 0.000 1.098 29 R CA 1.518 57.674 56.100 0.094 0.000 0.732 29 R CB -2.165 28.188 30.300 0.089 0.000 1.152 29 R HN 1.606 nan 8.270 nan 0.000 0.455 30 G N -0.920 107.909 108.800 0.048 0.000 2.184 30 G HA2 -0.372 3.592 3.960 0.006 0.000 0.264 30 G HA3 -0.372 3.592 3.960 0.006 0.000 0.264 30 G C 0.866 175.783 174.900 0.028 0.000 0.975 30 G CA 0.657 45.770 45.100 0.022 0.000 0.642 30 G HN 0.330 nan 8.290 nan 0.000 0.536 31 K N -0.025 120.414 120.400 0.064 0.000 2.379 31 K HA 0.567 4.890 4.320 0.006 0.000 0.194 31 K C 1.210 177.827 176.600 0.029 0.000 1.031 31 K CA 1.025 57.382 56.287 0.116 0.000 1.037 31 K CB 0.568 33.218 32.500 0.249 0.000 0.824 31 K HN 0.871 nan 8.250 nan 0.000 0.516 32 A N 1.129 123.837 122.820 -0.186 0.000 2.386 32 A HA 0.610 4.934 4.320 0.006 0.000 0.308 32 A C -0.575 176.853 177.584 -0.260 0.000 1.128 32 A CA -0.682 51.107 52.037 -0.413 0.000 0.789 32 A CB 1.354 19.830 19.000 -0.872 0.000 1.325 32 A HN -0.162 nan 8.150 nan 0.000 0.437 33 K N -0.090 120.181 120.400 -0.214 0.000 2.110 33 K HA 0.357 4.681 4.320 0.006 0.000 0.263 33 K C -0.632 175.864 176.600 -0.173 0.000 0.975 33 K CA -0.481 55.720 56.287 -0.145 0.000 0.895 33 K CB 1.438 33.889 32.500 -0.082 0.000 1.060 33 K HN 0.643 nan 8.250 nan 0.000 0.448 34 c N 3.767 122.286 118.600 -0.135 0.000 2.289 34 c HA 0.274 4.848 4.570 0.006 0.000 0.340 34 c C 0.166 174.208 174.090 -0.079 0.000 1.152 34 c CA -0.656 55.601 56.329 -0.120 0.000 1.650 34 c CB -1.667 40.782 42.510 -0.103 0.000 2.203 34 c HN 0.614 nan 8.230 nan 0.000 0.511 35 c N 6.852 125.410 118.600 -0.070 0.000 2.325 35 c HA 0.562 5.136 4.570 0.006 0.000 0.347 35 c C 0.373 174.445 174.090 -0.029 0.000 1.263 35 c CA -0.252 56.053 56.329 -0.040 0.000 1.806 35 c CB -0.846 41.647 42.510 -0.028 0.000 2.405 35 c HN 0.959 nan 8.230 nan 0.000 0.537 36 K N 0.000 120.389 120.400 -0.018 0.000 2.780 36 K HA 0.000 4.324 4.320 0.006 0.000 0.191 36 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 36 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543