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 3ld0_1_J DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N 1.133 121.046 119.914 -0.001 0.000 2.490 2 V HA -0.001 4.120 4.120 0.000 0.000 0.250 2 V C 0.943 177.036 176.094 -0.002 0.000 1.061 2 V CA 1.533 63.831 62.300 -0.003 0.000 1.064 2 V CB -0.377 31.442 31.823 -0.005 0.000 0.670 2 V HN 0.646 nan 8.190 nan 0.000 0.461 3 I N 0.383 120.953 120.570 -0.000 0.000 2.466 3 I HA 0.569 4.740 4.170 0.000 0.000 0.279 3 I C -0.061 176.059 176.117 0.004 0.000 1.033 3 I CA -0.280 61.021 61.300 0.002 0.000 1.123 3 I CB 1.321 39.322 38.000 0.002 0.000 1.237 3 I HN 0.101 nan 8.210 nan 0.000 0.460 4 A N 4.023 126.846 122.820 0.004 0.000 2.282 4 A HA 0.522 4.842 4.320 0.000 0.000 0.319 4 A C 1.219 178.807 177.584 0.007 0.000 1.121 4 A CA -0.311 51.729 52.037 0.005 0.000 0.836 4 A CB 0.754 19.756 19.000 0.004 0.000 1.146 4 A HN 0.705 nan 8.150 nan 0.000 0.494 5 T N 0.991 115.549 114.554 0.007 0.000 2.653 5 T HA -0.224 4.126 4.350 0.000 0.000 0.268 5 T C 1.320 176.025 174.700 0.008 0.000 1.035 5 T CA 2.458 64.563 62.100 0.009 0.000 1.154 5 T CB -0.521 68.352 68.868 0.008 0.000 0.862 5 T HN 0.926 nan 8.240 nan 0.000 0.441 6 D N 1.295 121.699 120.400 0.006 0.000 2.351 6 D HA -0.102 4.538 4.640 0.000 0.000 0.216 6 D C 1.245 177.548 176.300 0.005 0.000 0.968 6 D CA 0.717 54.720 54.000 0.005 0.000 0.899 6 D CB -0.438 40.365 40.800 0.004 0.000 0.907 6 D HN 0.287 nan 8.370 nan 0.000 0.514 7 D N -0.388 120.015 120.400 0.006 0.000 2.347 7 D HA 0.076 4.717 4.640 0.000 0.000 0.213 7 D C 1.845 178.150 176.300 0.008 0.000 0.985 7 D CA 0.312 54.315 54.000 0.005 0.000 0.879 7 D CB 0.388 41.190 40.800 0.004 0.000 0.919 7 D HN 0.347 nan 8.370 nan 0.000 0.526 8 L N -0.083 121.147 121.223 0.011 0.000 2.500 8 L HA 0.228 4.568 4.340 0.000 0.000 0.219 8 L C 0.665 177.544 176.870 0.015 0.000 1.057 8 L CA 0.151 55.000 54.840 0.015 0.000 0.854 8 L CB 0.331 42.401 42.059 0.019 0.000 1.078 8 L HN -0.062 nan 8.230 nan 0.000 0.480 9 E N -0.452 119.755 120.200 0.012 0.000 2.412 9 E HA 0.543 4.893 4.350 0.000 0.000 0.279 9 E C -1.111 175.494 176.600 0.008 0.000 0.984 9 E CA -0.812 55.594 56.400 0.011 0.000 0.788 9 E CB 2.147 31.855 29.700 0.012 0.000 1.277 9 E HN -0.065 nan 8.360 nan 0.000 0.455 10 T N -1.676 112.883 114.554 0.007 0.000 2.864 10 T HA 0.415 4.765 4.350 0.000 0.000 0.299 10 T C -0.168 174.536 174.700 0.006 0.000 1.166 10 T CA -0.783 61.321 62.100 0.006 0.000 1.007 10 T CB 1.364 70.235 68.868 0.005 0.000 1.219 10 T HN 0.371 nan 8.240 nan 0.000 0.506 11 T N 1.495 116.051 114.554 0.005 0.000 2.934 11 T HA 0.139 4.489 4.350 0.000 0.000 0.306 11 T C 0.695 175.397 174.700 0.004 0.000 1.042 11 T CA -0.151 61.952 62.100 0.004 0.000 1.145 11 T CB -0.206 68.664 68.868 0.004 0.000 0.982 11 T HN 0.941 nan 8.240 nan 0.000 0.544 12 C N 7.650 126.953 119.300 0.004 0.000 2.632 12 C HA 0.278 4.738 4.460 0.000 0.000 0.415 12 C C -0.647 174.345 174.990 0.003 0.000 1.332 12 C CA -1.774 57.247 59.018 0.004 0.000 1.874 12 C CB 0.102 27.845 27.740 0.005 0.000 2.596 12 C HN 0.689 nan 8.230 nan 0.000 0.590 13 P HA -0.034 nan 4.420 nan 0.000 0.235 13 P C 0.972 178.273 177.300 0.002 0.000 1.177 13 P CA 1.090 64.191 63.100 0.002 0.000 0.785 13 P CB -0.001 31.700 31.700 0.002 0.000 0.885 14 N N 0.832 119.534 118.700 0.003 0.000 2.250 14 N HA -0.091 4.650 4.740 0.000 0.000 0.181 14 N C 1.413 176.924 175.510 0.003 0.000 1.017 14 N CA 1.516 54.568 53.050 0.003 0.000 0.866 14 N CB -0.531 37.958 38.487 0.003 0.000 0.985 14 N HN 0.206 nan 8.380 nan 0.000 0.429 15 C N -2.538 116.764 119.300 0.003 0.000 3.724 15 C HA 0.490 4.951 4.460 0.000 0.000 0.327 15 C C 0.166 175.158 174.990 0.003 0.000 1.490 15 C CA -0.558 58.462 59.018 0.003 0.000 1.825 15 C CB -1.152 26.590 27.740 0.003 0.000 2.613 15 C HN 0.266 nan 8.230 nan 0.000 0.692 16 N N 1.702 120.403 118.700 0.003 0.000 2.725 16 N HA -0.049 4.692 4.740 0.000 0.000 0.251 16 N C 1.083 176.595 175.510 0.003 0.000 1.031 16 N CA 2.101 55.153 53.050 0.003 0.000 0.720 16 N CB -1.543 36.946 38.487 0.002 0.000 0.930 16 N HN 1.537 nan 8.380 nan 0.000 0.543 17 G N -2.179 106.623 108.800 0.003 0.000 2.317 17 G HA2 -0.380 3.581 3.960 0.000 0.000 0.227 17 G HA3 -0.380 3.581 3.960 0.000 0.000 0.227 17 G C 1.255 176.157 174.900 0.004 0.000 1.042 17 G CA 1.064 46.166 45.100 0.004 0.000 0.623 17 G HN 1.186 nan 8.290 nan 0.000 0.509 18 S N 0.440 116.142 115.700 0.003 0.000 2.359 18 S HA 0.221 4.691 4.470 0.000 0.000 0.224 18 S C 2.814 177.416 174.600 0.003 0.000 1.035 18 S CA 2.254 60.456 58.200 0.003 0.000 1.018 18 S CB -0.788 62.413 63.200 0.003 0.000 0.876 18 S HN 2.594 nan 8.310 nan 0.000 0.448 19 G N 0.996 109.798 108.800 0.004 0.000 2.179 19 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 19 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 19 G C 0.134 175.036 174.900 0.004 0.000 0.977 19 G CA 0.295 45.397 45.100 0.004 0.000 0.641 19 G HN 0.604 nan 8.290 nan 0.000 0.533 20 R N 0.001 120.503 120.500 0.003 0.000 2.832 20 R HA 0.721 5.061 4.340 0.000 0.000 0.271 20 R C -0.184 176.117 176.300 0.003 0.000 0.996 20 R CA -0.802 55.300 56.100 0.003 0.000 0.977 20 R CB 1.427 31.728 30.300 0.003 0.000 1.168 20 R HN 0.380 nan 8.270 nan 0.000 0.482 21 E N 1.748 121.950 120.200 0.002 0.000 4.090 21 E HA 0.067 4.417 4.350 0.000 0.000 0.235 21 E C -0.848 175.753 176.600 0.002 0.000 1.187 21 E CA -0.165 56.236 56.400 0.002 0.000 1.308 21 E CB 0.471 30.172 29.700 0.002 0.000 1.222 21 E HN 0.348 nan 8.360 nan 0.000 0.414 22 E N 1.625 121.826 120.200 0.002 0.000 3.595 22 E HA -0.145 4.205 4.350 0.000 0.000 0.289 22 E C -1.631 174.970 176.600 0.002 0.000 0.821 22 E CA 0.182 56.583 56.400 0.002 0.000 0.990 22 E CB 0.258 29.959 29.700 0.002 0.000 0.947 22 E HN 0.412 nan 8.360 nan 0.000 0.547 23 P HA 0.126 nan 4.420 nan 0.000 0.262 23 P C -0.120 177.181 177.300 0.002 0.000 1.304 23 P CA 0.269 63.370 63.100 0.002 0.000 0.859 23 P CB 0.776 32.477 31.700 0.001 0.000 1.310 24 E N 1.460 121.661 120.200 0.002 0.000 2.222 24 E HA 0.384 4.734 4.350 0.000 0.000 0.267 24 E C -2.505 174.096 176.600 0.002 0.000 0.963 24 E CA -2.524 53.877 56.400 0.002 0.000 0.837 24 E CB 0.917 30.618 29.700 0.002 0.000 1.183 24 E HN 0.114 nan 8.360 nan 0.000 0.403 25 P HA 0.017 nan 4.420 nan 0.000 0.275 25 P C 0.153 177.455 177.300 0.003 0.000 1.228 25 P CA -0.368 62.734 63.100 0.003 0.000 0.786 25 P CB 0.590 32.292 31.700 0.003 0.000 0.927 26 C N 5.400 124.702 119.300 0.003 0.000 2.638 26 C HA 0.124 4.585 4.460 0.000 0.000 0.410 26 C C -0.999 173.994 174.990 0.004 0.000 1.404 26 C CA -1.203 57.817 59.018 0.004 0.000 1.651 26 C CB -1.116 26.626 27.740 0.004 0.000 2.495 26 C HN 0.441 nan 8.230 nan 0.000 0.606 27 P HA -0.081 nan 4.420 nan 0.000 0.221 27 P C 1.446 178.749 177.300 0.005 0.000 1.150 27 P CA 1.216 64.319 63.100 0.004 0.000 0.800 27 P CB -0.026 31.676 31.700 0.004 0.000 0.787 28 K N 0.118 120.521 120.400 0.005 0.000 2.097 28 K HA -0.108 4.213 4.320 0.000 0.000 0.205 28 K C 1.205 177.809 176.600 0.006 0.000 1.050 28 K CA 1.820 58.110 56.287 0.005 0.000 0.938 28 K CB -0.211 32.291 32.500 0.004 0.000 0.718 28 K HN 0.268 nan 8.250 nan 0.000 0.442 29 C N -0.805 118.499 119.300 0.006 0.000 3.243 29 C HA 0.405 4.866 4.460 0.000 0.000 0.286 29 C C 0.596 175.590 174.990 0.007 0.000 1.373 29 C CA -0.854 58.168 59.018 0.007 0.000 1.749 29 C CB -0.755 26.989 27.740 0.007 0.000 2.313 29 C HN 0.557 nan 8.230 nan 0.000 0.644 30 L N 1.884 123.110 121.223 0.006 0.000 3.737 30 L HA -0.044 4.296 4.340 0.000 0.000 0.418 30 L C 1.188 178.062 176.870 0.006 0.000 1.216 30 L CA 1.378 56.222 54.840 0.006 0.000 0.915 30 L CB -1.538 40.525 42.059 0.007 0.000 1.834 30 L HN 1.560 nan 8.230 nan 0.000 0.943 31 G N -1.155 107.648 108.800 0.005 0.000 2.155 31 G HA2 -0.399 3.562 3.960 0.000 0.000 0.257 31 G HA3 -0.399 3.562 3.960 0.000 0.000 0.257 31 G C 1.078 175.981 174.900 0.005 0.000 0.983 31 G CA 0.653 45.756 45.100 0.005 0.000 0.676 31 G HN 0.616 nan 8.290 nan 0.000 0.528 32 K N -0.559 119.844 120.400 0.006 0.000 2.137 32 K HA 0.349 4.669 4.320 0.000 0.000 0.202 32 K C 2.176 178.779 176.600 0.006 0.000 1.052 32 K CA 0.880 57.171 56.287 0.007 0.000 0.961 32 K CB -0.029 32.476 32.500 0.008 0.000 0.741 32 K HN 1.280 nan 8.250 nan 0.000 0.452 33 G N 1.039 109.842 108.800 0.006 0.000 2.195 33 G HA2 -0.247 3.714 3.960 0.000 0.000 0.246 33 G HA3 -0.247 3.714 3.960 0.000 0.000 0.246 33 G C 0.114 175.017 174.900 0.006 0.000 0.984 33 G CA 0.214 45.317 45.100 0.005 0.000 0.633 33 G HN 0.283 nan 8.290 nan 0.000 0.525 34 V N -1.023 118.895 119.914 0.007 0.000 3.040 34 V HA 0.910 5.031 4.120 0.000 0.000 0.312 34 V C 0.018 176.117 176.094 0.008 0.000 1.115 34 V CA -0.999 61.305 62.300 0.007 0.000 0.998 34 V CB 2.198 34.026 31.823 0.008 0.000 1.042 34 V HN 1.205 nan 8.190 nan 0.000 0.433 35 I N 0.545 121.120 120.570 0.008 0.000 2.509 35 I HA 0.641 4.811 4.170 0.000 0.000 0.293 35 I C -0.546 175.577 176.117 0.010 0.000 1.020 35 I CA -0.960 60.346 61.300 0.009 0.000 1.088 35 I CB 1.934 39.938 38.000 0.007 0.000 1.267 35 I HN 0.674 nan 8.210 nan 0.000 0.430 36 L N 4.840 126.071 121.223 0.013 0.000 2.483 36 L HA 0.239 4.580 4.340 0.000 0.000 0.276 36 L C 1.189 178.066 176.870 0.012 0.000 1.213 36 L CA -0.096 54.753 54.840 0.016 0.000 0.843 36 L CB 0.660 42.732 42.059 0.022 0.000 1.107 36 L HN 0.825 nan 8.230 nan 0.000 0.487 37 T N -0.942 113.619 114.554 0.012 0.000 2.810 37 T HA 0.422 4.772 4.350 0.000 0.000 0.277 37 T C 1.138 175.843 174.700 0.008 0.000 0.973 37 T CA -0.184 61.921 62.100 0.008 0.000 0.949 37 T CB 1.348 70.220 68.868 0.007 0.000 1.075 37 T HN 0.610 nan 8.240 nan 0.000 0.537 38 A N 0.043 122.865 122.820 0.004 0.000 1.877 38 A HA -0.089 4.232 4.320 0.000 0.000 0.216 38 A C 2.402 179.990 177.584 0.006 0.000 1.186 38 A CA 2.030 54.068 52.037 0.001 0.000 0.620 38 A CB -1.378 17.619 19.000 -0.005 0.000 0.822 38 A HN 0.864 nan 8.150 nan 0.000 0.443 39 Q N 0.006 119.810 119.800 0.006 0.000 2.124 39 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 39 Q C 1.890 177.904 176.000 0.023 0.000 0.977 39 Q CA 2.176 57.985 55.803 0.009 0.000 0.850 39 Q CB -0.977 27.763 28.738 0.004 0.000 0.901 39 Q HN 0.496 nan 8.270 nan 0.000 0.429 40 G N -0.653 108.162 108.800 0.025 0.000 2.402 40 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 40 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 40 G C 1.551 176.482 174.900 0.052 0.000 1.162 40 G CA 0.874 45.995 45.100 0.036 0.000 0.777 40 G HN 0.451 nan 8.290 nan 0.000 0.539 41 S N 0.010 115.736 115.700 0.044 0.000 2.356 41 S HA -0.144 4.327 4.470 0.000 0.000 0.223 41 S C 2.515 177.170 174.600 0.091 0.000 1.032 41 S CA 2.325 60.559 58.200 0.057 0.000 1.005 41 S CB -0.711 62.504 63.200 0.025 0.000 0.867 41 S HN 0.352 nan 8.310 nan 0.000 0.449 42 T N 2.775 117.369 114.554 0.067 0.000 2.684 42 T HA -0.031 4.319 4.350 0.000 0.000 0.267 42 T C 1.732 176.528 174.700 0.161 0.000 1.036 42 T CA 1.663 63.816 62.100 0.089 0.000 1.148 42 T CB -0.414 68.475 68.868 0.034 0.000 0.863 42 T HN 0.335 nan 8.240 nan 0.000 0.436 43 L N -0.005 121.294 121.223 0.127 0.000 2.072 43 L HA 0.009 4.350 4.340 0.000 0.000 0.205 43 L C 2.441 179.439 176.870 0.213 0.000 1.079 43 L CA 0.670 55.611 54.840 0.169 0.000 0.752 43 L CB -0.491 41.630 42.059 0.104 0.000 0.906 43 L HN 0.207 nan 8.230 nan 0.000 0.436 44 L N -0.716 120.598 121.223 0.150 0.000 2.056 44 L HA -0.245 4.095 4.340 0.000 0.000 0.207 44 L C 2.688 179.632 176.870 0.124 0.000 1.078 44 L CA 1.754 56.663 54.840 0.115 0.000 0.749 44 L CB -0.809 41.300 42.059 0.084 0.000 0.901 44 L HN 0.275 nan 8.230 nan 0.000 0.433 45 H N -1.368 117.750 119.070 0.080 0.000 2.321 45 H HA -0.260 4.296 4.556 0.000 0.000 0.300 45 H C 2.142 177.529 175.328 0.098 0.000 1.087 45 H CA 2.318 58.404 56.048 0.064 0.000 1.319 45 H CB -0.234 29.567 29.762 0.065 0.000 1.379 45 H HN 0.452 nan 8.280 nan 0.000 0.501 46 F N 1.496 121.501 119.950 0.092 0.000 2.102 46 F HA -0.213 4.314 4.527 0.000 0.000 0.298 46 F C 2.379 178.233 175.800 0.090 0.000 1.105 46 F CA 1.207 59.270 58.000 0.105 0.000 1.239 46 F CB -0.544 38.526 39.000 0.117 0.000 0.991 46 F HN 0.055 nan 8.300 nan 0.000 0.474 47 I N 0.878 121.387 120.570 -0.102 0.000 2.179 47 I HA -0.286 3.884 4.170 0.000 0.000 0.242 47 I C 2.304 178.287 176.117 -0.223 0.000 1.088 47 I CA 1.585 62.754 61.300 -0.219 0.000 1.357 47 I CB -1.447 36.537 38.000 -0.026 0.000 1.051 47 I HN 0.232 nan 8.210 nan 0.000 0.409 48 K N 0.678 120.970 120.400 -0.180 0.000 2.057 48 K HA -0.224 4.096 4.320 0.000 0.000 0.207 48 K C 2.140 178.524 176.600 -0.360 0.000 1.049 48 K CA 1.404 57.567 56.287 -0.205 0.000 0.931 48 K CB -0.182 32.218 32.500 -0.167 0.000 0.714 48 K HN 0.217 nan 8.250 nan 0.000 0.440 49 K N 0.454 120.567 120.400 -0.479 0.000 2.032 49 K HA -0.189 4.131 4.320 0.000 0.000 0.209 49 K C 1.778 177.865 176.600 -0.855 0.000 1.048 49 K CA 1.509 57.388 56.287 -0.681 0.000 0.927 49 K CB 0.012 32.110 32.500 -0.671 0.000 0.712 49 K HN 0.342 nan 8.250 nan 0.000 0.441 50 H N -0.938 117.823 119.070 -0.515 0.000 2.544 50 H HA 0.098 4.654 4.556 0.000 0.000 0.269 50 H C 1.681 176.905 175.328 -0.172 0.000 0.970 50 H CA 0.860 56.686 56.048 -0.369 0.000 1.219 50 H CB 0.529 30.024 29.762 -0.445 0.000 1.421 50 H HN 0.236 nan 8.280 nan 0.000 0.555 51 I N -0.667 119.850 120.570 -0.088 0.000 4.070 51 I HA -0.043 4.128 4.170 0.000 0.000 0.328 51 I C 0.784 176.988 176.117 0.145 0.000 1.298 51 I CA 0.179 61.504 61.300 0.042 0.000 1.173 51 I CB 0.256 38.245 38.000 -0.018 0.000 1.051 51 I HN 0.122 nan 8.210 nan 0.000 0.409 52 H N 0.339 119.343 119.070 -0.111 0.000 5.221 52 H HA -0.275 4.281 4.556 0.000 0.000 0.062 52 H C 0.641 175.927 175.328 -0.071 0.000 0.536 52 H CA 2.060 58.049 56.048 -0.098 0.000 1.025 52 H CB -1.208 28.505 29.762 -0.081 0.000 0.517 52 H HN 0.446 nan 8.280 nan 0.000 0.752 53 E N 0.000 120.253 120.200 0.089 0.000 0.000 53 E HA 0.000 4.350 4.350 0.000 0.000 0.000 53 E CA 0.000 56.419 56.400 0.032 0.000 0.000 53 E CB 0.000 29.713 29.700 0.022 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000