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 1yj9_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.280 176.300 -0.033 0.000 0.893 4 R CA 0.000 56.070 56.100 -0.051 0.000 0.921 4 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 5 E N 0.183 120.351 120.200 -0.054 0.000 2.331 5 E HA 0.241 4.591 4.350 -0.000 0.000 0.275 5 E C -1.476 175.123 176.600 -0.002 0.000 0.895 5 E CA -0.662 55.726 56.400 -0.019 0.000 0.753 5 E CB 2.080 31.762 29.700 -0.029 0.000 1.216 5 E HN 0.590 nan 8.360 nan 0.000 0.434 6 C N 4.752 124.079 119.300 0.044 0.000 2.663 6 C HA 0.091 4.551 4.460 -0.000 0.000 0.398 6 C C 0.815 175.824 174.990 0.031 0.000 1.356 6 C CA -0.337 58.727 59.018 0.077 0.000 1.629 6 C CB -1.063 26.769 27.740 0.152 0.000 2.402 6 C HN 0.671 nan 8.230 nan 0.000 0.598 7 D N 3.313 123.700 120.400 -0.021 0.000 2.400 7 D HA -0.080 4.560 4.640 -0.000 0.000 0.242 7 D C 0.694 176.984 176.300 -0.016 0.000 1.077 7 D CA 1.123 55.095 54.000 -0.047 0.000 0.943 7 D CB 0.071 40.830 40.800 -0.067 0.000 0.882 7 D HN 0.904 nan 8.370 nan 0.000 0.529 8 Y N 0.011 120.252 120.300 -0.098 0.000 2.891 8 Y HA -0.040 4.510 4.550 -0.000 0.000 0.228 8 Y C 2.420 178.301 175.900 -0.032 0.000 1.000 8 Y CA 0.658 58.740 58.100 -0.030 0.000 1.491 8 Y CB -0.414 38.108 38.460 0.103 0.000 1.394 8 Y HN 0.131 nan 8.280 nan 0.000 0.477 9 C N -0.729 118.636 119.300 0.108 0.000 2.522 9 C HA 0.608 5.068 4.460 -0.000 0.000 0.280 9 C C 2.035 176.990 174.990 -0.059 0.000 1.303 9 C CA 1.001 59.988 59.018 -0.053 0.000 1.709 9 C CB 0.053 27.861 27.740 0.114 0.000 2.071 9 C HN 0.911 nan 8.230 nan 0.000 0.492 10 G N 0.244 109.052 108.800 0.014 0.000 2.545 10 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.195 10 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.195 10 G C 0.294 175.207 174.900 0.023 0.000 1.009 10 G CA 0.346 45.443 45.100 -0.005 0.000 0.703 10 G HN 0.941 nan 8.290 nan 0.000 0.479 11 T N 0.847 115.434 114.554 0.056 0.000 2.724 11 T HA 0.407 4.757 4.350 -0.000 0.000 0.324 11 T C -0.316 174.417 174.700 0.054 0.000 1.071 11 T CA 0.269 62.406 62.100 0.061 0.000 1.061 11 T CB 1.052 69.975 68.868 0.092 0.000 0.990 11 T HN 0.130 nan 8.240 nan 0.000 0.543 12 D N 0.910 121.337 120.400 0.045 0.000 2.317 12 D HA 0.232 4.872 4.640 -0.000 0.000 0.252 12 D C 0.353 176.683 176.300 0.050 0.000 1.174 12 D CA -0.172 53.850 54.000 0.037 0.000 0.866 12 D CB 0.616 41.431 40.800 0.026 0.000 1.127 12 D HN 0.476 nan 8.370 nan 0.000 0.467 13 I N 2.409 123.011 120.570 0.054 0.000 2.576 13 I HA -0.114 4.056 4.170 -0.000 0.000 0.288 13 I C 1.041 177.192 176.117 0.056 0.000 1.126 13 I CA -0.063 61.279 61.300 0.070 0.000 1.362 13 I CB -0.008 38.042 38.000 0.084 0.000 1.419 13 I HN 0.245 nan 8.210 nan 0.000 0.533 14 E N 11.335 131.568 120.200 0.055 0.000 2.729 14 E HA -0.017 4.333 4.350 -0.000 0.000 0.246 14 E C -2.067 174.559 176.600 0.044 0.000 0.984 14 E CA -1.143 55.283 56.400 0.044 0.000 0.951 14 E CB 0.252 29.977 29.700 0.042 0.000 0.914 14 E HN 0.244 nan 8.360 nan 0.000 0.509 15 P HA 0.000 nan 4.420 nan 0.000 0.263 15 P C 0.521 177.842 177.300 0.036 0.000 1.175 15 P CA 1.130 64.251 63.100 0.035 0.000 0.761 15 P CB 0.611 32.327 31.700 0.026 0.000 0.794 16 G N 1.146 109.971 108.800 0.040 0.000 2.132 16 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.228 16 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.228 16 G C 0.048 174.972 174.900 0.041 0.000 1.000 16 G CA 0.158 45.280 45.100 0.037 0.000 0.693 16 G HN 0.742 nan 8.290 nan 0.000 0.515 17 T N -1.132 113.453 114.554 0.052 0.000 2.778 17 T HA 0.920 5.270 4.350 -0.000 0.000 0.293 17 T C 0.562 175.310 174.700 0.080 0.000 1.144 17 T CA 0.798 62.933 62.100 0.058 0.000 1.010 17 T CB 1.804 70.706 68.868 0.056 0.000 1.325 17 T HN 2.132 nan 8.240 nan 0.000 0.515 18 G N 0.660 109.512 108.800 0.086 0.000 2.781 18 G HA2 0.098 4.058 3.960 -0.000 0.000 0.683 18 G HA3 0.098 4.058 3.960 -0.000 0.000 0.683 18 G C -0.641 174.324 174.900 0.110 0.000 1.390 18 G CA -0.396 44.776 45.100 0.119 0.000 0.850 18 G HN 0.881 nan 8.290 nan 0.000 0.557 19 T N 0.513 115.155 114.554 0.146 0.000 2.906 19 T HA 0.721 5.071 4.350 -0.000 0.000 0.295 19 T C -0.001 174.784 174.700 0.143 0.000 1.075 19 T CA -0.324 61.848 62.100 0.119 0.000 1.005 19 T CB 1.869 70.789 68.868 0.087 0.000 1.136 19 T HN 0.939 nan 8.240 nan 0.000 0.498 20 M N 3.182 122.812 119.600 0.051 0.000 2.053 20 M HA 0.489 4.969 4.480 -0.000 0.000 0.297 20 M C -1.692 174.649 176.300 0.069 0.000 0.921 20 M CA -0.867 54.380 55.300 -0.088 0.000 0.918 20 M CB 0.566 32.945 32.600 -0.368 0.000 1.499 20 M HN 0.631 nan 8.290 nan 0.000 0.422 21 F N 6.500 126.469 119.950 0.031 0.000 2.434 21 F HA 0.391 4.918 4.527 -0.000 0.000 0.358 21 F C -0.910 174.821 175.800 -0.114 0.000 1.136 21 F CA -0.428 57.560 58.000 -0.020 0.000 1.157 21 F CB 0.473 39.511 39.000 0.064 0.000 1.167 21 F HN 0.262 nan 8.300 nan 0.000 0.539 22 V N 7.256 126.870 119.914 -0.499 0.000 2.439 22 V HA 0.041 4.161 4.120 -0.000 0.000 0.271 22 V C 0.829 176.400 176.094 -0.870 0.000 1.040 22 V CA -0.425 61.581 62.300 -0.489 0.000 1.002 22 V CB -0.322 31.355 31.823 -0.243 0.000 1.000 22 V HN 0.612 nan 8.190 nan 0.000 0.477 23 H N 3.490 122.196 119.070 -0.606 0.000 2.660 23 H HA 0.110 4.666 4.556 -0.000 0.000 0.374 23 H C 1.108 176.281 175.328 -0.257 0.000 1.291 23 H CA 0.037 55.792 56.048 -0.488 0.000 1.437 23 H CB 1.242 30.871 29.762 -0.222 0.000 1.509 23 H HN 0.589 nan 8.280 nan 0.000 0.614 24 K N 0.819 121.224 120.400 0.009 0.000 2.002 24 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 24 K C 1.454 178.059 176.600 0.008 0.000 1.048 24 K CA 1.959 58.252 56.287 0.009 0.000 0.930 24 K CB -0.136 32.392 32.500 0.047 0.000 0.714 24 K HN 0.698 nan 8.250 nan 0.000 0.438 25 D N -1.639 118.774 120.400 0.021 0.000 2.221 25 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 25 D C 1.269 177.565 176.300 -0.006 0.000 0.982 25 D CA 1.566 55.567 54.000 0.001 0.000 0.857 25 D CB 0.103 40.895 40.800 -0.014 0.000 0.934 25 D HN 0.557 nan 8.370 nan 0.000 0.475 26 G N 0.393 109.191 108.800 -0.003 0.000 2.367 26 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.181 26 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.181 26 G C 0.456 175.354 174.900 -0.003 0.000 1.000 26 G CA 0.199 45.290 45.100 -0.014 0.000 0.693 26 G HN 0.710 nan 8.290 nan 0.000 0.480 27 A N 0.580 123.409 122.820 0.015 0.000 2.565 27 A HA 0.536 4.856 4.320 -0.000 0.000 0.237 27 A C 0.540 178.191 177.584 0.111 0.000 1.053 27 A CA 1.648 53.702 52.037 0.029 0.000 0.755 27 A CB 0.203 19.139 19.000 -0.106 0.000 0.980 27 A HN 0.684 nan 8.150 nan 0.000 0.506 28 T N 2.493 117.101 114.554 0.089 0.000 2.779 28 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 28 T C -0.312 174.458 174.700 0.116 0.000 0.987 28 T CA -0.044 62.093 62.100 0.063 0.000 0.966 28 T CB 0.942 69.837 68.868 0.044 0.000 0.933 28 T HN 0.648 nan 8.240 nan 0.000 0.442 29 T N 4.036 118.632 114.554 0.071 0.000 2.809 29 T HA 0.396 4.746 4.350 -0.000 0.000 0.284 29 T C -0.680 173.949 174.700 -0.119 0.000 0.992 29 T CA -0.681 61.440 62.100 0.035 0.000 0.957 29 T CB 0.493 69.423 68.868 0.103 0.000 0.942 29 T HN 0.491 nan 8.240 nan 0.000 0.439 30 H N 1.580 120.556 119.070 -0.156 0.000 2.481 30 H HA 0.644 5.200 4.556 -0.000 0.000 0.339 30 H C -0.776 174.407 175.328 -0.242 0.000 1.131 30 H CA -0.515 55.489 56.048 -0.073 0.000 1.301 30 H CB 0.630 30.384 29.762 -0.014 0.000 1.476 30 H HN 0.484 nan 8.280 nan 0.000 0.529 31 F N -0.031 120.025 119.950 0.177 0.000 2.565 31 F HA 0.204 4.731 4.527 -0.000 0.000 0.313 31 F C 0.885 176.755 175.800 0.116 0.000 1.091 31 F CA -0.892 57.186 58.000 0.131 0.000 0.915 31 F CB 1.432 40.466 39.000 0.056 0.000 1.208 31 F HN 0.729 nan 8.300 nan 0.000 0.453 32 C N -1.135 118.350 119.300 0.309 0.000 2.533 32 C HA 0.478 4.938 4.460 -0.000 0.000 0.272 32 C C 0.699 175.788 174.990 0.166 0.000 1.371 32 C CA 0.357 59.498 59.018 0.204 0.000 1.758 32 C CB -1.416 26.430 27.740 0.176 0.000 1.972 32 C HN 0.733 nan 8.230 nan 0.000 0.522 33 S N -0.129 115.678 115.700 0.178 0.000 2.643 33 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 33 S C 0.428 175.028 174.600 0.001 0.000 1.166 33 S CA 0.406 58.656 58.200 0.083 0.000 0.815 33 S CB 0.862 64.110 63.200 0.079 0.000 1.139 33 S HN 0.750 nan 8.310 nan 0.000 0.472 34 S N 0.630 116.295 115.700 -0.059 0.000 2.406 34 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 34 S C 1.687 176.201 174.600 -0.143 0.000 1.020 34 S CA 0.986 59.099 58.200 -0.145 0.000 0.965 34 S CB -0.728 62.401 63.200 -0.119 0.000 0.798 34 S HN 0.786 nan 8.310 nan 0.000 0.488 35 K N 0.624 120.982 120.400 -0.070 0.000 2.059 35 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 35 K C 2.077 178.673 176.600 -0.006 0.000 1.050 35 K CA 1.928 58.185 56.287 -0.051 0.000 0.927 35 K CB -0.628 31.842 32.500 -0.050 0.000 0.714 35 K HN 0.524 nan 8.250 nan 0.000 0.447 36 C N 0.938 120.258 119.300 0.034 0.000 2.496 36 C HA -0.046 4.414 4.460 -0.000 0.000 0.281 36 C C 2.288 177.010 174.990 -0.446 0.000 1.250 36 C CA 0.877 59.840 59.018 -0.093 0.000 1.717 36 C CB -0.891 26.987 27.740 0.229 0.000 2.082 36 C HN 0.598 nan 8.230 nan 0.000 0.472 37 E N 1.055 120.897 120.200 -0.597 0.000 2.113 37 E HA -0.274 4.076 4.350 -0.000 0.000 0.210 37 E C 1.811 178.098 176.600 -0.522 0.000 1.040 37 E CA 1.710 57.505 56.400 -1.008 0.000 0.847 37 E CB -0.368 28.736 29.700 -0.993 0.000 0.755 37 E HN 0.602 nan 8.360 nan 0.000 0.459 38 N N 0.527 119.022 118.700 -0.342 0.000 2.166 38 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 38 N C 1.511 176.944 175.510 -0.128 0.000 1.019 38 N CA 1.161 54.087 53.050 -0.207 0.000 0.856 38 N CB -0.372 38.027 38.487 -0.147 0.000 0.993 38 N HN 0.188 nan 8.380 nan 0.000 0.426 39 N N 0.853 119.493 118.700 -0.101 0.000 2.188 39 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 39 N C 1.780 177.314 175.510 0.040 0.000 1.018 39 N CA 1.069 54.147 53.050 0.046 0.000 0.858 39 N CB -0.102 38.543 38.487 0.263 0.000 0.989 39 N HN 0.209 nan 8.380 nan 0.000 0.426 40 A N 1.054 123.776 122.820 -0.163 0.000 1.845 40 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 40 A C 1.772 179.385 177.584 0.047 0.000 1.195 40 A CA 1.590 53.644 52.037 0.027 0.000 0.616 40 A CB -0.684 18.314 19.000 -0.004 0.000 0.832 40 A HN 0.204 nan 8.150 nan 0.000 0.443 41 D N -0.163 120.200 120.400 -0.062 0.000 2.190 41 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 41 D C 1.745 178.038 176.300 -0.011 0.000 0.992 41 D CA 1.090 55.054 54.000 -0.061 0.000 0.854 41 D CB -0.160 40.555 40.800 -0.143 0.000 0.936 41 D HN 0.431 nan 8.370 nan 0.000 0.462 42 L N -0.309 120.917 121.223 0.005 0.000 2.456 42 L HA -0.052 4.288 4.340 -0.000 0.000 0.224 42 L C 1.723 178.626 176.870 0.055 0.000 1.148 42 L CA 0.790 55.647 54.840 0.029 0.000 0.825 42 L CB -0.152 41.934 42.059 0.045 0.000 0.937 42 L HN 0.173 nan 8.230 nan 0.000 0.450 43 G N 0.045 108.893 108.800 0.079 0.000 2.157 43 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.239 43 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.239 43 G C 0.273 175.242 174.900 0.115 0.000 0.982 43 G CA -0.303 44.854 45.100 0.094 0.000 0.650 43 G HN 0.318 nan 8.290 nan 0.000 0.527 44 R N 0.746 121.335 120.500 0.148 0.000 2.490 44 R HA 0.509 4.849 4.340 -0.000 0.000 0.278 44 R C -0.010 176.407 176.300 0.196 0.000 1.069 44 R CA -0.139 56.057 56.100 0.159 0.000 1.080 44 R CB 0.676 31.090 30.300 0.189 0.000 1.030 44 R HN 0.453 nan 8.270 nan 0.000 0.491 45 E N 1.328 121.577 120.200 0.082 0.000 2.151 45 E HA 0.181 4.531 4.350 -0.000 0.000 0.275 45 E C 0.378 176.864 176.600 -0.191 0.000 0.936 45 E CA -0.386 56.002 56.400 -0.021 0.000 0.777 45 E CB 1.743 31.421 29.700 -0.035 0.000 1.108 45 E HN 0.706 nan 8.360 nan 0.000 0.401 46 A N 4.660 127.166 122.820 -0.522 0.000 1.985 46 A HA -0.351 3.969 4.320 -0.000 0.000 0.223 46 A C 2.087 179.415 177.584 -0.427 0.000 1.189 46 A CA 2.292 53.891 52.037 -0.731 0.000 0.658 46 A CB -0.680 17.734 19.000 -0.976 0.000 0.820 46 A HN 0.804 nan 8.150 nan 0.000 0.464 47 R N -0.250 120.078 120.500 -0.286 0.000 2.083 47 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 47 R C 1.305 177.507 176.300 -0.164 0.000 1.137 47 R CA 1.661 57.642 56.100 -0.197 0.000 0.951 47 R CB -0.838 29.382 30.300 -0.134 0.000 0.851 47 R HN 0.536 nan 8.270 nan 0.000 0.434 48 N N 1.174 119.796 118.700 -0.130 0.000 2.550 48 N HA 0.010 4.750 4.740 -0.000 0.000 0.186 48 N C 0.090 175.546 175.510 -0.091 0.000 1.110 48 N CA 0.616 53.617 53.050 -0.082 0.000 0.912 48 N CB 0.098 38.563 38.487 -0.036 0.000 0.968 48 N HN 0.281 nan 8.380 nan 0.000 0.448 49 L N 1.433 122.544 121.223 -0.187 0.000 2.255 49 L HA 0.207 4.547 4.340 -0.000 0.000 0.289 49 L C 1.288 177.935 176.870 -0.372 0.000 1.046 49 L CA -0.305 54.382 54.840 -0.256 0.000 0.816 49 L CB 1.130 42.933 42.059 -0.426 0.000 1.197 49 L HN -0.074 nan 8.230 nan 0.000 0.427 50 E N 3.679 123.798 120.200 -0.136 0.000 2.130 50 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 50 E C 1.554 178.127 176.600 -0.045 0.000 0.998 50 E CA 1.887 58.251 56.400 -0.059 0.000 0.806 50 E CB 0.012 29.746 29.700 0.056 0.000 0.738 50 E HN 0.803 nan 8.360 nan 0.000 0.459 51 W N 1.161 122.476 121.300 0.024 0.000 2.525 51 W HA 0.042 4.702 4.660 -0.000 0.000 0.259 51 W C 0.233 176.770 176.519 0.030 0.000 1.253 51 W CA 0.290 57.652 57.345 0.028 0.000 1.262 51 W CB -1.129 28.354 29.460 0.038 0.000 1.122 51 W HN -0.251 nan 8.180 nan 0.000 0.607 52 T N 2.992 117.206 114.554 -0.567 0.000 2.901 52 T HA -0.007 4.343 4.350 -0.000 0.000 0.301 52 T C 0.481 175.059 174.700 -0.204 0.000 1.012 52 T CA 0.212 62.022 62.100 -0.483 0.000 1.135 52 T CB 1.337 69.781 68.868 -0.707 0.000 0.936 52 T HN -0.117 nan 8.240 nan 0.000 0.539 53 D N 1.742 122.077 120.400 -0.109 0.000 2.144 53 D HA -0.075 4.565 4.640 -0.000 0.000 0.199 53 D C 2.153 178.392 176.300 -0.101 0.000 0.984 53 D CA 1.194 55.156 54.000 -0.065 0.000 0.834 53 D CB -0.231 40.554 40.800 -0.025 0.000 0.955 53 D HN 0.483 nan 8.370 nan 0.000 0.465 54 T N 0.271 114.735 114.554 -0.149 0.000 2.544 54 T HA -0.276 4.074 4.350 -0.000 0.000 0.264 54 T C 1.990 176.603 174.700 -0.146 0.000 1.096 54 T CA 2.104 64.109 62.100 -0.157 0.000 1.181 54 T CB -0.615 68.116 68.868 -0.228 0.000 0.864 54 T HN 0.230 nan 8.240 nan 0.000 0.415 55 A N 1.951 124.659 122.820 -0.187 0.000 1.859 55 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 55 A C 1.618 179.143 177.584 -0.098 0.000 1.198 55 A CA 1.328 53.275 52.037 -0.150 0.000 0.629 55 A CB -0.588 18.299 19.000 -0.189 0.000 0.830 55 A HN 0.486 nan 8.150 nan 0.000 0.446 56 R N 0.000 120.447 120.500 -0.088 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.048 0.000 0.000 56 R CB 0.000 30.284 30.300 -0.027 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000