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 1q7y_1_V 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 0.000 176.283 176.300 -0.029 0.000 0.893 4 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 4 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 5 E N 0.680 120.857 120.200 -0.038 0.000 2.266 5 E HA 0.248 4.598 4.350 -0.000 0.000 0.268 5 E C -1.175 175.434 176.600 0.015 0.000 0.879 5 E CA -0.669 55.728 56.400 -0.006 0.000 0.762 5 E CB 2.044 31.734 29.700 -0.017 0.000 1.199 5 E HN 0.583 nan 8.360 nan 0.000 0.422 6 C N 4.842 124.175 119.300 0.056 0.000 2.657 6 C HA 0.085 4.545 4.460 -0.000 0.000 0.404 6 C C 0.872 175.893 174.990 0.052 0.000 1.369 6 C CA -0.347 58.726 59.018 0.093 0.000 1.665 6 C CB -0.892 26.943 27.740 0.157 0.000 2.453 6 C HN 0.706 nan 8.230 nan 0.000 0.599 7 D N 3.210 123.621 120.400 0.019 0.000 2.417 7 D HA -0.076 4.564 4.640 -0.000 0.000 0.240 7 D C 0.598 176.895 176.300 -0.005 0.000 1.062 7 D CA 1.174 55.163 54.000 -0.018 0.000 0.959 7 D CB 0.079 40.863 40.800 -0.028 0.000 0.877 7 D HN 0.914 nan 8.370 nan 0.000 0.528 8 Y N -0.349 119.886 120.300 -0.108 0.000 2.886 8 Y HA -0.027 4.523 4.550 -0.000 0.000 0.244 8 Y C 2.324 178.193 175.900 -0.052 0.000 1.017 8 Y CA 0.461 58.520 58.100 -0.069 0.000 1.389 8 Y CB -0.305 38.161 38.460 0.010 0.000 1.477 8 Y HN 0.128 nan 8.280 nan 0.000 0.466 9 C N -0.533 118.792 119.300 0.043 0.000 2.551 9 C HA 0.614 5.074 4.460 -0.000 0.000 0.277 9 C C 1.966 176.910 174.990 -0.077 0.000 1.349 9 C CA 0.637 59.595 59.018 -0.101 0.000 1.750 9 C CB -0.022 27.761 27.740 0.071 0.000 2.058 9 C HN 0.992 nan 8.230 nan 0.000 0.518 10 G N 0.992 109.788 108.800 -0.007 0.000 2.176 10 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.232 10 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.232 10 G C 0.180 175.088 174.900 0.015 0.000 0.986 10 G CA 0.657 45.748 45.100 -0.015 0.000 0.643 10 G HN 1.065 nan 8.290 nan 0.000 0.522 11 T N -0.427 114.157 114.554 0.050 0.000 2.813 11 T HA 0.482 4.832 4.350 -0.000 0.000 0.297 11 T C -0.153 174.579 174.700 0.053 0.000 1.036 11 T CA -0.126 62.008 62.100 0.057 0.000 1.044 11 T CB 1.497 70.417 68.868 0.088 0.000 0.993 11 T HN 0.095 nan 8.240 nan 0.000 0.535 12 D N 1.031 121.457 120.400 0.044 0.000 2.383 12 D HA 0.210 4.850 4.640 -0.000 0.000 0.252 12 D C 0.223 176.554 176.300 0.051 0.000 1.166 12 D CA -0.007 54.015 54.000 0.036 0.000 0.879 12 D CB 0.649 41.464 40.800 0.025 0.000 1.164 12 D HN 0.484 nan 8.370 nan 0.000 0.462 13 I N 2.383 122.983 120.570 0.051 0.000 2.421 13 I HA -0.060 4.110 4.170 -0.000 0.000 0.291 13 I C 0.955 177.103 176.117 0.052 0.000 1.089 13 I CA -0.354 60.986 61.300 0.066 0.000 1.354 13 I CB 0.371 38.418 38.000 0.079 0.000 1.413 13 I HN 0.249 nan 8.210 nan 0.000 0.513 14 E N 11.181 131.413 120.200 0.053 0.000 2.480 14 E HA 0.039 4.388 4.350 -0.000 0.000 0.258 14 E C -2.100 174.525 176.600 0.042 0.000 0.984 14 E CA -1.165 55.260 56.400 0.042 0.000 0.930 14 E CB 0.371 30.096 29.700 0.041 0.000 0.936 14 E HN 0.248 nan 8.360 nan 0.000 0.466 15 P HA -0.002 nan 4.420 nan 0.000 0.266 15 P C 0.372 177.693 177.300 0.035 0.000 1.186 15 P CA 0.960 64.080 63.100 0.033 0.000 0.767 15 P CB 0.519 32.233 31.700 0.024 0.000 0.820 16 G N 0.968 109.791 108.800 0.039 0.000 2.246 16 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.273 16 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.273 16 G C -0.026 174.898 174.900 0.040 0.000 1.055 16 G CA 0.372 45.494 45.100 0.037 0.000 0.851 16 G HN 0.809 nan 8.290 nan 0.000 0.500 17 T N -1.472 113.114 114.554 0.052 0.000 2.792 17 T HA 0.875 5.225 4.350 -0.000 0.000 0.303 17 T C 0.438 175.185 174.700 0.078 0.000 1.310 17 T CA 0.812 62.945 62.100 0.055 0.000 1.007 17 T CB 1.762 70.661 68.868 0.052 0.000 1.335 17 T HN 2.187 nan 8.240 nan 0.000 0.504 18 G N 0.930 109.779 108.800 0.082 0.000 2.758 18 G HA2 0.082 4.042 3.960 -0.000 0.000 0.686 18 G HA3 0.082 4.042 3.960 -0.000 0.000 0.686 18 G C -0.662 174.307 174.900 0.115 0.000 1.389 18 G CA -0.452 44.717 45.100 0.116 0.000 0.845 18 G HN 0.875 nan 8.290 nan 0.000 0.572 19 T N 1.480 116.120 114.554 0.143 0.000 2.887 19 T HA 0.678 5.028 4.350 -0.000 0.000 0.288 19 T C 0.267 175.065 174.700 0.163 0.000 1.021 19 T CA -0.378 61.793 62.100 0.117 0.000 1.000 19 T CB 1.754 70.652 68.868 0.050 0.000 1.034 19 T HN 0.797 nan 8.240 nan 0.000 0.467 20 M N 3.867 123.508 119.600 0.068 0.000 2.167 20 M HA 0.578 5.058 4.480 -0.000 0.000 0.333 20 M C -1.640 174.710 176.300 0.083 0.000 1.030 20 M CA -0.880 54.383 55.300 -0.061 0.000 0.963 20 M CB 0.757 33.160 32.600 -0.328 0.000 1.589 20 M HN 0.633 nan 8.290 nan 0.000 0.431 21 F N 5.704 125.637 119.950 -0.028 0.000 2.399 21 F HA 0.583 5.110 4.527 -0.000 0.000 0.334 21 F C -1.342 174.358 175.800 -0.167 0.000 1.097 21 F CA -0.699 57.257 58.000 -0.075 0.000 1.076 21 F CB 1.168 40.165 39.000 -0.004 0.000 1.162 21 F HN 0.261 nan 8.300 nan 0.000 0.495 22 V N 6.880 126.306 119.914 -0.812 0.000 2.328 22 V HA 0.231 4.351 4.120 -0.000 0.000 0.278 22 V C 0.287 175.752 176.094 -1.047 0.000 1.021 22 V CA -0.735 61.155 62.300 -0.683 0.000 0.838 22 V CB 0.393 32.023 31.823 -0.322 0.000 0.999 22 V HN 0.725 nan 8.190 nan 0.000 0.447 23 H N 2.934 121.565 119.070 -0.731 0.000 2.730 23 H HA 0.104 4.660 4.556 -0.000 0.000 0.376 23 H C 1.105 176.279 175.328 -0.256 0.000 1.299 23 H CA 0.058 55.802 56.048 -0.506 0.000 1.447 23 H CB 1.483 31.127 29.762 -0.198 0.000 1.493 23 H HN 0.536 nan 8.280 nan 0.000 0.619 24 K N 0.582 120.990 120.400 0.013 0.000 2.001 24 K HA -0.220 4.100 4.320 -0.000 0.000 0.214 24 K C 1.493 178.094 176.600 0.002 0.000 1.050 24 K CA 2.317 58.610 56.287 0.010 0.000 0.934 24 K CB -0.287 32.241 32.500 0.046 0.000 0.718 24 K HN 0.689 nan 8.250 nan 0.000 0.443 25 D N -1.647 118.762 120.400 0.015 0.000 2.228 25 D HA -0.121 4.519 4.640 -0.000 0.000 0.203 25 D C 1.249 177.542 176.300 -0.011 0.000 0.988 25 D CA 1.656 55.654 54.000 -0.003 0.000 0.864 25 D CB -0.282 40.510 40.800 -0.014 0.000 0.928 25 D HN 0.582 nan 8.370 nan 0.000 0.469 26 G N -1.000 107.792 108.800 -0.013 0.000 2.205 26 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.180 26 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.180 26 G C 0.474 175.369 174.900 -0.009 0.000 1.004 26 G CA 0.238 45.324 45.100 -0.023 0.000 0.670 26 G HN 0.776 nan 8.290 nan 0.000 0.496 27 A N -0.051 122.776 122.820 0.012 0.000 2.492 27 A HA 0.630 4.950 4.320 -0.000 0.000 0.236 27 A C 0.541 178.224 177.584 0.165 0.000 1.078 27 A CA 1.534 53.592 52.037 0.035 0.000 0.773 27 A CB 0.362 19.284 19.000 -0.129 0.000 1.023 27 A HN 0.792 nan 8.150 nan 0.000 0.504 28 T N 1.051 115.693 114.554 0.146 0.000 2.848 28 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 28 T C -0.751 174.028 174.700 0.132 0.000 0.995 28 T CA -0.145 62.008 62.100 0.088 0.000 0.970 28 T CB 1.368 70.259 68.868 0.039 0.000 0.976 28 T HN 0.622 nan 8.240 nan 0.000 0.441 29 T N 3.481 118.068 114.554 0.055 0.000 2.906 29 T HA 0.338 4.688 4.350 -0.000 0.000 0.302 29 T C -0.851 173.787 174.700 -0.104 0.000 1.002 29 T CA -0.670 61.450 62.100 0.035 0.000 0.988 29 T CB 0.293 69.235 68.868 0.122 0.000 0.972 29 T HN 0.500 nan 8.240 nan 0.000 0.447 30 H N 1.896 120.944 119.070 -0.036 0.000 2.580 30 H HA 0.541 5.097 4.556 -0.000 0.000 0.322 30 H C -0.675 174.649 175.328 -0.007 0.000 1.082 30 H CA -0.222 55.855 56.048 0.048 0.000 1.383 30 H CB 0.383 30.174 29.762 0.047 0.000 1.450 30 H HN 0.461 nan 8.280 nan 0.000 0.505 31 F N 0.716 120.762 119.950 0.160 0.000 2.520 31 F HA 0.186 4.713 4.527 -0.000 0.000 0.322 31 F C 1.042 176.909 175.800 0.111 0.000 1.103 31 F CA -0.887 57.186 58.000 0.120 0.000 0.926 31 F CB 1.334 40.358 39.000 0.039 0.000 1.154 31 F HN 0.736 nan 8.300 nan 0.000 0.453 32 C N -0.840 118.655 119.300 0.324 0.000 2.495 32 C HA 0.395 4.855 4.460 -0.000 0.000 0.275 32 C C 0.780 175.869 174.990 0.165 0.000 1.392 32 C CA 0.400 59.545 59.018 0.212 0.000 1.766 32 C CB -1.503 26.351 27.740 0.189 0.000 1.933 32 C HN 0.745 nan 8.230 nan 0.000 0.519 33 S N -0.281 115.521 115.700 0.169 0.000 2.661 33 S HA 0.471 4.941 4.470 -0.000 0.000 0.268 33 S C 0.423 175.019 174.600 -0.008 0.000 1.162 33 S CA 0.375 58.621 58.200 0.076 0.000 0.817 33 S CB 0.811 64.059 63.200 0.080 0.000 1.141 33 S HN 0.765 nan 8.310 nan 0.000 0.477 34 S N 0.540 116.206 115.700 -0.057 0.000 2.406 34 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 34 S C 1.641 176.169 174.600 -0.121 0.000 1.020 34 S CA 0.987 59.109 58.200 -0.130 0.000 0.965 34 S CB -0.636 62.502 63.200 -0.102 0.000 0.798 34 S HN 0.760 nan 8.310 nan 0.000 0.488 35 K N 0.722 121.089 120.400 -0.055 0.000 1.985 35 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 35 K C 2.219 178.835 176.600 0.028 0.000 1.047 35 K CA 1.767 58.030 56.287 -0.040 0.000 0.932 35 K CB -0.701 31.757 32.500 -0.070 0.000 0.716 35 K HN 0.481 nan 8.250 nan 0.000 0.439 36 C N 1.453 120.836 119.300 0.138 0.000 2.386 36 C HA -0.123 4.336 4.460 -0.000 0.000 0.279 36 C C 2.333 177.173 174.990 -0.251 0.000 1.208 36 C CA 1.234 60.329 59.018 0.127 0.000 1.747 36 C CB -1.065 26.900 27.740 0.375 0.000 2.046 36 C HN 0.626 nan 8.230 nan 0.000 0.453 37 E N 0.722 120.698 120.200 -0.373 0.000 2.170 37 E HA -0.304 4.046 4.350 -0.000 0.000 0.229 37 E C 1.737 178.033 176.600 -0.507 0.000 1.074 37 E CA 1.924 57.757 56.400 -0.945 0.000 0.930 37 E CB -0.497 28.634 29.700 -0.948 0.000 0.806 37 E HN 0.628 nan 8.360 nan 0.000 0.478 38 N N 0.468 118.975 118.700 -0.322 0.000 2.223 38 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 38 N C 1.464 176.908 175.510 -0.110 0.000 1.016 38 N CA 0.970 53.902 53.050 -0.196 0.000 0.863 38 N CB -0.369 38.033 38.487 -0.141 0.000 0.983 38 N HN 0.208 nan 8.380 nan 0.000 0.429 39 N N 0.922 119.579 118.700 -0.072 0.000 2.188 39 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 39 N C 1.821 177.349 175.510 0.031 0.000 1.018 39 N CA 1.117 54.205 53.050 0.063 0.000 0.858 39 N CB -0.118 38.539 38.487 0.283 0.000 0.989 39 N HN 0.184 nan 8.380 nan 0.000 0.426 40 A N 1.343 124.069 122.820 -0.156 0.000 1.859 40 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 40 A C 1.620 179.214 177.584 0.017 0.000 1.198 40 A CA 1.892 53.900 52.037 -0.048 0.000 0.629 40 A CB -0.757 18.212 19.000 -0.052 0.000 0.830 40 A HN 0.220 nan 8.150 nan 0.000 0.446 41 D N -0.180 120.178 120.400 -0.071 0.000 2.311 41 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 41 D C 1.663 177.955 176.300 -0.013 0.000 0.972 41 D CA 0.901 54.863 54.000 -0.063 0.000 0.887 41 D CB -0.223 40.500 40.800 -0.129 0.000 0.915 41 D HN 0.500 nan 8.370 nan 0.000 0.497 42 L N -0.667 120.562 121.223 0.010 0.000 2.492 42 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 42 L C 1.632 178.535 176.870 0.055 0.000 1.132 42 L CA 0.561 55.420 54.840 0.031 0.000 0.850 42 L CB -0.031 42.055 42.059 0.045 0.000 0.966 42 L HN 0.108 nan 8.230 nan 0.000 0.454 43 G N 0.442 109.289 108.800 0.077 0.000 2.141 43 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 43 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 43 G C 0.228 175.197 174.900 0.114 0.000 0.984 43 G CA -0.412 44.743 45.100 0.092 0.000 0.660 43 G HN 0.299 nan 8.290 nan 0.000 0.525 44 R N 0.643 121.233 120.500 0.151 0.000 2.490 44 R HA 0.491 4.831 4.340 -0.000 0.000 0.278 44 R C -0.032 176.400 176.300 0.219 0.000 1.069 44 R CA -0.269 55.931 56.100 0.167 0.000 1.080 44 R CB 0.760 31.177 30.300 0.195 0.000 1.030 44 R HN 0.459 nan 8.270 nan 0.000 0.491 45 E N 1.320 121.582 120.200 0.102 0.000 2.156 45 E HA 0.177 4.527 4.350 -0.000 0.000 0.279 45 E C 0.344 176.840 176.600 -0.174 0.000 0.965 45 E CA -0.381 56.021 56.400 0.004 0.000 0.789 45 E CB 1.701 31.386 29.700 -0.025 0.000 1.098 45 E HN 0.696 nan 8.360 nan 0.000 0.397 46 A N 4.170 126.680 122.820 -0.517 0.000 2.042 46 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 46 A C 1.848 179.176 177.584 -0.425 0.000 1.167 46 A CA 1.441 53.051 52.037 -0.713 0.000 0.649 46 A CB -0.401 17.968 19.000 -1.052 0.000 0.809 46 A HN 0.581 nan 8.150 nan 0.000 0.457 47 R N -0.357 119.974 120.500 -0.281 0.000 2.189 47 R HA -0.041 4.299 4.340 -0.000 0.000 0.223 47 R C 0.492 176.697 176.300 -0.160 0.000 1.092 47 R CA 1.146 57.128 56.100 -0.196 0.000 0.989 47 R CB -0.339 29.881 30.300 -0.133 0.000 0.876 47 R HN 0.512 nan 8.270 nan 0.000 0.457 48 N N 0.552 119.166 118.700 -0.143 0.000 2.270 48 N HA 0.101 4.841 4.740 -0.000 0.000 0.198 48 N C -0.158 175.296 175.510 -0.094 0.000 1.117 48 N CA 0.327 53.324 53.050 -0.088 0.000 0.845 48 N CB 0.677 39.139 38.487 -0.042 0.000 0.980 48 N HN 0.139 nan 8.380 nan 0.000 0.486 49 L N 1.198 122.299 121.223 -0.204 0.000 2.295 49 L HA 0.276 4.616 4.340 -0.000 0.000 0.281 49 L C 1.135 177.785 176.870 -0.368 0.000 1.018 49 L CA -0.304 54.367 54.840 -0.282 0.000 0.841 49 L CB 1.611 43.346 42.059 -0.541 0.000 1.218 49 L HN -0.097 nan 8.230 nan 0.000 0.424 50 E N 3.230 123.346 120.200 -0.140 0.000 2.393 50 E HA -0.188 4.162 4.350 -0.000 0.000 0.201 50 E C 1.059 177.623 176.600 -0.061 0.000 1.025 50 E CA 1.313 57.667 56.400 -0.075 0.000 0.856 50 E CB 0.127 29.846 29.700 0.033 0.000 0.771 50 E HN 0.744 nan 8.360 nan 0.000 0.526 51 W N 0.067 121.377 121.300 0.016 0.000 3.278 51 W HA 0.235 4.895 4.660 -0.000 0.000 0.308 51 W C -0.110 176.423 176.519 0.022 0.000 1.253 51 W CA -0.216 57.142 57.345 0.021 0.000 1.759 51 W CB -0.550 28.929 29.460 0.031 0.000 1.093 51 W HN -0.305 nan 8.180 nan 0.000 0.648 52 T N 3.159 117.330 114.554 -0.639 0.000 2.794 52 T HA 0.010 4.360 4.350 -0.000 0.000 0.296 52 T C 0.706 175.261 174.700 -0.241 0.000 0.949 52 T CA 0.081 61.851 62.100 -0.550 0.000 1.101 52 T CB 1.483 69.919 68.868 -0.721 0.000 0.905 52 T HN -0.143 nan 8.240 nan 0.000 0.516 53 D N 2.423 122.744 120.400 -0.131 0.000 2.158 53 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 53 D C 2.131 178.365 176.300 -0.110 0.000 0.995 53 D CA 1.464 55.417 54.000 -0.077 0.000 0.846 53 D CB -0.129 40.651 40.800 -0.034 0.000 0.941 53 D HN 0.511 nan 8.370 nan 0.000 0.456 54 T N 0.062 114.520 114.554 -0.159 0.000 2.635 54 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 54 T C 1.945 176.554 174.700 -0.151 0.000 1.040 54 T CA 1.837 63.840 62.100 -0.162 0.000 1.156 54 T CB -0.428 68.305 68.868 -0.226 0.000 0.863 54 T HN 0.241 nan 8.240 nan 0.000 0.430 55 A N 1.634 124.339 122.820 -0.191 0.000 1.902 55 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 55 A C 1.644 179.164 177.584 -0.107 0.000 1.181 55 A CA 0.982 52.923 52.037 -0.160 0.000 0.623 55 A CB -0.348 18.530 19.000 -0.204 0.000 0.818 55 A HN 0.414 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.441 120.500 -0.099 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.065 56.100 -0.059 0.000 0.000 56 R CB 0.000 30.275 30.300 -0.041 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000