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 1q86_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 0.000 176.277 176.300 -0.039 0.000 0.893 4 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 4 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 5 E N 0.737 120.904 120.200 -0.054 0.000 2.248 5 E HA 0.237 4.587 4.350 -0.000 0.000 0.267 5 E C -1.141 175.455 176.600 -0.006 0.000 0.877 5 E CA -0.655 55.733 56.400 -0.021 0.000 0.759 5 E CB 2.021 31.703 29.700 -0.029 0.000 1.182 5 E HN 0.581 nan 8.360 nan 0.000 0.418 6 C N 4.832 124.153 119.300 0.036 0.000 2.648 6 C HA 0.052 4.512 4.460 -0.000 0.000 0.406 6 C C 0.863 175.865 174.990 0.020 0.000 1.406 6 C CA -0.279 58.777 59.018 0.064 0.000 1.610 6 C CB -0.863 26.957 27.740 0.135 0.000 2.451 6 C HN 0.701 nan 8.230 nan 0.000 0.608 7 D N 3.321 123.705 120.400 -0.026 0.000 2.400 7 D HA -0.041 4.599 4.640 -0.000 0.000 0.242 7 D C 0.613 176.902 176.300 -0.020 0.000 1.077 7 D CA 1.061 55.031 54.000 -0.051 0.000 0.943 7 D CB 0.054 40.813 40.800 -0.069 0.000 0.882 7 D HN 0.899 nan 8.370 nan 0.000 0.529 8 Y N -0.292 119.936 120.300 -0.121 0.000 2.972 8 Y HA -0.025 4.525 4.550 -0.000 0.000 0.229 8 Y C 2.335 178.203 175.900 -0.054 0.000 0.980 8 Y CA 0.458 58.523 58.100 -0.059 0.000 1.475 8 Y CB -0.370 38.122 38.460 0.053 0.000 1.459 8 Y HN 0.130 nan 8.280 nan 0.000 0.460 9 C N -0.394 118.941 119.300 0.059 0.000 2.504 9 C HA 0.569 5.029 4.460 -0.000 0.000 0.279 9 C C 1.987 176.923 174.990 -0.090 0.000 1.358 9 C CA 0.751 59.707 59.018 -0.104 0.000 1.747 9 C CB -0.122 27.657 27.740 0.063 0.000 2.037 9 C HN 0.989 nan 8.230 nan 0.000 0.503 10 G N 0.744 109.532 108.800 -0.020 0.000 2.213 10 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.226 10 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.226 10 G C 0.257 175.159 174.900 0.004 0.000 0.992 10 G CA 0.696 45.780 45.100 -0.028 0.000 0.632 10 G HN 1.128 nan 8.290 nan 0.000 0.511 11 T N -0.204 114.373 114.554 0.040 0.000 2.813 11 T HA 0.483 4.832 4.350 -0.000 0.000 0.297 11 T C -0.036 174.693 174.700 0.048 0.000 1.036 11 T CA 0.040 62.170 62.100 0.051 0.000 1.044 11 T CB 1.409 70.329 68.868 0.086 0.000 0.993 11 T HN 0.130 nan 8.240 nan 0.000 0.535 12 D N 0.696 121.120 120.400 0.040 0.000 2.382 12 D HA 0.204 4.844 4.640 -0.000 0.000 0.245 12 D C 0.112 176.441 176.300 0.049 0.000 1.120 12 D CA 0.018 54.038 54.000 0.032 0.000 0.890 12 D CB 0.816 41.631 40.800 0.024 0.000 1.201 12 D HN 0.496 nan 8.370 nan 0.000 0.433 13 I N 2.099 122.697 120.570 0.046 0.000 2.281 13 I HA -0.020 4.150 4.170 -0.000 0.000 0.293 13 I C 0.662 176.810 176.117 0.052 0.000 1.085 13 I CA -0.600 60.739 61.300 0.064 0.000 1.257 13 I CB 0.514 38.561 38.000 0.078 0.000 1.430 13 I HN 0.244 nan 8.210 nan 0.000 0.489 14 E N 10.838 131.070 120.200 0.053 0.000 2.729 14 E HA -0.013 4.337 4.350 -0.000 0.000 0.246 14 E C -2.052 174.574 176.600 0.043 0.000 0.984 14 E CA -0.969 55.456 56.400 0.042 0.000 0.951 14 E CB 0.301 30.026 29.700 0.042 0.000 0.914 14 E HN 0.246 nan 8.360 nan 0.000 0.509 15 P HA -0.016 nan 4.420 nan 0.000 0.266 15 P C 0.469 177.790 177.300 0.036 0.000 1.186 15 P CA 1.096 64.216 63.100 0.034 0.000 0.767 15 P CB 0.502 32.217 31.700 0.025 0.000 0.820 16 G N 0.803 109.627 108.800 0.040 0.000 2.225 16 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.264 16 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.264 16 G C -0.021 174.904 174.900 0.042 0.000 1.060 16 G CA 0.306 45.428 45.100 0.037 0.000 0.833 16 G HN 0.801 nan 8.290 nan 0.000 0.498 17 T N -1.473 113.113 114.554 0.054 0.000 2.792 17 T HA 0.887 5.237 4.350 -0.000 0.000 0.303 17 T C 0.500 175.250 174.700 0.082 0.000 1.310 17 T CA 0.869 63.005 62.100 0.059 0.000 1.007 17 T CB 1.775 70.677 68.868 0.056 0.000 1.335 17 T HN 2.188 nan 8.240 nan 0.000 0.504 18 G N 0.859 109.711 108.800 0.086 0.000 2.756 18 G HA2 0.112 4.072 3.960 -0.000 0.000 0.678 18 G HA3 0.112 4.072 3.960 -0.000 0.000 0.678 18 G C -0.705 174.264 174.900 0.116 0.000 1.349 18 G CA -0.366 44.806 45.100 0.119 0.000 0.847 18 G HN 0.911 nan 8.290 nan 0.000 0.548 19 T N 0.653 115.300 114.554 0.154 0.000 2.900 19 T HA 0.685 5.035 4.350 -0.000 0.000 0.295 19 T C 0.016 174.825 174.700 0.182 0.000 1.044 19 T CA -0.369 61.811 62.100 0.133 0.000 0.995 19 T CB 1.784 70.702 68.868 0.083 0.000 1.072 19 T HN 0.859 nan 8.240 nan 0.000 0.473 20 M N 3.705 123.354 119.600 0.082 0.000 2.078 20 M HA 0.511 4.991 4.480 -0.000 0.000 0.320 20 M C -1.674 174.682 176.300 0.094 0.000 0.969 20 M CA -0.864 54.408 55.300 -0.047 0.000 0.929 20 M CB 0.566 32.969 32.600 -0.327 0.000 1.504 20 M HN 0.626 nan 8.290 nan 0.000 0.419 21 F N 6.009 125.987 119.950 0.047 0.000 2.420 21 F HA 0.445 4.972 4.527 -0.000 0.000 0.352 21 F C -1.076 174.677 175.800 -0.078 0.000 1.108 21 F CA -0.475 57.519 58.000 -0.010 0.000 1.162 21 F CB 0.842 39.875 39.000 0.056 0.000 1.118 21 F HN 0.270 nan 8.300 nan 0.000 0.510 22 V N 7.438 126.957 119.914 -0.659 0.000 2.348 22 V HA 0.163 4.283 4.120 -0.000 0.000 0.270 22 V C 0.540 176.061 176.094 -0.955 0.000 1.037 22 V CA -0.677 61.284 62.300 -0.566 0.000 0.872 22 V CB 0.024 31.684 31.823 -0.271 0.000 1.002 22 V HN 0.683 nan 8.190 nan 0.000 0.464 23 H N 3.154 121.798 119.070 -0.709 0.000 2.730 23 H HA 0.072 4.628 4.556 -0.000 0.000 0.376 23 H C 1.136 176.310 175.328 -0.258 0.000 1.299 23 H CA 0.153 55.901 56.048 -0.500 0.000 1.447 23 H CB 1.439 31.083 29.762 -0.196 0.000 1.493 23 H HN 0.544 nan 8.280 nan 0.000 0.619 24 K N 0.657 121.061 120.400 0.008 0.000 1.991 24 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 24 K C 1.392 177.996 176.600 0.006 0.000 1.049 24 K CA 2.196 58.488 56.287 0.008 0.000 0.932 24 K CB -0.231 32.296 32.500 0.046 0.000 0.717 24 K HN 0.668 nan 8.250 nan 0.000 0.441 25 D N -1.607 118.806 120.400 0.022 0.000 2.309 25 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 25 D C 1.199 177.493 176.300 -0.009 0.000 0.968 25 D CA 1.413 55.415 54.000 0.003 0.000 0.882 25 D CB 0.012 40.810 40.800 -0.004 0.000 0.918 25 D HN 0.568 nan 8.370 nan 0.000 0.503 26 G N -0.834 107.959 108.800 -0.011 0.000 2.255 26 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.196 26 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.196 26 G C 0.548 175.439 174.900 -0.015 0.000 0.998 26 G CA 0.219 45.306 45.100 -0.022 0.000 0.656 26 G HN 0.783 nan 8.290 nan 0.000 0.490 27 A N 0.024 122.835 122.820 -0.015 0.000 2.536 27 A HA 0.571 4.891 4.320 -0.000 0.000 0.234 27 A C 0.554 178.197 177.584 0.099 0.000 1.076 27 A CA 1.747 53.762 52.037 -0.036 0.000 0.769 27 A CB 0.252 19.097 19.000 -0.258 0.000 1.020 27 A HN 0.876 nan 8.150 nan 0.000 0.508 28 T N 0.971 115.582 114.554 0.096 0.000 2.886 28 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 28 T C -0.764 174.026 174.700 0.149 0.000 1.012 28 T CA -0.197 61.967 62.100 0.107 0.000 0.982 28 T CB 1.465 70.355 68.868 0.037 0.000 1.018 28 T HN 0.634 nan 8.240 nan 0.000 0.451 29 T N 3.329 117.963 114.554 0.134 0.000 2.963 29 T HA 0.326 4.676 4.350 -0.000 0.000 0.328 29 T C -0.758 173.878 174.700 -0.108 0.000 1.048 29 T CA -0.698 61.441 62.100 0.064 0.000 1.033 29 T CB 0.151 69.120 68.868 0.170 0.000 1.010 29 T HN 0.498 nan 8.240 nan 0.000 0.469 30 H N 1.891 120.906 119.070 -0.092 0.000 2.683 30 H HA 0.523 5.079 4.556 -0.000 0.000 0.339 30 H C -0.553 174.684 175.328 -0.152 0.000 1.081 30 H CA -0.142 55.898 56.048 -0.013 0.000 1.432 30 H CB 0.298 30.070 29.762 0.016 0.000 1.462 30 H HN 0.453 nan 8.280 nan 0.000 0.557 31 F N 0.365 120.421 119.950 0.177 0.000 2.546 31 F HA 0.208 4.735 4.527 -0.000 0.000 0.320 31 F C 0.993 176.866 175.800 0.122 0.000 1.076 31 F CA -0.900 57.181 58.000 0.135 0.000 0.928 31 F CB 1.320 40.355 39.000 0.057 0.000 1.189 31 F HN 0.726 nan 8.300 nan 0.000 0.465 32 C N -1.405 118.080 119.300 0.310 0.000 2.512 32 C HA 0.436 4.896 4.460 -0.000 0.000 0.276 32 C C 0.699 175.794 174.990 0.174 0.000 1.368 32 C CA 0.339 59.482 59.018 0.208 0.000 1.755 32 C CB -1.314 26.534 27.740 0.179 0.000 2.008 32 C HN 0.715 nan 8.230 nan 0.000 0.511 33 S N 0.001 115.816 115.700 0.192 0.000 2.625 33 S HA 0.509 4.979 4.470 -0.000 0.000 0.271 33 S C 0.489 175.108 174.600 0.031 0.000 1.161 33 S CA 0.392 58.653 58.200 0.102 0.000 0.820 33 S CB 1.071 64.328 63.200 0.096 0.000 1.137 33 S HN 0.707 nan 8.310 nan 0.000 0.470 34 S N 1.099 116.777 115.700 -0.035 0.000 2.368 34 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 34 S C 1.751 176.283 174.600 -0.115 0.000 1.029 34 S CA 1.233 59.363 58.200 -0.117 0.000 0.988 34 S CB -0.878 62.263 63.200 -0.099 0.000 0.838 34 S HN 0.824 nan 8.310 nan 0.000 0.462 35 K N 0.672 121.040 120.400 -0.052 0.000 2.052 35 K HA -0.210 4.110 4.320 -0.000 0.000 0.215 35 K C 2.206 178.821 176.600 0.026 0.000 1.053 35 K CA 2.085 58.349 56.287 -0.038 0.000 0.934 35 K CB -0.787 31.679 32.500 -0.056 0.000 0.717 35 K HN 0.543 nan 8.250 nan 0.000 0.450 36 C N 1.017 120.383 119.300 0.110 0.000 2.491 36 C HA -0.084 4.376 4.460 -0.000 0.000 0.283 36 C C 2.325 177.139 174.990 -0.293 0.000 1.238 36 C CA 1.195 60.262 59.018 0.081 0.000 1.735 36 C CB -1.026 26.922 27.740 0.346 0.000 2.080 36 C HN 0.620 nan 8.230 nan 0.000 0.463 37 E N 0.917 120.851 120.200 -0.442 0.000 2.149 37 E HA -0.289 4.061 4.350 -0.000 0.000 0.215 37 E C 1.798 178.088 176.600 -0.517 0.000 1.055 37 E CA 1.779 57.605 56.400 -0.957 0.000 0.870 37 E CB -0.425 28.703 29.700 -0.953 0.000 0.764 37 E HN 0.615 nan 8.360 nan 0.000 0.463 38 N N 0.559 119.065 118.700 -0.323 0.000 2.120 38 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 38 N C 1.568 177.004 175.510 -0.123 0.000 1.024 38 N CA 1.179 54.109 53.050 -0.200 0.000 0.852 38 N CB -0.412 37.992 38.487 -0.138 0.000 1.003 38 N HN 0.176 nan 8.380 nan 0.000 0.424 39 N N 0.946 119.602 118.700 -0.074 0.000 2.166 39 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 39 N C 1.746 177.274 175.510 0.030 0.000 1.019 39 N CA 1.221 54.310 53.050 0.065 0.000 0.856 39 N CB -0.150 38.522 38.487 0.308 0.000 0.993 39 N HN 0.232 nan 8.380 nan 0.000 0.426 40 A N 0.982 123.684 122.820 -0.197 0.000 1.858 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 40 A C 1.714 179.295 177.584 -0.004 0.000 1.190 40 A CA 1.588 53.582 52.037 -0.073 0.000 0.617 40 A CB -0.612 18.302 19.000 -0.144 0.000 0.827 40 A HN 0.155 nan 8.150 nan 0.000 0.443 41 D N 0.070 120.408 120.400 -0.103 0.000 2.228 41 D HA -0.134 4.506 4.640 -0.000 0.000 0.203 41 D C 1.720 178.002 176.300 -0.031 0.000 0.988 41 D CA 0.977 54.922 54.000 -0.093 0.000 0.864 41 D CB -0.248 40.453 40.800 -0.165 0.000 0.928 41 D HN 0.463 nan 8.370 nan 0.000 0.469 42 L N -0.697 120.521 121.223 -0.007 0.000 2.465 42 L HA 0.029 4.369 4.340 -0.000 0.000 0.224 42 L C 1.806 178.705 176.870 0.048 0.000 1.145 42 L CA 0.732 55.584 54.840 0.020 0.000 0.834 42 L CB -0.149 41.931 42.059 0.035 0.000 0.944 42 L HN 0.164 nan 8.230 nan 0.000 0.451 43 G N 0.006 108.848 108.800 0.069 0.000 2.195 43 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.224 43 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.224 43 G C 0.364 175.332 174.900 0.113 0.000 0.990 43 G CA -0.368 44.783 45.100 0.086 0.000 0.639 43 G HN 0.317 nan 8.290 nan 0.000 0.514 44 R N 1.082 121.667 120.500 0.141 0.000 2.643 44 R HA 0.476 4.816 4.340 -0.000 0.000 0.270 44 R C -0.087 176.340 176.300 0.211 0.000 1.061 44 R CA 0.219 56.416 56.100 0.162 0.000 1.107 44 R CB 0.499 30.915 30.300 0.193 0.000 0.999 44 R HN 0.479 nan 8.270 nan 0.000 0.460 45 E N 1.240 121.501 120.200 0.102 0.000 2.151 45 E HA 0.193 4.543 4.350 -0.000 0.000 0.275 45 E C 0.352 176.852 176.600 -0.167 0.000 0.936 45 E CA -0.413 55.991 56.400 0.008 0.000 0.777 45 E CB 1.768 31.457 29.700 -0.019 0.000 1.108 45 E HN 0.692 nan 8.360 nan 0.000 0.401 46 A N 4.236 126.751 122.820 -0.508 0.000 2.009 46 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 46 A C 1.892 179.220 177.584 -0.426 0.000 1.175 46 A CA 1.631 53.243 52.037 -0.708 0.000 0.651 46 A CB -0.462 17.906 19.000 -1.054 0.000 0.815 46 A HN 0.623 nan 8.150 nan 0.000 0.459 47 R N -0.371 119.957 120.500 -0.287 0.000 2.127 47 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 47 R C 0.969 177.173 176.300 -0.159 0.000 1.134 47 R CA 1.359 57.340 56.100 -0.198 0.000 0.975 47 R CB -0.479 29.740 30.300 -0.135 0.000 0.865 47 R HN 0.606 nan 8.270 nan 0.000 0.447 48 N N 0.593 119.212 118.700 -0.136 0.000 2.412 48 N HA 0.051 4.791 4.740 -0.000 0.000 0.184 48 N C 0.162 175.620 175.510 -0.086 0.000 1.101 48 N CA 0.402 53.403 53.050 -0.081 0.000 0.881 48 N CB 0.478 38.944 38.487 -0.034 0.000 0.969 48 N HN 0.160 nan 8.380 nan 0.000 0.459 49 L N 1.577 122.686 121.223 -0.189 0.000 2.259 49 L HA 0.233 4.573 4.340 -0.000 0.000 0.288 49 L C 1.209 177.860 176.870 -0.366 0.000 1.051 49 L CA -0.235 54.454 54.840 -0.252 0.000 0.824 49 L CB 1.227 43.012 42.059 -0.458 0.000 1.206 49 L HN -0.083 nan 8.230 nan 0.000 0.429 50 E N 3.419 123.551 120.200 -0.113 0.000 2.267 50 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 50 E C 1.368 177.959 176.600 -0.015 0.000 0.998 50 E CA 1.439 57.811 56.400 -0.047 0.000 0.830 50 E CB 0.095 29.826 29.700 0.052 0.000 0.751 50 E HN 0.780 nan 8.360 nan 0.000 0.491 51 W N 0.614 121.925 121.300 0.017 0.000 2.658 51 W HA 0.132 4.792 4.660 -0.000 0.000 0.263 51 W C 0.236 176.768 176.519 0.022 0.000 1.274 51 W CA 0.024 57.382 57.345 0.023 0.000 1.343 51 W CB -0.889 28.591 29.460 0.033 0.000 1.106 51 W HN -0.289 nan 8.180 nan 0.000 0.615 52 T N 3.428 117.576 114.554 -0.677 0.000 2.888 52 T HA -0.056 4.294 4.350 -0.000 0.000 0.301 52 T C 0.722 175.275 174.700 -0.245 0.000 1.001 52 T CA 0.394 62.141 62.100 -0.588 0.000 1.147 52 T CB 1.110 69.506 68.868 -0.787 0.000 0.931 52 T HN -0.099 nan 8.240 nan 0.000 0.541 53 D N 2.500 122.823 120.400 -0.128 0.000 2.158 53 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 53 D C 2.163 178.398 176.300 -0.109 0.000 0.995 53 D CA 1.398 55.355 54.000 -0.072 0.000 0.846 53 D CB -0.194 40.588 40.800 -0.030 0.000 0.941 53 D HN 0.529 nan 8.370 nan 0.000 0.456 54 T N 0.246 114.703 114.554 -0.161 0.000 2.580 54 T HA -0.241 4.109 4.350 -0.000 0.000 0.265 54 T C 1.956 176.563 174.700 -0.154 0.000 1.063 54 T CA 2.180 64.180 62.100 -0.165 0.000 1.170 54 T CB -0.590 68.138 68.868 -0.234 0.000 0.863 54 T HN 0.237 nan 8.240 nan 0.000 0.418 55 A N 1.818 124.518 122.820 -0.200 0.000 1.948 55 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 55 A C 1.639 179.159 177.584 -0.107 0.000 1.177 55 A CA 1.228 53.168 52.037 -0.161 0.000 0.636 55 A CB -0.455 18.424 19.000 -0.203 0.000 0.815 55 A HN 0.440 nan 8.150 nan 0.000 0.449 56 R N 0.000 120.442 120.500 -0.097 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.067 56.100 -0.055 0.000 0.000 56 R CB 0.000 30.280 30.300 -0.034 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000