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 1ocr_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 3.630 118.184 114.554 0.001 0.000 2.888 2 T HA 0.990 5.340 4.350 -0.000 0.000 0.284 2 T C -0.394 174.306 174.700 0.001 0.000 1.017 2 T CA -0.527 61.574 62.100 0.001 0.000 1.022 2 T CB 2.497 71.366 68.868 0.001 0.000 1.013 2 T HN 0.886 nan 8.240 nan 0.000 0.465 3 A N 2.056 124.877 122.820 0.001 0.000 2.515 3 A HA 0.767 5.087 4.320 -0.000 0.000 0.296 3 A C -0.324 177.260 177.584 0.001 0.000 1.094 3 A CA -1.182 50.856 52.037 0.001 0.000 0.718 3 A CB 1.286 20.287 19.000 0.001 0.000 1.307 3 A HN 0.885 nan 8.150 nan 0.000 0.408 4 K N 0.464 120.865 120.400 0.001 0.000 2.149 4 K HA 0.424 4.744 4.320 -0.000 0.000 0.245 4 K C -2.279 174.321 176.600 0.000 0.000 1.024 4 K CA -1.044 55.243 56.287 0.000 0.000 0.899 4 K CB -0.104 32.396 32.500 0.000 0.000 1.038 4 K HN 0.456 nan 8.250 nan 0.000 0.496 5 P HA 0.081 nan 4.420 nan 0.000 0.276 5 P C -1.281 176.019 177.300 -0.000 0.000 1.244 5 P CA -0.399 62.701 63.100 -0.000 0.000 0.801 5 P CB 0.645 32.344 31.700 -0.001 0.000 1.006 6 A N 1.881 124.700 122.820 -0.001 0.000 2.567 6 A HA -0.052 4.268 4.320 -0.000 0.000 0.240 6 A C 1.286 178.870 177.584 -0.001 0.000 1.053 6 A CA 0.438 52.475 52.037 -0.001 0.000 0.755 6 A CB -0.212 18.787 19.000 -0.001 0.000 0.978 6 A HN 0.535 nan 8.150 nan 0.000 0.507 7 K N 0.581 120.981 120.400 -0.000 0.000 2.155 7 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 7 K C 0.425 177.025 176.600 -0.001 0.000 1.052 7 K CA 1.686 57.973 56.287 -0.000 0.000 0.948 7 K CB 0.060 32.560 32.500 0.000 0.000 0.728 7 K HN 0.900 nan 8.250 nan 0.000 0.448 8 T N 0.662 115.216 114.554 -0.001 0.000 3.504 8 T HA 0.229 4.579 4.350 -0.000 0.000 0.286 8 T C -2.557 172.142 174.700 -0.002 0.000 1.530 8 T CA -1.636 60.464 62.100 -0.001 0.000 1.652 8 T CB 0.612 69.480 68.868 -0.001 0.000 0.895 8 T HN -0.074 nan 8.240 nan 0.000 0.674 9 P HA 0.070 nan 4.420 nan 0.000 0.263 9 P C -0.501 176.796 177.300 -0.004 0.000 1.168 9 P CA 0.270 63.368 63.100 -0.003 0.000 0.759 9 P CB 0.408 32.106 31.700 -0.003 0.000 0.782 10 T N 2.142 116.692 114.554 -0.005 0.000 2.832 10 T HA 0.263 4.613 4.350 -0.000 0.000 0.313 10 T C 0.769 175.463 174.700 -0.010 0.000 1.035 10 T CA -0.440 61.656 62.100 -0.007 0.000 0.950 10 T CB 0.007 68.870 68.868 -0.007 0.000 0.984 10 T HN 0.513 nan 8.240 nan 0.000 0.486 11 S N 3.997 119.691 115.700 -0.010 0.000 2.587 11 S HA 0.129 4.599 4.470 -0.000 0.000 0.260 11 S C -1.638 172.953 174.600 -0.015 0.000 1.353 11 S CA -0.961 57.233 58.200 -0.011 0.000 0.995 11 S CB 0.312 63.505 63.200 -0.010 0.000 0.912 11 S HN 0.245 nan 8.310 nan 0.000 0.568 12 P HA -0.112 nan 4.420 nan 0.000 0.215 12 P C 1.533 178.818 177.300 -0.025 0.000 1.153 12 P CA 1.242 64.329 63.100 -0.021 0.000 0.853 12 P CB 0.048 31.737 31.700 -0.019 0.000 0.788 13 K N 0.370 120.757 120.400 -0.021 0.000 2.002 13 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 13 K C 1.936 178.522 176.600 -0.024 0.000 1.048 13 K CA 1.666 57.940 56.287 -0.022 0.000 0.930 13 K CB -0.321 32.169 32.500 -0.016 0.000 0.714 13 K HN 0.094 nan 8.250 nan 0.000 0.438 14 E N 0.365 120.554 120.200 -0.019 0.000 2.118 14 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 14 E C 2.281 178.866 176.600 -0.025 0.000 0.992 14 E CA 1.452 57.841 56.400 -0.018 0.000 0.804 14 E CB 0.007 29.699 29.700 -0.013 0.000 0.741 14 E HN 0.425 nan 8.360 nan 0.000 0.458 15 Q N 0.142 119.924 119.800 -0.029 0.000 2.050 15 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 15 Q C 2.346 178.310 176.000 -0.060 0.000 0.980 15 Q CA 1.250 57.029 55.803 -0.040 0.000 0.840 15 Q CB -0.219 28.496 28.738 -0.038 0.000 0.898 15 Q HN 0.254 nan 8.270 nan 0.000 0.424 16 A N 1.040 123.824 122.820 -0.060 0.000 1.948 16 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 16 A C 2.023 179.561 177.584 -0.077 0.000 1.177 16 A CA 1.400 53.391 52.037 -0.078 0.000 0.636 16 A CB -0.715 18.250 19.000 -0.058 0.000 0.815 16 A HN 0.331 nan 8.150 nan 0.000 0.449 17 I N -0.765 119.774 120.570 -0.051 0.000 2.286 17 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 17 I C 2.704 178.799 176.117 -0.036 0.000 1.104 17 I CA 1.006 62.284 61.300 -0.037 0.000 1.397 17 I CB -0.672 37.315 38.000 -0.022 0.000 1.072 17 I HN 0.396 nan 8.210 nan 0.000 0.417 18 G N 1.006 109.784 108.800 -0.036 0.000 2.418 18 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 18 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 18 G C 1.762 176.638 174.900 -0.040 0.000 1.158 18 G CA 0.401 45.487 45.100 -0.022 0.000 0.771 18 G HN 0.294 nan 8.290 nan 0.000 0.545 19 L N 0.526 121.684 121.223 -0.108 0.000 2.056 19 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 19 L C 3.051 179.751 176.870 -0.283 0.000 1.078 19 L CA 1.517 56.214 54.840 -0.238 0.000 0.749 19 L CB -0.170 41.686 42.059 -0.339 0.000 0.901 19 L HN 0.198 nan 8.230 nan 0.000 0.433 20 S N -0.810 114.782 115.700 -0.179 0.000 2.348 20 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 20 S C 1.880 176.497 174.600 0.029 0.000 1.033 20 S CA 1.506 59.653 58.200 -0.088 0.000 1.010 20 S CB -0.365 62.804 63.200 -0.052 0.000 0.891 20 S HN 0.317 nan 8.310 nan 0.000 0.442 21 V N 1.818 121.751 119.914 0.031 0.000 2.332 21 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 21 V C 2.519 178.698 176.094 0.142 0.000 1.055 21 V CA 2.170 64.512 62.300 0.071 0.000 1.038 21 V CB -1.452 30.399 31.823 0.046 0.000 0.651 21 V HN 0.514 nan 8.190 nan 0.000 0.450 22 T N 0.176 114.831 114.554 0.169 0.000 2.622 22 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 22 T C 1.731 176.716 174.700 0.475 0.000 1.047 22 T CA 1.838 64.119 62.100 0.302 0.000 1.159 22 T CB -0.419 68.616 68.868 0.278 0.000 0.863 22 T HN 0.284 nan 8.240 nan 0.000 0.422 23 F N 0.932 120.941 119.950 0.100 0.000 2.091 23 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 23 F C 2.158 178.046 175.800 0.147 0.000 1.103 23 F CA 0.362 58.412 58.000 0.082 0.000 1.228 23 F CB -1.186 37.829 39.000 0.025 0.000 0.984 23 F HN 0.063 nan 8.300 nan 0.000 0.477 24 L N 0.079 121.488 121.223 0.311 0.000 2.046 24 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 24 L C 2.678 179.649 176.870 0.168 0.000 1.077 24 L CA 2.070 57.028 54.840 0.195 0.000 0.747 24 L CB -1.540 40.597 42.059 0.130 0.000 0.896 24 L HN 0.245 nan 8.230 nan 0.000 0.432 25 S N -2.086 113.722 115.700 0.180 0.000 2.474 25 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 25 S C 1.906 176.530 174.600 0.041 0.000 0.997 25 S CA 0.826 59.076 58.200 0.083 0.000 0.949 25 S CB -0.689 62.541 63.200 0.050 0.000 0.766 25 S HN 0.304 nan 8.310 nan 0.000 0.517 26 F N 1.131 121.099 119.950 0.031 0.000 2.317 26 F HA 0.410 4.937 4.527 -0.000 0.000 0.290 26 F C 2.057 177.859 175.800 0.003 0.000 1.075 26 F CA 0.444 58.444 58.000 0.001 0.000 1.380 26 F CB -0.124 38.851 39.000 -0.042 0.000 1.093 26 F HN 0.124 nan 8.300 nan 0.000 0.524 27 L N -0.767 120.581 121.223 0.208 0.000 2.162 27 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 27 L C 2.175 179.115 176.870 0.116 0.000 1.086 27 L CA 0.643 55.563 54.840 0.133 0.000 0.778 27 L CB -0.630 41.492 42.059 0.105 0.000 0.928 27 L HN 0.137 nan 8.230 nan 0.000 0.446 28 L N 0.131 121.416 121.223 0.103 0.000 1.961 28 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 28 L C 0.085 177.017 176.870 0.104 0.000 1.072 28 L CA 1.623 56.518 54.840 0.091 0.000 0.749 28 L CB -1.993 40.098 42.059 0.054 0.000 0.889 28 L HN 0.182 nan 8.230 nan 0.000 0.432 29 P HA -0.192 nan 4.420 nan 0.000 0.216 29 P C 1.418 178.811 177.300 0.155 0.000 1.153 29 P CA 1.888 65.022 63.100 0.056 0.000 0.858 29 P CB -0.011 31.680 31.700 -0.016 0.000 0.789 30 A N -0.489 122.409 122.820 0.130 0.000 1.929 30 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 30 A C 2.466 180.161 177.584 0.186 0.000 1.176 30 A CA 1.818 53.943 52.037 0.147 0.000 0.628 30 A CB -1.764 17.304 19.000 0.113 0.000 0.816 30 A HN 0.272 nan 8.150 nan 0.000 0.444 31 G N -1.548 107.362 108.800 0.184 0.000 2.422 31 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 31 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 31 G C 1.373 176.437 174.900 0.273 0.000 1.146 31 G CA 1.022 46.240 45.100 0.197 0.000 0.769 31 G HN 0.663 nan 8.290 nan 0.000 0.547 32 W N 1.010 122.353 121.300 0.072 0.000 2.333 32 W HA -0.142 4.518 4.660 -0.000 0.000 0.316 32 W C 2.574 179.157 176.519 0.106 0.000 1.215 32 W CA 2.097 59.468 57.345 0.042 0.000 1.278 32 W CB -0.486 28.940 29.460 -0.057 0.000 1.154 32 W HN 0.036 nan 8.180 nan 0.000 0.486 33 V N 1.141 121.284 119.914 0.381 0.000 2.255 33 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 33 V C 2.387 178.609 176.094 0.213 0.000 1.051 33 V CA 2.152 64.615 62.300 0.273 0.000 1.018 33 V CB -1.221 30.786 31.823 0.306 0.000 0.641 33 V HN 0.258 nan 8.190 nan 0.000 0.445 34 L N -1.346 119.994 121.223 0.195 0.000 2.079 34 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 34 L C 2.478 179.419 176.870 0.119 0.000 1.081 34 L CA 2.144 57.072 54.840 0.146 0.000 0.752 34 L CB -0.648 41.490 42.059 0.131 0.000 0.896 34 L HN 0.446 nan 8.230 nan 0.000 0.433 35 Y N 0.160 120.480 120.300 0.033 0.000 2.224 35 Y HA -0.248 4.302 4.550 -0.000 0.000 0.289 35 Y C 2.335 178.139 175.900 -0.160 0.000 1.146 35 Y CA 1.632 59.719 58.100 -0.021 0.000 1.182 35 Y CB -0.143 38.350 38.460 0.055 0.000 0.983 35 Y HN 0.235 nan 8.280 nan 0.000 0.524 36 H N -0.136 118.783 119.070 -0.252 0.000 2.524 36 H HA 0.060 4.616 4.556 -0.000 0.000 0.280 36 H C 2.049 176.900 175.328 -0.796 0.000 1.018 36 H CA 0.113 55.800 56.048 -0.601 0.000 1.165 36 H CB 0.168 29.402 29.762 -0.880 0.000 1.411 36 H HN 0.403 nan 8.280 nan 0.000 0.569 37 L N 0.635 121.696 121.223 -0.269 0.000 2.043 37 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 37 L C 1.886 178.630 176.870 -0.211 0.000 1.075 37 L CA 1.391 56.158 54.840 -0.122 0.000 0.752 37 L CB -0.141 41.908 42.059 -0.017 0.000 0.891 37 L HN 0.325 nan 8.230 nan 0.000 0.432 38 D N -0.093 120.146 120.400 -0.267 0.000 2.104 38 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 38 D C 1.731 177.890 176.300 -0.235 0.000 0.994 38 D CA 1.376 55.245 54.000 -0.218 0.000 0.830 38 D CB -0.464 40.196 40.800 -0.233 0.000 0.959 38 D HN 0.368 nan 8.370 nan 0.000 0.452 39 N N -0.073 118.393 118.700 -0.391 0.000 2.430 39 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 39 N C 1.290 176.702 175.510 -0.163 0.000 1.032 39 N CA 0.839 53.691 53.050 -0.329 0.000 0.893 39 N CB -0.243 37.979 38.487 -0.441 0.000 0.957 39 N HN 0.382 nan 8.380 nan 0.000 0.442 40 Y N 0.197 120.481 120.300 -0.028 0.000 2.396 40 Y HA 0.263 4.813 4.550 -0.000 0.000 0.292 40 Y C 1.959 177.851 175.900 -0.014 0.000 1.128 40 Y CA -0.019 58.073 58.100 -0.012 0.000 1.194 40 Y CB -0.386 38.069 38.460 -0.008 0.000 1.124 40 Y HN -0.107 nan 8.280 nan 0.000 0.543 41 K N 0.579 121.047 120.400 0.113 0.000 2.032 41 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 41 K C 1.766 178.382 176.600 0.026 0.000 1.048 41 K CA 1.380 57.700 56.287 0.054 0.000 0.927 41 K CB -0.051 32.458 32.500 0.014 0.000 0.712 41 K HN 0.018 nan 8.250 nan 0.000 0.441 42 K N 0.880 121.281 120.400 0.001 0.000 2.442 42 K HA 0.029 4.349 4.320 -0.000 0.000 0.198 42 K C 0.435 177.042 176.600 0.013 0.000 1.044 42 K CA 0.521 56.804 56.287 -0.006 0.000 0.948 42 K CB -0.215 32.268 32.500 -0.028 0.000 0.762 42 K HN 0.107 nan 8.250 nan 0.000 0.472 43 S N 0.000 115.722 115.700 0.036 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.229 58.200 0.048 0.000 1.107 43 S CB 0.000 63.218 63.200 0.029 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517