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 1r0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE DATA SEQUENCE EVE 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 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 K N 2.027 122.510 120.400 0.138 0.000 2.144 2 K HA 0.498 4.821 4.320 0.004 0.000 0.270 2 K C -0.449 176.247 176.600 0.160 0.000 1.005 2 K CA -0.504 55.840 56.287 0.094 0.000 0.932 2 K CB 1.189 33.711 32.500 0.037 0.000 1.021 2 K HN 0.560 nan 8.250 nan 0.000 0.462 3 K N 1.707 122.132 120.400 0.041 0.000 2.258 3 K HA 0.171 4.493 4.320 0.004 0.000 0.264 3 K C -0.536 176.071 176.600 0.012 0.000 1.007 3 K CA -0.011 56.317 56.287 0.068 0.000 0.941 3 K CB 0.339 32.823 32.500 -0.027 0.000 0.966 3 K HN 0.348 nan 8.250 nan 0.000 0.480 4 Y N -0.401 119.899 120.300 -0.000 0.000 2.477 4 Y HA 0.235 4.786 4.550 0.003 0.000 0.347 4 Y C -0.119 175.842 175.900 0.102 0.000 0.981 4 Y CA -0.674 57.380 58.100 -0.077 0.000 1.033 4 Y CB 2.448 40.569 38.460 -0.565 0.000 1.245 4 Y HN 0.434 nan 8.280 nan 0.000 0.455 5 T N 1.348 116.012 114.554 0.183 0.000 2.807 5 T HA 0.182 4.534 4.350 0.004 0.000 0.279 5 T C -0.822 173.777 174.700 -0.168 0.000 0.993 5 T CA -0.562 61.586 62.100 0.081 0.000 0.970 5 T CB 1.003 69.854 68.868 -0.027 0.000 0.950 5 T HN 0.802 nan 8.240 nan 0.000 0.441 6 C N 4.861 123.843 119.300 -0.531 0.000 2.663 6 C HA 0.194 4.657 4.460 0.004 0.000 0.398 6 C C 2.147 176.894 174.990 -0.405 0.000 1.356 6 C CA 0.165 58.542 59.018 -1.068 0.000 1.629 6 C CB -1.661 25.610 27.740 -0.782 0.000 2.402 6 C HN 1.062 nan 8.230 nan 0.000 0.598 7 T N 2.426 116.792 114.554 -0.313 0.000 3.160 7 T HA -0.023 4.329 4.350 0.004 0.000 0.257 7 T C 1.232 175.868 174.700 -0.107 0.000 1.147 7 T CA 0.787 62.800 62.100 -0.145 0.000 1.064 7 T CB -0.074 68.743 68.868 -0.084 0.000 0.949 7 T HN 0.581 nan 8.240 nan 0.000 0.526 8 V N 0.642 120.478 119.914 -0.130 0.000 2.575 8 V HA 0.060 4.182 4.120 0.004 0.000 0.242 8 V C 2.658 178.717 176.094 -0.059 0.000 1.045 8 V CA 1.157 63.410 62.300 -0.078 0.000 1.065 8 V CB 0.445 32.227 31.823 -0.069 0.000 0.717 8 V HN 0.920 nan 8.190 nan 0.000 0.467 9 C N -1.829 117.432 119.300 -0.066 0.000 3.730 9 C HA 0.651 5.113 4.460 0.004 0.000 0.397 9 C C 1.861 176.855 174.990 0.006 0.000 1.468 9 C CA 0.380 59.386 59.018 -0.020 0.000 1.931 9 C CB 0.509 28.247 27.740 -0.003 0.000 2.773 9 C HN 0.826 nan 8.230 nan 0.000 0.692 10 G N 0.214 109.006 108.800 -0.014 0.000 2.194 10 G HA2 -0.271 3.691 3.960 0.004 0.000 0.236 10 G HA3 -0.271 3.691 3.960 0.004 0.000 0.236 10 G C -0.028 174.907 174.900 0.059 0.000 0.987 10 G CA 0.249 45.351 45.100 0.003 0.000 0.635 10 G HN 1.174 nan 8.290 nan 0.000 0.520 11 Y N 2.057 122.362 120.300 0.009 0.000 2.987 11 Y HA 0.241 4.794 4.550 0.004 0.000 0.339 11 Y C 0.597 176.600 175.900 0.172 0.000 1.272 11 Y CA 0.440 58.607 58.100 0.112 0.000 1.562 11 Y CB 0.261 38.831 38.460 0.183 0.000 1.253 11 Y HN 0.205 nan 8.280 nan 0.000 0.604 12 I N 8.705 128.963 120.570 -0.520 0.000 2.354 12 I HA 0.026 4.199 4.170 0.004 0.000 0.286 12 I C -0.842 174.940 176.117 -0.558 0.000 1.007 12 I CA -0.801 60.300 61.300 -0.331 0.000 1.167 12 I CB 0.620 38.503 38.000 -0.195 0.000 1.320 12 I HN 0.634 nan 8.210 nan 0.000 0.458 13 Y N 7.850 128.040 120.300 -0.183 0.000 2.436 13 Y HA 0.162 4.715 4.550 0.004 0.000 0.336 13 Y C 0.139 176.059 175.900 0.033 0.000 1.049 13 Y CA 0.080 58.210 58.100 0.050 0.000 1.294 13 Y CB 0.339 38.994 38.460 0.325 0.000 1.179 13 Y HN 0.505 nan 8.280 nan 0.000 0.520 14 N N 8.632 126.928 118.700 -0.673 0.000 2.446 14 N HA 0.326 5.068 4.740 0.004 0.000 0.265 14 N C -2.295 172.769 175.510 -0.743 0.000 0.975 14 N CA -2.579 50.167 53.050 -0.506 0.000 0.928 14 N CB 1.959 40.284 38.487 -0.270 0.000 1.160 14 N HN 0.322 nan 8.380 nan 0.000 0.495 15 P HA -0.138 nan 4.420 nan 0.000 0.215 15 P C 0.672 177.862 177.300 -0.184 0.000 1.157 15 P CA 1.343 64.273 63.100 -0.284 0.000 0.874 15 P CB 0.389 32.079 31.700 -0.016 0.000 0.790 16 E N -0.951 119.167 120.200 -0.136 0.000 2.267 16 E HA -0.185 4.167 4.350 0.004 0.000 0.197 16 E C 0.904 177.459 176.600 -0.076 0.000 0.998 16 E CA 1.095 57.447 56.400 -0.079 0.000 0.830 16 E CB -0.326 29.338 29.700 -0.061 0.000 0.751 16 E HN 0.337 nan 8.360 nan 0.000 0.491 17 D N -1.229 119.099 120.400 -0.119 0.000 2.379 17 D HA 0.116 4.758 4.640 0.004 0.000 0.218 17 D C 0.971 177.247 176.300 -0.041 0.000 1.006 17 D CA 0.931 54.889 54.000 -0.071 0.000 0.893 17 D CB 0.375 41.132 40.800 -0.073 0.000 1.019 17 D HN 0.197 nan 8.370 nan 0.000 0.503 18 G N 0.943 109.677 108.800 -0.111 0.000 2.601 18 G HA2 -0.266 3.696 3.960 0.004 0.000 0.261 18 G HA3 -0.266 3.696 3.960 0.004 0.000 0.261 18 G C -0.388 174.646 174.900 0.224 0.000 1.289 18 G CA 0.193 45.335 45.100 0.071 0.000 0.920 18 G HN 0.272 nan 8.290 nan 0.000 0.571 19 D N 0.430 120.991 120.400 0.269 0.000 2.772 19 D HA 0.434 5.077 4.640 0.004 0.000 0.326 19 D C -0.700 175.715 176.300 0.192 0.000 1.207 19 D CA -0.895 53.288 54.000 0.305 0.000 0.777 19 D CB 0.626 41.720 40.800 0.489 0.000 1.169 19 D HN 0.078 nan 8.370 nan 0.000 0.506 20 P HA -0.155 nan 4.420 nan 0.000 0.217 20 P C 0.805 178.159 177.300 0.089 0.000 1.151 20 P CA 1.039 64.191 63.100 0.087 0.000 0.849 20 P CB 0.471 32.211 31.700 0.067 0.000 0.787 21 D N -0.939 119.524 120.400 0.105 0.000 2.264 21 D HA -0.072 4.571 4.640 0.004 0.000 0.208 21 D C 1.183 177.537 176.300 0.091 0.000 0.966 21 D CA 0.844 54.895 54.000 0.085 0.000 0.864 21 D CB -0.474 40.374 40.800 0.080 0.000 0.933 21 D HN 0.272 nan 8.370 nan 0.000 0.499 22 N N -0.492 118.290 118.700 0.137 0.000 2.238 22 N HA 0.155 4.898 4.740 0.004 0.000 0.222 22 N C 1.003 176.597 175.510 0.141 0.000 1.133 22 N CA 0.436 53.579 53.050 0.155 0.000 0.854 22 N CB 1.692 40.326 38.487 0.246 0.000 1.041 22 N HN 0.147 nan 8.380 nan 0.000 0.510 23 G N 0.288 109.142 108.800 0.090 0.000 2.157 23 G HA2 -0.247 3.716 3.960 0.004 0.000 0.239 23 G HA3 -0.247 3.716 3.960 0.004 0.000 0.239 23 G C -0.105 174.799 174.900 0.006 0.000 0.982 23 G CA -0.212 44.914 45.100 0.044 0.000 0.650 23 G HN 0.181 nan 8.290 nan 0.000 0.527 24 V N 2.276 122.193 119.914 0.005 0.000 2.304 24 V HA 0.362 4.484 4.120 0.004 0.000 0.269 24 V C 0.258 176.358 176.094 0.011 0.000 1.036 24 V CA -1.206 61.057 62.300 -0.062 0.000 0.840 24 V CB 0.847 32.547 31.823 -0.204 0.000 1.036 24 V HN 0.347 nan 8.190 nan 0.000 0.466 25 N N 6.193 124.892 118.700 -0.001 0.000 2.444 25 N HA 0.290 5.032 4.740 0.004 0.000 0.255 25 N C -2.506 173.017 175.510 0.022 0.000 1.255 25 N CA -1.584 51.474 53.050 0.014 0.000 0.933 25 N CB 0.135 38.623 38.487 0.002 0.000 1.143 25 N HN 0.294 nan 8.380 nan 0.000 0.453 26 P HA 0.062 nan 4.420 nan 0.000 0.265 26 P C 0.767 178.069 177.300 0.003 0.000 1.187 26 P CA 0.762 63.865 63.100 0.005 0.000 0.766 26 P CB 0.330 32.030 31.700 0.000 0.000 0.820 27 G N 0.870 109.670 108.800 -0.000 0.000 2.175 27 G HA2 -0.192 3.770 3.960 0.004 0.000 0.244 27 G HA3 -0.192 3.770 3.960 0.004 0.000 0.244 27 G C 0.158 175.069 174.900 0.019 0.000 0.982 27 G CA -0.063 45.040 45.100 0.005 0.000 0.641 27 G HN 0.614 nan 8.290 nan 0.000 0.527 28 T N 1.617 116.195 114.554 0.041 0.000 2.743 28 T HA 0.463 4.816 4.350 0.004 0.000 0.293 28 T C -0.106 174.653 174.700 0.099 0.000 0.945 28 T CA -0.169 61.952 62.100 0.035 0.000 1.030 28 T CB 1.481 70.343 68.868 -0.009 0.000 0.912 28 T HN 0.235 nan 8.240 nan 0.000 0.483 29 D N 1.443 121.866 120.400 0.037 0.000 2.455 29 D HA 0.054 4.696 4.640 0.004 0.000 0.241 29 D C 0.784 177.058 176.300 -0.043 0.000 1.138 29 D CA -0.345 53.689 54.000 0.056 0.000 0.877 29 D CB 0.369 41.179 40.800 0.015 0.000 1.187 29 D HN 0.410 nan 8.370 nan 0.000 0.451 30 F N 3.485 123.305 119.950 -0.216 0.000 2.120 30 F HA -0.250 4.278 4.527 0.003 0.000 0.300 30 F C 2.172 177.661 175.800 -0.519 0.000 1.095 30 F CA 1.965 59.593 58.000 -0.620 0.000 1.249 30 F CB -0.024 38.275 39.000 -1.169 0.000 0.995 30 F HN 0.451 nan 8.300 nan 0.000 0.480 31 K N -0.447 119.791 120.400 -0.271 0.000 2.209 31 K HA -0.149 4.174 4.320 0.004 0.000 0.204 31 K C 1.245 177.681 176.600 -0.273 0.000 1.048 31 K CA 2.094 58.239 56.287 -0.237 0.000 0.940 31 K CB -0.559 31.899 32.500 -0.070 0.000 0.729 31 K HN 0.183 nan 8.250 nan 0.000 0.451 32 D N 0.569 120.812 120.400 -0.261 0.000 2.350 32 D HA 0.103 4.745 4.640 0.004 0.000 0.213 32 D C 0.310 176.421 176.300 -0.314 0.000 1.031 32 D CA 0.092 53.956 54.000 -0.227 0.000 0.861 32 D CB 0.062 40.774 40.800 -0.147 0.000 0.926 32 D HN 0.269 nan 8.370 nan 0.000 0.520 33 I N 2.720 122.983 120.570 -0.511 0.000 2.683 33 I HA -0.015 4.158 4.170 0.004 0.000 0.286 33 I C -1.947 173.906 176.117 -0.439 0.000 1.175 33 I CA -1.399 59.529 61.300 -0.620 0.000 1.429 33 I CB 0.070 37.389 38.000 -1.135 0.000 1.371 33 I HN -0.349 nan 8.210 nan 0.000 0.569 34 P HA -0.113 nan 4.420 nan 0.000 0.263 34 P C -0.181 177.035 177.300 -0.140 0.000 1.168 34 P CA 0.358 63.360 63.100 -0.164 0.000 0.759 34 P CB 0.344 31.991 31.700 -0.088 0.000 0.782 35 D N 1.452 121.786 120.400 -0.109 0.000 2.352 35 D HA -0.074 4.568 4.640 0.004 0.000 0.232 35 D C 0.798 177.086 176.300 -0.021 0.000 1.055 35 D CA 0.743 54.695 54.000 -0.081 0.000 0.891 35 D CB -0.166 40.592 40.800 -0.070 0.000 0.897 35 D HN 0.484 nan 8.370 nan 0.000 0.529 36 D N -1.472 118.931 120.400 0.004 0.000 2.398 36 D HA -0.073 4.570 4.640 0.004 0.000 0.210 36 D C 0.488 176.818 176.300 0.050 0.000 1.094 36 D CA -0.612 53.398 54.000 0.017 0.000 0.839 36 D CB -0.699 40.103 40.800 0.004 0.000 0.963 36 D HN 0.103 nan 8.370 nan 0.000 0.506 37 W N 2.686 123.900 121.300 -0.144 0.000 2.210 37 W HA 0.333 4.995 4.660 0.003 0.000 0.330 37 W C -0.226 176.221 176.519 -0.119 0.000 1.334 37 W CA -0.469 56.784 57.345 -0.154 0.000 1.227 37 W CB 0.857 30.169 29.460 -0.247 0.000 1.178 37 W HN -0.118 nan 8.180 nan 0.000 0.560 38 V N 5.333 124.779 119.914 -0.780 0.000 2.604 38 V HA 0.351 4.474 4.120 0.004 0.000 0.305 38 V C 0.123 175.505 176.094 -1.188 0.000 1.043 38 V CA -1.931 59.936 62.300 -0.722 0.000 0.888 38 V CB 0.305 31.915 31.823 -0.355 0.000 0.995 38 V HN 0.833 nan 8.190 nan 0.000 0.429 39 C N 8.583 127.410 119.300 -0.788 0.000 1.986 39 C HA 0.068 4.530 4.460 0.004 0.000 0.404 39 C C 0.211 174.860 174.990 -0.567 0.000 1.551 39 C CA 0.530 59.232 59.018 -0.527 0.000 1.457 39 C CB -0.113 27.626 27.740 -0.000 0.000 2.639 39 C HN 0.954 nan 8.230 nan 0.000 0.590 40 P HA -0.144 nan 4.420 nan 0.000 0.216 40 P C 1.715 178.854 177.300 -0.269 0.000 1.150 40 P CA 1.350 64.213 63.100 -0.395 0.000 0.837 40 P CB -0.110 31.399 31.700 -0.318 0.000 0.786 41 L N 0.349 121.403 121.223 -0.281 0.000 2.068 41 L HA -0.058 4.285 4.340 0.004 0.000 0.204 41 L C 2.289 179.108 176.870 -0.086 0.000 1.076 41 L CA 2.551 57.326 54.840 -0.109 0.000 0.753 41 L CB -0.847 41.207 42.059 -0.008 0.000 0.910 41 L HN 0.145 nan 8.230 nan 0.000 0.439 42 C N -2.714 116.527 119.300 -0.098 0.000 3.188 42 C HA 0.559 5.022 4.460 0.004 0.000 0.315 42 C C 1.685 176.624 174.990 -0.086 0.000 1.285 42 C CA 0.251 59.226 59.018 -0.071 0.000 1.729 42 C CB -0.081 27.631 27.740 -0.048 0.000 2.257 42 C HN 0.700 nan 8.230 nan 0.000 0.645 43 G N 1.334 110.057 108.800 -0.130 0.000 2.157 43 G HA2 -0.143 3.820 3.960 0.004 0.000 0.248 43 G HA3 -0.143 3.820 3.960 0.004 0.000 0.248 43 G C 0.111 174.949 174.900 -0.103 0.000 0.979 43 G CA 0.730 45.745 45.100 -0.141 0.000 0.650 43 G HN 1.716 nan 8.290 nan 0.000 0.529 44 V N -0.850 119.031 119.914 -0.055 0.000 3.336 44 V HA 0.906 5.029 4.120 0.004 0.000 0.304 44 V C 1.126 177.254 176.094 0.057 0.000 1.073 44 V CA 0.185 62.488 62.300 0.005 0.000 1.074 44 V CB 1.309 33.145 31.823 0.022 0.000 1.161 44 V HN 1.270 nan 8.190 nan 0.000 0.460 45 G N -0.037 108.830 108.800 0.111 0.000 2.488 45 G HA2 0.386 4.348 3.960 0.004 0.000 0.318 45 G HA3 0.386 4.348 3.960 0.004 0.000 0.318 45 G C 0.279 175.383 174.900 0.340 0.000 1.188 45 G CA -0.662 44.521 45.100 0.140 0.000 0.944 45 G HN 0.888 nan 8.290 nan 0.000 0.495 46 K N -0.095 120.477 120.400 0.287 0.000 2.127 46 K HA -0.184 4.139 4.320 0.004 0.000 0.208 46 K C 2.103 179.011 176.600 0.512 0.000 1.047 46 K CA 1.805 58.330 56.287 0.397 0.000 0.927 46 K CB 0.011 32.543 32.500 0.054 0.000 0.716 46 K HN 0.703 nan 8.250 nan 0.000 0.450 47 D N 0.637 121.221 120.400 0.306 0.000 2.311 47 D HA -0.207 4.436 4.640 0.004 0.000 0.212 47 D C 1.154 177.605 176.300 0.252 0.000 0.972 47 D CA 1.133 55.280 54.000 0.245 0.000 0.887 47 D CB -0.037 40.850 40.800 0.145 0.000 0.915 47 D HN 0.177 nan 8.370 nan 0.000 0.497 48 Q N -0.707 119.272 119.800 0.298 0.000 2.360 48 Q HA 0.141 4.484 4.340 0.004 0.000 0.202 48 Q C -0.299 175.791 176.000 0.149 0.000 0.915 48 Q CA -0.097 55.810 55.803 0.174 0.000 0.943 48 Q CB 0.004 28.786 28.738 0.072 0.000 1.064 48 Q HN 0.304 nan 8.270 nan 0.000 0.511 49 F N 1.975 122.047 119.950 0.204 0.000 2.385 49 F HA 0.194 4.722 4.527 0.003 0.000 0.336 49 F C 0.731 176.618 175.800 0.145 0.000 1.100 49 F CA -0.947 57.157 58.000 0.173 0.000 1.116 49 F CB 1.055 40.154 39.000 0.165 0.000 1.166 49 F HN -0.067 nan 8.300 nan 0.000 0.511 50 E N 1.634 121.951 120.200 0.194 0.000 2.248 50 E HA 0.289 4.641 4.350 0.004 0.000 0.267 50 E C -0.995 175.516 176.600 -0.149 0.000 0.877 50 E CA -0.973 55.474 56.400 0.078 0.000 0.759 50 E CB 1.715 31.421 29.700 0.010 0.000 1.182 50 E HN 0.652 nan 8.360 nan 0.000 0.418 51 E N 2.253 122.217 120.200 -0.394 0.000 2.502 51 E HA -0.016 4.336 4.350 0.004 0.000 0.261 51 E C -0.846 175.497 176.600 -0.430 0.000 0.974 51 E CA -0.129 55.754 56.400 -0.863 0.000 0.936 51 E CB 0.792 30.164 29.700 -0.547 0.000 0.926 51 E HN 0.388 nan 8.360 nan 0.000 0.459 52 V N 5.365 125.030 119.914 -0.416 0.000 2.334 52 V HA 0.150 4.272 4.120 0.004 0.000 0.267 52 V C -0.084 175.909 176.094 -0.168 0.000 1.040 52 V CA -0.195 61.977 62.300 -0.214 0.000 0.866 52 V CB 0.983 32.711 31.823 -0.159 0.000 1.019 52 V HN 0.725 nan 8.190 nan 0.000 0.468 53 E N 0.000 120.127 120.200 -0.122 0.000 0.000 53 E HA 0.000 4.352 4.350 0.004 0.000 0.000 53 E CA 0.000 56.350 56.400 -0.084 0.000 0.000 53 E CB 0.000 29.660 29.700 -0.067 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000