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 3abm_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.569 177.584 -0.025 0.000 1.274 6 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 6 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 7 P HA 0.470 nan 4.420 nan 0.000 0.271 7 P C -0.481 176.778 177.300 -0.068 0.000 1.218 7 P CA 0.105 63.169 63.100 -0.060 0.000 0.780 7 P CB 0.739 32.382 31.700 -0.095 0.000 0.901 8 D N 0.625 120.995 120.400 -0.050 0.000 2.507 8 D HA 0.021 4.661 4.640 -0.000 0.000 0.280 8 D C 1.027 177.255 176.300 -0.120 0.000 1.219 8 D CA -0.600 53.375 54.000 -0.042 0.000 1.085 8 D CB -0.322 40.488 40.800 0.016 0.000 1.134 8 D HN 0.231 nan 8.370 nan 0.000 0.583 9 F N 0.151 119.935 119.950 -0.276 0.000 2.091 9 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 9 F C 2.326 177.972 175.800 -0.258 0.000 1.103 9 F CA 1.914 59.739 58.000 -0.292 0.000 1.228 9 F CB -0.137 38.615 39.000 -0.413 0.000 0.984 9 F HN 0.283 nan 8.300 nan 0.000 0.477 10 H N -0.590 118.570 119.070 0.151 0.000 2.395 10 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 10 H C 1.832 177.128 175.328 -0.054 0.000 1.070 10 H CA 1.358 57.464 56.048 0.096 0.000 1.356 10 H CB -0.703 29.147 29.762 0.148 0.000 1.401 10 H HN 0.318 nan 8.280 nan 0.000 0.524 11 D N 1.486 121.879 120.400 -0.013 0.000 2.097 11 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 11 D C 2.080 178.255 176.300 -0.207 0.000 0.989 11 D CA 0.923 54.876 54.000 -0.078 0.000 0.827 11 D CB 0.039 40.798 40.800 -0.068 0.000 0.966 11 D HN 0.366 nan 8.370 nan 0.000 0.456 12 K N -0.218 119.937 120.400 -0.409 0.000 1.985 12 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 12 K C 1.818 178.012 176.600 -0.676 0.000 1.047 12 K CA 1.198 57.072 56.287 -0.688 0.000 0.932 12 K CB -0.160 31.603 32.500 -1.229 0.000 0.716 12 K HN 0.259 nan 8.250 nan 0.000 0.439 13 Y N -0.601 119.465 120.300 -0.390 0.000 2.444 13 Y HA 0.256 4.806 4.550 -0.000 0.000 0.249 13 Y C 2.099 177.912 175.900 -0.145 0.000 1.134 13 Y CA -0.183 57.721 58.100 -0.326 0.000 1.261 13 Y CB -0.446 37.699 38.460 -0.524 0.000 1.143 13 Y HN 0.086 nan 8.280 nan 0.000 0.523 14 G N 1.435 110.265 108.800 0.050 0.000 2.574 14 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.220 14 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.220 14 G C 1.659 176.614 174.900 0.092 0.000 1.173 14 G CA 1.742 46.920 45.100 0.130 0.000 0.772 14 G HN 0.296 nan 8.290 nan 0.000 0.585 15 N N 1.099 119.831 118.700 0.052 0.000 2.120 15 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 15 N C 2.501 178.043 175.510 0.054 0.000 1.024 15 N CA 1.413 54.489 53.050 0.044 0.000 0.852 15 N CB -0.587 37.913 38.487 0.022 0.000 1.003 15 N HN 0.354 nan 8.380 nan 0.000 0.424 16 A N 0.605 123.462 122.820 0.062 0.000 1.898 16 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 16 A C 2.539 180.165 177.584 0.070 0.000 1.181 16 A CA 1.152 53.227 52.037 0.062 0.000 0.620 16 A CB -0.780 18.264 19.000 0.072 0.000 0.819 16 A HN 0.088 nan 8.150 nan 0.000 0.442 17 V N -0.144 119.825 119.914 0.092 0.000 2.233 17 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 17 V C 2.490 178.641 176.094 0.094 0.000 1.050 17 V CA 2.088 64.449 62.300 0.103 0.000 1.010 17 V CB -0.856 31.064 31.823 0.161 0.000 0.637 17 V HN 0.580 nan 8.190 nan 0.000 0.444 18 L N 0.655 121.932 121.223 0.090 0.000 2.013 18 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 18 L C 2.428 179.340 176.870 0.070 0.000 1.073 18 L CA 2.617 57.502 54.840 0.075 0.000 0.753 18 L CB -1.102 40.993 42.059 0.061 0.000 0.890 18 L HN 0.271 nan 8.230 nan 0.000 0.432 19 A N -1.845 121.013 122.820 0.064 0.000 1.855 19 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 19 A C 2.355 179.983 177.584 0.074 0.000 1.191 19 A CA 1.989 54.062 52.037 0.059 0.000 0.613 19 A CB -0.968 18.061 19.000 0.048 0.000 0.829 19 A HN 0.527 nan 8.150 nan 0.000 0.442 20 S N -0.251 115.494 115.700 0.076 0.000 2.383 20 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 20 S C 2.057 176.743 174.600 0.144 0.000 1.026 20 S CA 0.990 59.245 58.200 0.092 0.000 0.981 20 S CB -0.652 62.582 63.200 0.057 0.000 0.818 20 S HN 0.759 nan 8.310 nan 0.000 0.472 21 G N 1.681 110.560 108.800 0.131 0.000 2.433 21 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 21 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 21 G C 1.605 176.624 174.900 0.199 0.000 1.186 21 G CA 0.889 46.097 45.100 0.180 0.000 0.779 21 G HN 0.574 nan 8.290 nan 0.000 0.543 22 A N -0.195 122.702 122.820 0.127 0.000 1.940 22 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 22 A C 2.504 180.147 177.584 0.097 0.000 1.176 22 A CA 2.538 54.630 52.037 0.090 0.000 0.631 22 A CB -0.844 18.192 19.000 0.060 0.000 0.814 22 A HN 0.330 nan 8.150 nan 0.000 0.446 23 T N -1.381 113.245 114.554 0.121 0.000 2.809 23 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 23 T C 1.589 176.383 174.700 0.157 0.000 1.039 23 T CA 1.324 63.494 62.100 0.116 0.000 1.141 23 T CB -0.331 68.601 68.868 0.106 0.000 0.869 23 T HN 0.506 nan 8.240 nan 0.000 0.437 24 F N 1.152 121.139 119.950 0.061 0.000 2.134 24 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 24 F C 2.566 178.437 175.800 0.120 0.000 1.097 24 F CA 0.824 58.867 58.000 0.072 0.000 1.264 24 F CB -0.895 38.141 39.000 0.060 0.000 1.001 24 F HN 0.224 nan 8.300 nan 0.000 0.479 25 C N -0.088 119.232 119.300 0.034 0.000 2.413 25 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 25 C C 2.775 177.797 174.990 0.054 0.000 1.228 25 C CA 1.675 60.700 59.018 0.012 0.000 1.731 25 C CB -1.307 26.495 27.740 0.103 0.000 2.042 25 C HN 0.410 nan 8.230 nan 0.000 0.468 26 V N 1.315 121.252 119.914 0.039 0.000 2.427 26 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 26 V C 2.821 178.957 176.094 0.071 0.000 1.051 26 V CA 2.059 64.393 62.300 0.057 0.000 1.048 26 V CB -1.228 30.615 31.823 0.033 0.000 0.666 26 V HN 0.700 nan 8.190 nan 0.000 0.456 27 A N -0.457 122.370 122.820 0.012 0.000 1.877 27 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 27 A C 2.462 180.048 177.584 0.003 0.000 1.186 27 A CA 2.185 54.227 52.037 0.009 0.000 0.620 27 A CB -0.795 18.202 19.000 -0.005 0.000 0.822 27 A HN 0.346 nan 8.150 nan 0.000 0.443 28 V N -1.863 117.969 119.914 -0.137 0.000 2.548 28 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 28 V C 2.068 178.147 176.094 -0.025 0.000 1.055 28 V CA 1.799 63.996 62.300 -0.171 0.000 1.065 28 V CB -0.565 30.951 31.823 -0.513 0.000 0.681 28 V HN 0.739 nan 8.190 nan 0.000 0.462 29 W N -0.478 120.787 121.300 -0.058 0.000 2.409 29 W HA -0.009 4.651 4.660 -0.000 0.000 0.299 29 W C 2.450 178.993 176.519 0.041 0.000 1.203 29 W CA 1.735 59.084 57.345 0.006 0.000 1.298 29 W CB -0.749 28.704 29.460 -0.011 0.000 1.127 29 W HN 0.020 nan 8.180 nan 0.000 0.528 30 V N -0.065 119.994 119.914 0.242 0.000 2.282 30 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 30 V C 1.891 178.067 176.094 0.137 0.000 1.057 30 V CA 2.238 64.631 62.300 0.155 0.000 1.032 30 V CB -1.249 30.642 31.823 0.113 0.000 0.645 30 V HN 0.293 nan 8.190 nan 0.000 0.447 31 Y N -0.219 120.099 120.300 0.030 0.000 2.145 31 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 31 Y C 2.616 178.523 175.900 0.011 0.000 1.145 31 Y CA 2.432 60.537 58.100 0.008 0.000 1.148 31 Y CB -0.149 38.295 38.460 -0.026 0.000 0.981 31 Y HN 0.163 nan 8.280 nan 0.000 0.507 32 M N -0.090 119.494 119.600 -0.026 0.000 2.117 32 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 32 M C 2.151 178.442 176.300 -0.015 0.000 1.065 32 M CA 2.175 57.405 55.300 -0.117 0.000 1.114 32 M CB -0.434 32.068 32.600 -0.163 0.000 1.361 32 M HN 0.458 nan 8.290 nan 0.000 0.408 33 A N -0.446 122.463 122.820 0.149 0.000 1.930 33 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 33 A C 2.023 179.791 177.584 0.306 0.000 1.176 33 A CA 1.948 54.222 52.037 0.395 0.000 0.632 33 A CB -0.846 18.330 19.000 0.293 0.000 0.819 33 A HN 0.693 nan 8.150 nan 0.000 0.445 34 T N -4.996 109.607 114.554 0.083 0.000 2.990 34 T HA 0.104 4.454 4.350 -0.000 0.000 0.250 34 T C 1.362 176.024 174.700 -0.062 0.000 1.041 34 T CA 0.471 62.593 62.100 0.037 0.000 1.010 34 T CB 0.182 69.061 68.868 0.017 0.000 1.003 34 T HN 0.236 nan 8.240 nan 0.000 0.499 35 Q N 0.876 120.534 119.800 -0.237 0.000 2.247 35 Q HA 0.414 4.754 4.340 -0.000 0.000 0.211 35 Q C 1.670 177.473 176.000 -0.328 0.000 0.861 35 Q CA 0.232 55.837 55.803 -0.330 0.000 0.949 35 Q CB 0.701 29.067 28.738 -0.619 0.000 1.115 35 Q HN 0.856 nan 8.270 nan 0.000 0.507 36 I N -4.733 115.666 120.570 -0.285 0.000 4.009 36 I HA 0.493 4.663 4.170 -0.000 0.000 0.331 36 I C 0.667 176.708 176.117 -0.126 0.000 1.462 36 I CA 0.191 61.367 61.300 -0.206 0.000 1.117 36 I CB 0.492 38.359 38.000 -0.221 0.000 1.091 36 I HN 0.060 nan 8.210 nan 0.000 0.410 37 G N 2.685 111.426 108.800 -0.098 0.000 2.182 37 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 37 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 37 G C 0.061 174.888 174.900 -0.122 0.000 1.042 37 G CA 0.068 45.121 45.100 -0.078 0.000 0.775 37 G HN 0.506 nan 8.290 nan 0.000 0.501 38 I N 0.117 120.580 120.570 -0.179 0.000 2.692 38 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 38 I C 0.776 176.669 176.117 -0.374 0.000 1.159 38 I CA -0.130 60.962 61.300 -0.346 0.000 1.423 38 I CB 0.969 38.637 38.000 -0.553 0.000 1.380 38 I HN 0.203 nan 8.210 nan 0.000 0.580 39 E N 5.315 125.298 120.200 -0.362 0.000 2.046 39 E HA 0.104 4.454 4.350 -0.000 0.000 0.279 39 E C -0.318 176.139 176.600 -0.238 0.000 0.989 39 E CA -0.080 56.190 56.400 -0.215 0.000 0.798 39 E CB 0.437 30.060 29.700 -0.128 0.000 1.086 39 E HN 0.371 nan 8.360 nan 0.000 0.399 40 W N 3.188 124.481 121.300 -0.011 0.000 2.863 40 W HA 0.147 4.807 4.660 0.000 0.000 0.258 40 W C 0.444 176.960 176.519 -0.004 0.000 1.298 40 W CA -0.097 57.246 57.345 -0.004 0.000 1.451 40 W CB 0.140 29.599 29.460 -0.001 0.000 1.107 40 W HN 0.606 nan 8.180 nan 0.000 0.641 41 N N 0.677 119.483 118.700 0.178 0.000 2.696 41 N HA -0.142 4.598 4.740 -0.000 0.000 0.256 41 N C -2.320 173.258 175.510 0.114 0.000 1.031 41 N CA 0.466 53.582 53.050 0.109 0.000 0.730 41 N CB -0.640 37.886 38.487 0.065 0.000 0.894 41 N HN -0.002 nan 8.380 nan 0.000 0.544 42 P HA 0.120 nan 4.420 nan 0.000 0.273 42 P C -0.074 177.252 177.300 0.043 0.000 1.250 42 P CA -0.399 62.745 63.100 0.073 0.000 0.793 42 P CB 0.639 32.371 31.700 0.053 0.000 1.011 43 S N 0.735 116.451 115.700 0.026 0.000 2.552 43 S HA 0.072 4.542 4.470 -0.000 0.000 0.289 43 S C -1.403 173.206 174.600 0.014 0.000 1.304 43 S CA -0.863 57.346 58.200 0.016 0.000 1.063 43 S CB -0.356 62.849 63.200 0.008 0.000 0.848 43 S HN 0.251 nan 8.310 nan 0.000 0.499 44 P HA 0.046 nan 4.420 nan 0.000 0.225 44 P C -0.021 177.284 177.300 0.008 0.000 1.156 44 P CA 0.098 63.205 63.100 0.010 0.000 0.787 44 P CB -0.138 31.566 31.700 0.007 0.000 0.802 45 V N 1.031 120.949 119.914 0.006 0.000 2.539 45 V HA 0.120 4.240 4.120 -0.000 0.000 0.300 45 V C 1.864 177.960 176.094 0.004 0.000 1.019 45 V CA 1.763 64.066 62.300 0.004 0.000 1.160 45 V CB -0.980 30.845 31.823 0.002 0.000 0.901 45 V HN 0.562 nan 8.190 nan 0.000 0.481 46 G N 5.044 113.847 108.800 0.005 0.000 2.196 46 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.268 46 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.268 46 G C 0.804 175.707 174.900 0.005 0.000 0.975 46 G CA 0.998 46.100 45.100 0.004 0.000 0.648 46 G HN 0.922 nan 8.290 nan 0.000 0.538 47 R N -1.664 118.840 120.500 0.007 0.000 2.435 47 R HA 0.587 4.927 4.340 -0.000 0.000 0.221 47 R C 0.493 176.801 176.300 0.012 0.000 0.885 47 R CA 0.204 56.309 56.100 0.009 0.000 1.018 47 R CB 0.591 30.896 30.300 0.009 0.000 1.259 47 R HN 0.319 nan 8.270 nan 0.000 0.597 48 V N 2.007 121.929 119.914 0.014 0.000 2.435 48 V HA 0.316 4.436 4.120 -0.000 0.000 0.290 48 V C -0.355 175.751 176.094 0.019 0.000 1.030 48 V CA -0.561 61.749 62.300 0.017 0.000 0.881 48 V CB 1.878 33.712 31.823 0.017 0.000 0.983 48 V HN 0.202 nan 8.190 nan 0.000 0.445 49 T N 7.221 121.788 114.554 0.022 0.000 2.723 49 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 49 T C -2.239 172.481 174.700 0.035 0.000 0.925 49 T CA -0.649 61.467 62.100 0.026 0.000 1.030 49 T CB 0.751 69.633 68.868 0.023 0.000 0.905 49 T HN 0.493 nan 8.240 nan 0.000 0.502 50 P HA 0.268 nan 4.420 nan 0.000 0.268 50 P C -0.320 177.024 177.300 0.074 0.000 1.204 50 P CA -0.342 62.794 63.100 0.061 0.000 0.768 50 P CB 0.597 32.337 31.700 0.067 0.000 0.842 51 K N 1.806 122.263 120.400 0.095 0.000 2.208 51 K HA 0.244 4.564 4.320 -0.000 0.000 0.247 51 K C -0.246 176.444 176.600 0.150 0.000 0.953 51 K CA -0.753 55.590 56.287 0.094 0.000 0.837 51 K CB 1.068 33.614 32.500 0.076 0.000 1.131 51 K HN 0.277 nan 8.250 nan 0.000 0.431 52 E N 3.205 123.458 120.200 0.088 0.000 2.376 52 E HA -0.064 4.286 4.350 -0.000 0.000 0.266 52 E C 0.162 176.807 176.600 0.074 0.000 1.009 52 E CA 0.199 56.613 56.400 0.024 0.000 0.902 52 E CB 0.300 29.968 29.700 -0.053 0.000 0.972 52 E HN 0.729 nan 8.360 nan 0.000 0.439 53 W N 3.764 125.065 121.300 0.002 0.000 2.968 53 W HA 0.121 4.781 4.660 -0.000 0.000 0.253 53 W C 0.684 177.204 176.519 0.001 0.000 1.150 53 W CA -0.291 57.055 57.345 0.001 0.000 1.463 53 W CB -0.098 29.363 29.460 0.002 0.000 0.906 53 W HN 0.279 nan 8.180 nan 0.000 0.650 54 R N 0.000 119.960 120.500 -0.900 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.700 56.100 -0.667 0.000 0.921 54 R CB 0.000 29.629 30.300 -1.118 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535