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 1zei_1_C DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLcGSH LVEALYLVcG ERGFFYTDKA AKGIVEQccT SIcSLYQLEN DATA SEQUENCE YcN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.837 175.800 0.061 0.000 0.967 1 F CA 0.000 58.023 58.000 0.038 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 V N 2.369 122.335 119.914 0.086 0.000 2.392 2 V HA -0.273 3.845 4.120 -0.003 0.000 0.249 2 V C 1.901 178.067 176.094 0.120 0.000 1.059 2 V CA 3.118 65.491 62.300 0.121 0.000 1.051 2 V CB -0.669 31.189 31.823 0.058 0.000 0.658 2 V HN 0.637 nan 8.190 nan 0.000 0.455 3 N N -1.001 117.722 118.700 0.038 0.000 2.104 3 N HA -0.283 4.455 4.740 -0.003 0.000 0.190 3 N C 1.994 177.552 175.510 0.080 0.000 1.024 3 N CA 1.944 55.021 53.050 0.046 0.000 0.853 3 N CB -0.108 38.380 38.487 0.002 0.000 1.008 3 N HN 0.682 nan 8.380 nan 0.000 0.424 4 Q N -0.800 119.061 119.800 0.101 0.000 2.172 4 Q HA -0.145 4.193 4.340 -0.003 0.000 0.200 4 Q C 1.997 178.083 176.000 0.143 0.000 0.964 4 Q CA 0.888 56.755 55.803 0.107 0.000 0.855 4 Q CB -0.086 28.723 28.738 0.118 0.000 0.918 4 Q HN 0.493 nan 8.270 nan 0.000 0.444 5 H N 0.146 119.271 119.070 0.092 0.000 2.293 5 H HA -0.134 4.419 4.556 -0.004 0.000 0.300 5 H C 1.763 177.137 175.328 0.077 0.000 1.082 5 H CA 1.165 57.267 56.048 0.090 0.000 1.308 5 H CB 0.256 30.072 29.762 0.091 0.000 1.375 5 H HN 0.167 nan 8.280 nan 0.000 0.495 6 L N 0.940 122.221 121.223 0.098 0.000 2.013 6 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 6 L C 3.345 180.279 176.870 0.107 0.000 1.073 6 L CA 1.554 56.439 54.840 0.074 0.000 0.753 6 L CB -1.853 40.282 42.059 0.126 0.000 0.890 6 L HN 0.474 nan 8.230 nan 0.000 0.432 7 c N -0.029 118.627 118.600 0.093 0.000 2.429 7 c HA -0.100 4.468 4.570 -0.003 0.000 0.277 7 c C 2.925 177.053 174.090 0.064 0.000 1.262 7 c CA 0.817 57.199 56.329 0.088 0.000 1.733 7 c CB -1.368 41.173 42.510 0.052 0.000 2.010 7 c HN 0.626 nan 8.230 nan 0.000 0.483 8 G N -0.662 108.152 108.800 0.022 0.000 2.422 8 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.218 8 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.218 8 G C 1.929 176.754 174.900 -0.124 0.000 1.146 8 G CA 1.220 46.328 45.100 0.012 0.000 0.769 8 G HN 0.626 nan 8.290 nan 0.000 0.547 9 S N -0.435 115.167 115.700 -0.164 0.000 2.383 9 S HA -0.127 4.341 4.470 -0.003 0.000 0.227 9 S C 2.106 176.584 174.600 -0.204 0.000 1.026 9 S CA 1.307 59.362 58.200 -0.242 0.000 0.981 9 S CB -0.454 62.560 63.200 -0.310 0.000 0.818 9 S HN 0.568 nan 8.310 nan 0.000 0.472 10 H N 0.421 119.425 119.070 -0.110 0.000 2.415 10 H HA 0.178 4.732 4.556 -0.002 0.000 0.297 10 H C 2.128 177.393 175.328 -0.105 0.000 1.048 10 H CA 1.190 57.185 56.048 -0.088 0.000 1.365 10 H CB -0.192 29.536 29.762 -0.057 0.000 1.421 10 H HN 0.363 nan 8.280 nan 0.000 0.533 11 L N 1.147 122.367 121.223 -0.004 0.000 2.131 11 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 11 L C 2.790 179.535 176.870 -0.208 0.000 1.092 11 L CA 0.892 55.687 54.840 -0.074 0.000 0.759 11 L CB -0.286 41.748 42.059 -0.042 0.000 0.903 11 L HN 0.151 nan 8.230 nan 0.000 0.435 12 V N -2.319 117.415 119.914 -0.300 0.000 2.407 12 V HA -0.240 3.878 4.120 -0.003 0.000 0.248 12 V C 2.026 177.999 176.094 -0.202 0.000 1.055 12 V CA 1.809 63.883 62.300 -0.376 0.000 1.049 12 V CB -0.779 30.804 31.823 -0.399 0.000 0.662 12 V HN 0.527 nan 8.190 nan 0.000 0.455 13 E N 1.845 121.966 120.200 -0.131 0.000 2.106 13 E HA -0.048 4.300 4.350 -0.003 0.000 0.192 13 E C 2.405 179.002 176.600 -0.005 0.000 0.984 13 E CA 1.263 57.636 56.400 -0.045 0.000 0.806 13 E CB -0.510 29.164 29.700 -0.044 0.000 0.750 13 E HN 0.701 nan 8.360 nan 0.000 0.458 14 A N 1.722 124.513 122.820 -0.049 0.000 1.902 14 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 14 A C 2.255 179.769 177.584 -0.117 0.000 1.181 14 A CA 1.111 53.116 52.037 -0.054 0.000 0.623 14 A CB -0.693 18.278 19.000 -0.049 0.000 0.818 14 A HN 0.144 nan 8.150 nan 0.000 0.443 15 L N -2.147 118.912 121.223 -0.274 0.000 2.083 15 L HA -0.194 4.144 4.340 -0.003 0.000 0.209 15 L C 2.570 179.224 176.870 -0.360 0.000 1.083 15 L CA 1.704 56.259 54.840 -0.476 0.000 0.752 15 L CB -0.614 40.738 42.059 -1.178 0.000 0.899 15 L HN 0.614 nan 8.230 nan 0.000 0.433 16 Y N 0.767 120.864 120.300 -0.339 0.000 2.128 16 Y HA -0.280 4.268 4.550 -0.004 0.000 0.284 16 Y C 2.286 178.203 175.900 0.027 0.000 1.154 16 Y CA 1.713 59.859 58.100 0.077 0.000 1.149 16 Y CB -0.184 38.344 38.460 0.113 0.000 0.976 16 Y HN 0.004 nan 8.280 nan 0.000 0.505 17 L N -1.428 119.799 121.223 0.007 0.000 2.072 17 L HA -0.158 4.180 4.340 -0.003 0.000 0.205 17 L C 2.337 179.139 176.870 -0.113 0.000 1.079 17 L CA 0.861 55.645 54.840 -0.093 0.000 0.752 17 L CB -0.674 41.382 42.059 -0.004 0.000 0.906 17 L HN 0.088 nan 8.230 nan 0.000 0.436 18 V N -1.038 118.823 119.914 -0.088 0.000 2.515 18 V HA -0.255 3.863 4.120 -0.003 0.000 0.250 18 V C 2.301 178.355 176.094 -0.067 0.000 1.058 18 V CA 1.494 63.743 62.300 -0.086 0.000 1.064 18 V CB -0.195 31.580 31.823 -0.079 0.000 0.675 18 V HN 0.561 nan 8.190 nan 0.000 0.461 19 c N -0.445 118.130 118.600 -0.041 0.000 2.514 19 c HA 0.437 5.005 4.570 -0.003 0.000 0.271 19 c C 1.914 176.003 174.090 -0.002 0.000 1.399 19 c CA -0.017 56.327 56.329 0.025 0.000 1.765 19 c CB -1.338 41.272 42.510 0.168 0.000 1.893 19 c HN 0.789 nan 8.230 nan 0.000 0.531 20 G N 2.124 110.877 108.800 -0.079 0.000 2.582 20 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.288 20 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.288 20 G C 0.696 175.559 174.900 -0.061 0.000 1.247 20 G CA 0.730 45.763 45.100 -0.112 0.000 0.972 20 G HN 0.651 nan 8.290 nan 0.000 0.557 21 E N 0.515 120.691 120.200 -0.039 0.000 2.482 21 E HA 0.136 4.484 4.350 -0.003 0.000 0.196 21 E C 2.253 178.864 176.600 0.018 0.000 1.047 21 E CA 0.656 57.049 56.400 -0.012 0.000 0.869 21 E CB -0.025 29.669 29.700 -0.011 0.000 0.836 21 E HN 0.568 nan 8.360 nan 0.000 0.520 22 R N 1.187 121.703 120.500 0.028 0.000 2.094 22 R HA -0.059 4.279 4.340 -0.003 0.000 0.239 22 R C 1.208 177.561 176.300 0.089 0.000 1.137 22 R CA 1.464 57.595 56.100 0.052 0.000 0.943 22 R CB -0.699 29.633 30.300 0.052 0.000 0.850 22 R HN 0.342 nan 8.270 nan 0.000 0.433 23 G N -0.645 108.239 108.800 0.140 0.000 2.741 23 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.222 23 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.222 23 G C -0.407 174.691 174.900 0.329 0.000 1.364 23 G CA -0.094 45.125 45.100 0.197 0.000 0.866 23 G HN 0.434 nan 8.290 nan 0.000 0.555 24 F N -3.553 116.516 119.950 0.199 0.000 2.741 24 F HA 0.768 5.294 4.527 -0.002 0.000 0.311 24 F C -1.071 174.984 175.800 0.424 0.000 1.149 24 F CA -2.166 55.985 58.000 0.251 0.000 0.930 24 F CB 0.524 39.652 39.000 0.213 0.000 1.312 24 F HN 0.553 nan 8.300 nan 0.000 0.450 25 F N 1.726 121.824 119.950 0.246 0.000 2.375 25 F HA 0.425 4.949 4.527 -0.004 0.000 0.333 25 F C -0.244 175.769 175.800 0.356 0.000 1.104 25 F CA -1.090 57.008 58.000 0.163 0.000 1.149 25 F CB 1.162 40.238 39.000 0.127 0.000 1.190 25 F HN 0.652 nan 8.300 nan 0.000 0.533 26 Y N 1.486 121.932 120.300 0.245 0.000 2.685 26 Y HA 0.153 4.701 4.550 -0.004 0.000 0.284 26 Y C 0.424 176.396 175.900 0.120 0.000 0.944 26 Y CA -0.615 57.634 58.100 0.249 0.000 1.107 26 Y CB -0.035 38.636 38.460 0.353 0.000 1.188 26 Y HN 0.635 nan 8.280 nan 0.000 0.635 27 T N -2.996 111.583 114.554 0.042 0.000 2.729 27 T HA 0.061 4.409 4.350 -0.003 0.000 0.298 27 T C 1.147 175.797 174.700 -0.082 0.000 1.013 27 T CA 0.267 62.358 62.100 -0.014 0.000 0.957 27 T CB 0.652 69.503 68.868 -0.028 0.000 1.130 27 T HN 0.349 nan 8.240 nan 0.000 0.526 28 D N -0.506 119.867 120.400 -0.045 0.000 2.183 28 D HA -0.062 4.576 4.640 -0.003 0.000 0.203 28 D C 1.739 178.005 176.300 -0.057 0.000 0.969 28 D CA 1.072 55.039 54.000 -0.056 0.000 0.842 28 D CB -0.286 40.501 40.800 -0.022 0.000 0.957 28 D HN 0.616 nan 8.370 nan 0.000 0.484 29 K N 0.285 120.671 120.400 -0.023 0.000 2.103 29 K HA 0.149 4.467 4.320 -0.003 0.000 0.204 29 K C 2.227 178.829 176.600 0.004 0.000 1.052 29 K CA 0.995 57.282 56.287 0.001 0.000 0.945 29 K CB -0.061 32.458 32.500 0.032 0.000 0.722 29 K HN 0.167 nan 8.250 nan 0.000 0.443 30 A N 1.135 123.965 122.820 0.018 0.000 1.929 30 A HA 0.066 4.384 4.320 -0.003 0.000 0.216 30 A C 1.245 178.792 177.584 -0.062 0.000 1.176 30 A CA 1.342 53.421 52.037 0.070 0.000 0.628 30 A CB 0.008 19.121 19.000 0.189 0.000 0.816 30 A HN 0.238 nan 8.150 nan 0.000 0.444 31 A N -0.950 121.720 122.820 -0.251 0.000 2.842 31 A HA 0.674 4.992 4.320 -0.003 0.000 0.339 31 A C 0.307 177.664 177.584 -0.379 0.000 1.177 31 A CA -0.327 51.391 52.037 -0.532 0.000 0.797 31 A CB 0.355 18.412 19.000 -1.572 0.000 1.094 31 A HN 0.316 nan 8.150 nan 0.000 0.474 32 K N 0.137 120.417 120.400 -0.199 0.000 2.644 32 K HA 0.032 4.350 4.320 -0.003 0.000 0.156 32 K C 1.720 178.283 176.600 -0.061 0.000 1.957 32 K CA 0.589 56.817 56.287 -0.098 0.000 1.331 32 K CB -0.006 32.455 32.500 -0.064 0.000 2.145 32 K HN 0.559 nan 8.250 nan 0.000 0.574 33 G N 2.130 110.899 108.800 -0.052 0.000 2.421 33 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.216 33 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.216 33 G C 1.451 176.303 174.900 -0.079 0.000 1.171 33 G CA 1.069 46.165 45.100 -0.007 0.000 0.775 33 G HN 0.095 nan 8.290 nan 0.000 0.543 34 I N 0.380 120.791 120.570 -0.265 0.000 2.127 34 I HA -0.183 3.985 4.170 -0.003 0.000 0.241 34 I C 2.746 178.752 176.117 -0.185 0.000 1.075 34 I CA 0.735 61.764 61.300 -0.453 0.000 1.334 34 I CB -0.601 37.097 38.000 -0.503 0.000 1.040 34 I HN 0.016 nan 8.210 nan 0.000 0.405 35 V N 0.759 120.612 119.914 -0.102 0.000 2.427 35 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 35 V C 2.550 178.636 176.094 -0.014 0.000 1.051 35 V CA 2.133 64.418 62.300 -0.025 0.000 1.048 35 V CB -0.651 31.175 31.823 0.006 0.000 0.666 35 V HN 0.496 nan 8.190 nan 0.000 0.456 36 E N -0.161 120.029 120.200 -0.016 0.000 2.077 36 E HA -0.323 4.025 4.350 -0.003 0.000 0.193 36 E C 2.202 178.810 176.600 0.013 0.000 0.989 36 E CA 1.764 58.168 56.400 0.006 0.000 0.800 36 E CB -0.033 29.676 29.700 0.015 0.000 0.746 36 E HN 0.598 nan 8.360 nan 0.000 0.452 37 Q N -0.610 119.198 119.800 0.014 0.000 2.096 37 Q HA -0.001 4.338 4.340 -0.003 0.000 0.197 37 Q C 1.551 177.568 176.000 0.028 0.000 0.964 37 Q CA 1.611 57.437 55.803 0.037 0.000 0.838 37 Q CB 0.043 28.831 28.738 0.083 0.000 0.906 37 Q HN 0.358 nan 8.270 nan 0.000 0.444 38 c N -1.082 117.521 118.600 0.005 0.000 2.906 38 c HA 0.288 4.856 4.570 -0.003 0.000 0.274 38 c C 1.638 175.732 174.090 0.006 0.000 1.257 38 c CA -0.459 55.875 56.329 0.008 0.000 1.695 38 c CB -0.609 41.894 42.510 -0.011 0.000 1.958 38 c HN 0.603 nan 8.230 nan 0.000 0.619 39 c N 1.019 119.624 118.600 0.008 0.000 2.926 39 c HA 0.068 4.636 4.570 -0.003 0.000 0.272 39 c C 2.505 176.601 174.090 0.011 0.000 1.249 39 c CA 0.955 57.291 56.329 0.013 0.000 1.691 39 c CB -1.483 41.041 42.510 0.024 0.000 1.983 39 c HN 0.811 nan 8.230 nan 0.000 0.615 40 T N -2.413 112.148 114.554 0.012 0.000 3.046 40 T HA 0.117 4.465 4.350 -0.003 0.000 0.242 40 T C 0.695 175.400 174.700 0.008 0.000 1.018 40 T CA 0.413 62.519 62.100 0.010 0.000 1.131 40 T CB 0.024 68.900 68.868 0.013 0.000 0.904 40 T HN 0.301 nan 8.240 nan 0.000 0.459 41 S N 0.852 116.559 115.700 0.012 0.000 2.621 41 S HA 0.693 5.161 4.470 -0.003 0.000 0.302 41 S C -0.786 173.821 174.600 0.013 0.000 1.093 41 S CA -0.803 57.405 58.200 0.012 0.000 1.017 41 S CB 1.740 64.951 63.200 0.018 0.000 1.077 41 S HN 0.307 nan 8.310 nan 0.000 0.517 42 I N 1.500 122.076 120.570 0.011 0.000 2.471 42 I HA 0.212 4.381 4.170 -0.003 0.000 0.286 42 I C -0.451 175.683 176.117 0.028 0.000 1.079 42 I CA 0.013 61.320 61.300 0.012 0.000 1.398 42 I CB -0.143 37.860 38.000 0.006 0.000 1.403 42 I HN 0.639 nan 8.210 nan 0.000 0.530 43 c N 6.209 124.831 118.600 0.036 0.000 2.365 43 c HA 0.578 5.146 4.570 -0.003 0.000 0.351 43 c C 0.753 174.885 174.090 0.070 0.000 1.240 43 c CA -0.536 55.830 56.329 0.062 0.000 2.062 43 c CB 0.538 43.093 42.510 0.075 0.000 2.387 43 c HN 0.919 nan 8.230 nan 0.000 0.537 44 S N 2.997 118.754 115.700 0.096 0.000 2.626 44 S HA 0.281 4.749 4.470 -0.003 0.000 0.257 44 S C 1.060 175.730 174.600 0.117 0.000 1.288 44 S CA -0.469 57.807 58.200 0.127 0.000 0.980 44 S CB 0.207 63.534 63.200 0.213 0.000 0.975 44 S HN 0.625 nan 8.310 nan 0.000 0.577 45 L N -0.634 120.639 121.223 0.084 0.000 2.141 45 L HA -0.093 4.245 4.340 -0.003 0.000 0.209 45 L C 2.311 179.151 176.870 -0.049 0.000 1.094 45 L CA 1.325 56.142 54.840 -0.038 0.000 0.763 45 L CB -0.859 41.099 42.059 -0.168 0.000 0.908 45 L HN 0.692 nan 8.230 nan 0.000 0.437 46 Y N -0.015 120.289 120.300 0.007 0.000 2.373 46 Y HA -0.159 4.388 4.550 -0.004 0.000 0.293 46 Y C 2.684 178.584 175.900 0.000 0.000 1.129 46 Y CA 0.552 58.651 58.100 -0.001 0.000 1.226 46 Y CB -0.751 37.706 38.460 -0.006 0.000 1.000 46 Y HN 0.195 nan 8.280 nan 0.000 0.549 47 Q N 0.019 119.934 119.800 0.192 0.000 2.049 47 Q HA -0.085 4.253 4.340 -0.003 0.000 0.198 47 Q C 2.209 178.291 176.000 0.136 0.000 0.971 47 Q CA 1.202 57.079 55.803 0.124 0.000 0.833 47 Q CB -0.299 28.519 28.738 0.134 0.000 0.896 47 Q HN 0.467 nan 8.270 nan 0.000 0.434 48 L N 0.617 121.931 121.223 0.152 0.000 2.127 48 L HA -0.224 4.114 4.340 -0.003 0.000 0.211 48 L C 2.017 178.978 176.870 0.151 0.000 1.089 48 L CA 1.050 56.009 54.840 0.199 0.000 0.757 48 L CB -0.284 41.825 42.059 0.082 0.000 0.899 48 L HN 0.248 nan 8.230 nan 0.000 0.434 49 E N -0.019 120.208 120.200 0.046 0.000 2.333 49 E HA -0.173 4.175 4.350 -0.003 0.000 0.198 49 E C 1.827 178.409 176.600 -0.030 0.000 1.007 49 E CA 0.471 56.875 56.400 0.007 0.000 0.845 49 E CB 0.053 29.740 29.700 -0.022 0.000 0.766 49 E HN 0.404 nan 8.360 nan 0.000 0.507 50 N N -0.316 118.315 118.700 -0.115 0.000 2.289 50 N HA -0.153 4.585 4.740 -0.003 0.000 0.184 50 N C 0.418 175.714 175.510 -0.356 0.000 1.016 50 N CA 0.944 53.822 53.050 -0.286 0.000 0.872 50 N CB -0.054 38.133 38.487 -0.501 0.000 0.973 50 N HN 0.326 nan 8.380 nan 0.000 0.433 51 Y N 0.056 120.367 120.300 0.017 0.000 2.496 51 Y HA 0.175 4.723 4.550 -0.003 0.000 0.313 51 Y C 0.666 176.605 175.900 0.066 0.000 1.184 51 Y CA -0.586 57.535 58.100 0.036 0.000 1.275 51 Y CB -0.213 38.281 38.460 0.056 0.000 1.103 51 Y HN -0.088 nan 8.280 nan 0.000 0.513 52 c N 0.556 119.234 118.600 0.129 0.000 2.398 52 c HA 0.318 4.886 4.570 -0.003 0.000 0.364 52 c C 0.908 175.031 174.090 0.056 0.000 1.219 52 c CA -1.070 55.343 56.329 0.140 0.000 2.312 52 c CB 0.412 42.972 42.510 0.084 0.000 2.428 52 c HN 0.438 nan 8.230 nan 0.000 0.564 53 N N 0.000 118.745 118.700 0.074 0.000 0.000 53 N HA 0.000 4.738 4.740 -0.003 0.000 0.000 53 N CA 0.000 53.031 53.050 -0.031 0.000 0.000 53 N CB 0.000 38.498 38.487 0.017 0.000 0.000 53 N HN 0.000 nan 8.380 nan 0.000 0.000