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_B 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 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.012 58.000 0.020 0.000 1.383 1 F CB 0.000 39.012 39.000 0.020 0.000 1.145 2 V N 2.399 122.034 119.914 -0.466 0.000 2.125 2 V HA 0.336 4.456 4.120 0.001 0.000 0.263 2 V C 0.727 176.856 176.094 0.057 0.000 1.365 2 V CA -0.344 61.870 62.300 -0.143 0.000 1.276 2 V CB -0.174 31.520 31.823 -0.216 0.000 1.350 2 V HN 0.761 nan 8.190 nan 0.000 0.487 3 N N 1.631 120.452 118.700 0.202 0.000 2.106 3 N HA -0.137 4.604 4.740 0.001 0.000 0.188 3 N C 1.727 177.325 175.510 0.146 0.000 1.029 3 N CA 1.390 54.579 53.050 0.232 0.000 0.848 3 N CB -0.003 38.593 38.487 0.182 0.000 1.007 3 N HN 0.644 nan 8.380 nan 0.000 0.423 4 Q N 0.333 120.205 119.800 0.121 0.000 2.061 4 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 4 Q C 1.987 178.052 176.000 0.109 0.000 0.984 4 Q CA 1.266 57.130 55.803 0.102 0.000 0.846 4 Q CB -0.329 28.467 28.738 0.097 0.000 0.902 4 Q HN 0.568 nan 8.270 nan 0.000 0.421 5 H N -0.245 118.852 119.070 0.044 0.000 2.389 5 H HA -0.105 4.452 4.556 0.001 0.000 0.299 5 H C 1.839 177.194 175.328 0.045 0.000 1.081 5 H CA 0.977 57.044 56.048 0.033 0.000 1.345 5 H CB 0.414 30.173 29.762 -0.005 0.000 1.393 5 H HN 0.135 nan 8.280 nan 0.000 0.520 6 L N 0.284 121.572 121.223 0.108 0.000 2.156 6 L HA -0.122 4.219 4.340 0.001 0.000 0.208 6 L C 3.137 180.089 176.870 0.135 0.000 1.095 6 L CA 0.972 55.880 54.840 0.115 0.000 0.770 6 L CB -1.433 40.741 42.059 0.193 0.000 0.914 6 L HN 0.390 nan 8.230 nan 0.000 0.439 7 c N -0.451 118.206 118.600 0.095 0.000 2.450 7 c HA 0.055 4.626 4.570 0.001 0.000 0.279 7 c C 2.806 176.931 174.090 0.058 0.000 1.335 7 c CA 0.607 56.987 56.329 0.084 0.000 1.749 7 c CB -1.259 41.283 42.510 0.054 0.000 1.963 7 c HN 0.599 nan 8.230 nan 0.000 0.501 8 G N 0.234 109.031 108.800 -0.005 0.000 2.448 8 G HA2 -0.136 3.825 3.960 0.001 0.000 0.218 8 G HA3 -0.136 3.825 3.960 0.001 0.000 0.218 8 G C 1.866 176.655 174.900 -0.185 0.000 1.135 8 G CA 1.243 46.319 45.100 -0.039 0.000 0.784 8 G HN 0.689 nan 8.290 nan 0.000 0.543 9 S N -0.055 115.506 115.700 -0.232 0.000 2.368 9 S HA -0.116 4.354 4.470 0.001 0.000 0.224 9 S C 2.015 176.448 174.600 -0.280 0.000 1.029 9 S CA 1.179 59.193 58.200 -0.311 0.000 0.988 9 S CB -0.737 62.247 63.200 -0.360 0.000 0.838 9 S HN 0.523 nan 8.310 nan 0.000 0.462 10 H N 1.299 120.292 119.070 -0.129 0.000 2.389 10 H HA 0.141 4.698 4.556 0.001 0.000 0.299 10 H C 2.184 177.445 175.328 -0.112 0.000 1.081 10 H CA 1.453 57.444 56.048 -0.095 0.000 1.345 10 H CB -0.231 29.495 29.762 -0.059 0.000 1.393 10 H HN 0.357 nan 8.280 nan 0.000 0.520 11 L N 0.252 121.476 121.223 0.001 0.000 2.131 11 L HA -0.144 4.196 4.340 0.001 0.000 0.210 11 L C 2.575 179.329 176.870 -0.192 0.000 1.092 11 L CA 0.534 55.329 54.840 -0.074 0.000 0.759 11 L CB -0.177 41.855 42.059 -0.044 0.000 0.903 11 L HN 0.072 nan 8.230 nan 0.000 0.435 12 V N -0.443 119.299 119.914 -0.286 0.000 2.453 12 V HA -0.227 3.894 4.120 0.001 0.000 0.247 12 V C 2.423 178.396 176.094 -0.201 0.000 1.048 12 V CA 1.649 63.736 62.300 -0.355 0.000 1.049 12 V CB -0.153 31.424 31.823 -0.411 0.000 0.672 12 V HN 0.400 nan 8.190 nan 0.000 0.457 13 E N 0.746 120.860 120.200 -0.143 0.000 2.107 13 E HA -0.109 4.242 4.350 0.001 0.000 0.191 13 E C 2.112 178.714 176.600 0.004 0.000 0.982 13 E CA 1.498 57.867 56.400 -0.051 0.000 0.809 13 E CB -0.376 29.275 29.700 -0.082 0.000 0.756 13 E HN 0.503 nan 8.360 nan 0.000 0.459 14 A N 0.351 123.142 122.820 -0.047 0.000 1.898 14 A HA -0.074 4.247 4.320 0.001 0.000 0.216 14 A C 2.280 179.808 177.584 -0.093 0.000 1.181 14 A CA 1.142 53.155 52.037 -0.039 0.000 0.620 14 A CB -0.645 18.332 19.000 -0.038 0.000 0.819 14 A HN 0.333 nan 8.150 nan 0.000 0.442 15 L N -1.920 119.172 121.223 -0.219 0.000 2.093 15 L HA -0.182 4.159 4.340 0.001 0.000 0.208 15 L C 2.570 179.289 176.870 -0.251 0.000 1.085 15 L CA 1.591 56.195 54.840 -0.394 0.000 0.755 15 L CB -0.547 40.900 42.059 -1.019 0.000 0.904 15 L HN 0.620 nan 8.230 nan 0.000 0.435 16 Y N 0.706 120.884 120.300 -0.204 0.000 2.145 16 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 16 Y C 2.273 178.202 175.900 0.048 0.000 1.145 16 Y CA 1.551 59.718 58.100 0.112 0.000 1.148 16 Y CB -0.238 38.278 38.460 0.093 0.000 0.981 16 Y HN -0.001 nan 8.280 nan 0.000 0.507 17 L N -1.356 119.863 121.223 -0.006 0.000 2.056 17 L HA -0.182 4.159 4.340 0.001 0.000 0.207 17 L C 2.344 179.142 176.870 -0.120 0.000 1.078 17 L CA 1.130 55.898 54.840 -0.120 0.000 0.749 17 L CB -0.685 41.374 42.059 -0.001 0.000 0.901 17 L HN 0.108 nan 8.230 nan 0.000 0.433 18 V N -1.263 118.601 119.914 -0.083 0.000 2.488 18 V HA -0.227 3.894 4.120 0.001 0.000 0.246 18 V C 2.394 178.457 176.094 -0.052 0.000 1.046 18 V CA 1.403 63.658 62.300 -0.074 0.000 1.053 18 V CB 0.032 31.814 31.823 -0.068 0.000 0.679 18 V HN 0.540 nan 8.190 nan 0.000 0.458 19 c N -0.369 118.218 118.600 -0.022 0.000 2.467 19 c HA 0.339 4.910 4.570 0.001 0.000 0.279 19 c C 2.124 176.221 174.090 0.012 0.000 1.347 19 c CA 0.158 56.516 56.329 0.048 0.000 1.748 19 c CB -1.240 41.376 42.510 0.177 0.000 1.977 19 c HN 0.783 nan 8.230 nan 0.000 0.501 20 G N 0.757 109.515 108.800 -0.070 0.000 2.651 20 G HA2 -0.436 3.525 3.960 0.001 0.000 0.315 20 G HA3 -0.436 3.525 3.960 0.001 0.000 0.315 20 G C 0.905 175.772 174.900 -0.054 0.000 1.258 20 G CA 0.864 45.891 45.100 -0.122 0.000 1.002 20 G HN 0.458 nan 8.290 nan 0.000 0.551 21 E N 0.485 120.668 120.200 -0.029 0.000 2.204 21 E HA -0.061 4.289 4.350 0.001 0.000 0.194 21 E C 2.737 179.352 176.600 0.024 0.000 0.989 21 E CA 1.073 57.469 56.400 -0.006 0.000 0.824 21 E CB -0.031 29.665 29.700 -0.007 0.000 0.756 21 E HN 0.528 nan 8.360 nan 0.000 0.477 22 R N 0.020 120.548 120.500 0.046 0.000 2.120 22 R HA 0.005 4.346 4.340 0.001 0.000 0.234 22 R C 1.334 177.702 176.300 0.113 0.000 1.123 22 R CA 0.581 56.728 56.100 0.079 0.000 0.975 22 R CB -0.432 29.921 30.300 0.088 0.000 0.866 22 R HN 0.255 nan 8.270 nan 0.000 0.446 23 G N 0.297 109.180 108.800 0.139 0.000 2.697 23 G HA2 -0.238 3.722 3.960 0.001 0.000 0.240 23 G HA3 -0.238 3.722 3.960 0.001 0.000 0.240 23 G C -0.227 174.870 174.900 0.328 0.000 1.346 23 G CA 0.030 45.220 45.100 0.150 0.000 0.887 23 G HN 0.390 nan 8.290 nan 0.000 0.569 24 F N -4.279 115.745 119.950 0.123 0.000 2.858 24 F HA 0.770 5.297 4.527 0.000 0.000 0.319 24 F C -1.370 174.551 175.800 0.201 0.000 1.166 24 F CA -2.060 56.075 58.000 0.224 0.000 0.899 24 F CB 0.703 39.827 39.000 0.206 0.000 1.332 24 F HN 0.655 nan 8.300 nan 0.000 0.461 25 F N 1.269 121.383 119.950 0.273 0.000 2.507 25 F HA 0.516 5.044 4.527 0.002 0.000 0.325 25 F C -1.234 174.780 175.800 0.357 0.000 1.116 25 F CA -0.845 57.254 58.000 0.165 0.000 0.930 25 F CB 2.000 41.079 39.000 0.131 0.000 1.146 25 F HN 0.577 nan 8.300 nan 0.000 0.447 26 Y N 3.449 123.938 120.300 0.314 0.000 2.837 26 Y HA 0.297 4.848 4.550 0.002 0.000 0.356 26 Y C -0.042 175.962 175.900 0.173 0.000 1.035 26 Y CA -0.865 57.401 58.100 0.277 0.000 1.165 26 Y CB 0.457 39.098 38.460 0.303 0.000 1.147 26 Y HN 0.553 nan 8.280 nan 0.000 0.628 27 T N -0.831 113.728 114.554 0.009 0.000 2.806 27 T HA 0.165 4.516 4.350 0.001 0.000 0.290 27 T C 0.671 175.261 174.700 -0.184 0.000 0.966 27 T CA -0.535 61.554 62.100 -0.018 0.000 1.060 27 T CB 1.224 70.126 68.868 0.057 0.000 0.927 27 T HN 0.503 nan 8.240 nan 0.000 0.485 28 D N 0.964 121.302 120.400 -0.103 0.000 2.354 28 D HA -0.047 4.594 4.640 0.001 0.000 0.216 28 D C 1.669 177.917 176.300 -0.087 0.000 0.970 28 D CA 0.864 54.799 54.000 -0.108 0.000 0.905 28 D CB 0.147 40.948 40.800 0.000 0.000 0.903 28 D HN 0.505 nan 8.370 nan 0.000 0.508 29 K N -0.614 119.748 120.400 -0.063 0.000 2.353 29 K HA 0.320 4.641 4.320 0.001 0.000 0.195 29 K C 1.020 177.591 176.600 -0.049 0.000 1.031 29 K CA 0.169 56.431 56.287 -0.041 0.000 1.079 29 K CB 0.491 32.983 32.500 -0.013 0.000 0.857 29 K HN 0.001 nan 8.250 nan 0.000 0.535 30 A N -0.606 122.166 122.820 -0.080 0.000 2.343 30 A HA 0.452 4.772 4.320 0.001 0.000 0.223 30 A C 1.556 179.044 177.584 -0.160 0.000 1.214 30 A CA 0.472 52.470 52.037 -0.065 0.000 0.900 30 A CB 0.145 19.138 19.000 -0.012 0.000 0.942 30 A HN 0.181 nan 8.150 nan 0.000 0.507 31 A N -0.229 122.401 122.820 -0.315 0.000 2.275 31 A HA 0.224 4.544 4.320 0.001 0.000 0.212 31 A C 1.707 179.146 177.584 -0.241 0.000 1.201 31 A CA 0.925 52.666 52.037 -0.494 0.000 0.843 31 A CB -0.259 18.119 19.000 -1.037 0.000 0.873 31 A HN 0.413 nan 8.150 nan 0.000 0.492 32 K N -0.058 120.261 120.400 -0.135 0.000 2.116 32 K HA -0.010 4.310 4.320 0.001 0.000 0.203 32 K C 1.977 178.553 176.600 -0.040 0.000 1.052 32 K CA 1.225 57.474 56.287 -0.064 0.000 0.952 32 K CB -0.375 32.106 32.500 -0.032 0.000 0.729 32 K HN 0.336 nan 8.250 nan 0.000 0.446 33 G N 1.597 110.386 108.800 -0.018 0.000 2.453 33 G HA2 -0.276 3.685 3.960 0.001 0.000 0.215 33 G HA3 -0.276 3.685 3.960 0.001 0.000 0.215 33 G C 1.469 176.370 174.900 0.002 0.000 1.201 33 G CA 0.915 46.050 45.100 0.058 0.000 0.784 33 G HN 0.382 nan 8.290 nan 0.000 0.545 34 I N 0.396 120.804 120.570 -0.270 0.000 2.493 34 I HA -0.109 4.062 4.170 0.001 0.000 0.254 34 I C 2.541 178.545 176.117 -0.188 0.000 1.160 34 I CA 0.641 61.643 61.300 -0.497 0.000 1.445 34 I CB 0.114 37.469 38.000 -1.075 0.000 1.086 34 I HN 0.066 nan 8.210 nan 0.000 0.433 35 V N 0.749 120.600 119.914 -0.106 0.000 2.453 35 V HA -0.221 3.900 4.120 0.001 0.000 0.247 35 V C 2.262 178.352 176.094 -0.006 0.000 1.048 35 V CA 1.787 64.070 62.300 -0.028 0.000 1.049 35 V CB -0.547 31.275 31.823 -0.002 0.000 0.672 35 V HN 0.423 nan 8.190 nan 0.000 0.457 36 E N -0.323 119.874 120.200 -0.004 0.000 2.077 36 E HA -0.288 4.063 4.350 0.001 0.000 0.193 36 E C 2.255 178.871 176.600 0.027 0.000 0.989 36 E CA 1.522 57.932 56.400 0.017 0.000 0.800 36 E CB -0.043 29.670 29.700 0.021 0.000 0.746 36 E HN 0.653 nan 8.360 nan 0.000 0.452 37 Q N -0.113 119.710 119.800 0.039 0.000 1.994 37 Q HA -0.129 4.212 4.340 0.001 0.000 0.198 37 Q C 1.755 177.779 176.000 0.041 0.000 0.976 37 Q CA 1.579 57.416 55.803 0.057 0.000 0.828 37 Q CB 0.025 28.831 28.738 0.113 0.000 0.894 37 Q HN 0.305 nan 8.270 nan 0.000 0.432 38 c N -0.002 118.613 118.600 0.025 0.000 2.697 38 c HA 0.215 4.786 4.570 0.001 0.000 0.267 38 c C 1.734 175.828 174.090 0.008 0.000 1.278 38 c CA -0.539 55.801 56.329 0.019 0.000 1.708 38 c CB -0.887 41.626 42.510 0.005 0.000 1.860 38 c HN 0.622 nan 8.230 nan 0.000 0.589 39 c N 0.611 119.217 118.600 0.010 0.000 2.906 39 c HA 0.113 4.683 4.570 0.001 0.000 0.274 39 c C 2.163 176.261 174.090 0.013 0.000 1.257 39 c CA 0.496 56.832 56.329 0.011 0.000 1.695 39 c CB -1.752 40.770 42.510 0.022 0.000 1.958 39 c HN 0.773 nan 8.230 nan 0.000 0.619 40 T N -2.298 112.265 114.554 0.015 0.000 3.084 40 T HA 0.276 4.626 4.350 0.001 0.000 0.270 40 T C 0.227 174.934 174.700 0.012 0.000 1.008 40 T CA 0.379 62.487 62.100 0.014 0.000 0.900 40 T CB -0.011 68.867 68.868 0.016 0.000 1.084 40 T HN 0.472 nan 8.240 nan 0.000 0.538 41 S N 0.412 116.121 115.700 0.014 0.000 2.565 41 S HA 0.568 5.038 4.470 0.001 0.000 0.274 41 S C -1.216 173.393 174.600 0.016 0.000 1.144 41 S CA -1.171 57.038 58.200 0.015 0.000 0.849 41 S CB 0.500 63.713 63.200 0.022 0.000 1.103 41 S HN 0.292 nan 8.310 nan 0.000 0.455 42 I N 2.003 122.581 120.570 0.014 0.000 2.421 42 I HA 0.182 4.352 4.170 0.001 0.000 0.291 42 I C 0.209 176.343 176.117 0.029 0.000 1.089 42 I CA -0.419 60.889 61.300 0.013 0.000 1.354 42 I CB -0.098 37.906 38.000 0.007 0.000 1.413 42 I HN 0.615 nan 8.210 nan 0.000 0.513 43 c N 5.694 124.315 118.600 0.036 0.000 2.632 43 c HA 0.181 4.751 4.570 0.001 0.000 0.415 43 c C 1.296 175.418 174.090 0.053 0.000 1.332 43 c CA -0.567 55.796 56.329 0.057 0.000 1.874 43 c CB -0.241 42.314 42.510 0.075 0.000 2.596 43 c HN 0.887 nan 8.230 nan 0.000 0.590 44 S N 3.832 119.580 115.700 0.078 0.000 2.617 44 S HA 0.210 4.681 4.470 0.001 0.000 0.259 44 S C 0.997 175.616 174.600 0.032 0.000 1.301 44 S CA -0.501 57.748 58.200 0.083 0.000 0.984 44 S CB 0.380 63.693 63.200 0.188 0.000 0.954 44 S HN 0.530 nan 8.310 nan 0.000 0.572 45 L N 0.231 121.407 121.223 -0.078 0.000 2.217 45 L HA 0.027 4.367 4.340 0.001 0.000 0.211 45 L C 2.213 178.948 176.870 -0.226 0.000 1.107 45 L CA 1.536 56.266 54.840 -0.182 0.000 0.783 45 L CB -2.027 39.835 42.059 -0.328 0.000 0.919 45 L HN 0.767 nan 8.230 nan 0.000 0.442 46 Y N 0.111 120.421 120.300 0.017 0.000 2.274 46 Y HA -0.230 4.321 4.550 0.001 0.000 0.290 46 Y C 2.780 178.690 175.900 0.016 0.000 1.145 46 Y CA 1.020 59.127 58.100 0.012 0.000 1.203 46 Y CB -0.530 37.933 38.460 0.005 0.000 0.984 46 Y HN 0.255 nan 8.280 nan 0.000 0.533 47 Q N -0.057 119.845 119.800 0.169 0.000 2.079 47 Q HA -0.151 4.190 4.340 0.001 0.000 0.200 47 Q C 2.241 178.329 176.000 0.145 0.000 0.974 47 Q CA 1.347 57.225 55.803 0.126 0.000 0.840 47 Q CB -0.273 28.542 28.738 0.129 0.000 0.898 47 Q HN 0.504 nan 8.270 nan 0.000 0.430 48 L N 0.366 121.673 121.223 0.140 0.000 2.042 48 L HA -0.223 4.117 4.340 0.001 0.000 0.210 48 L C 2.328 179.299 176.870 0.167 0.000 1.076 48 L CA 1.263 56.213 54.840 0.183 0.000 0.749 48 L CB -0.369 41.725 42.059 0.059 0.000 0.893 48 L HN 0.320 nan 8.230 nan 0.000 0.432 49 E N 0.234 120.475 120.200 0.068 0.000 2.333 49 E HA -0.215 4.136 4.350 0.001 0.000 0.198 49 E C 1.588 178.217 176.600 0.048 0.000 1.007 49 E CA 0.650 57.083 56.400 0.056 0.000 0.845 49 E CB 0.130 29.849 29.700 0.032 0.000 0.766 49 E HN 0.429 nan 8.360 nan 0.000 0.507 50 N N -0.287 118.401 118.700 -0.020 0.000 2.519 50 N HA -0.151 4.590 4.740 0.001 0.000 0.186 50 N C 0.129 175.490 175.510 -0.248 0.000 1.062 50 N CA 0.886 53.833 53.050 -0.172 0.000 0.910 50 N CB -0.025 38.243 38.487 -0.365 0.000 0.958 50 N HN 0.373 nan 8.380 nan 0.000 0.445 51 Y N -0.746 119.583 120.300 0.049 0.000 2.555 51 Y HA 0.277 4.827 4.550 0.001 0.000 0.259 51 Y C 0.721 176.695 175.900 0.124 0.000 1.179 51 Y CA -0.784 57.360 58.100 0.073 0.000 1.230 51 Y CB 0.016 38.513 38.460 0.062 0.000 1.146 51 Y HN -0.106 nan 8.280 nan 0.000 0.526 52 c N 0.553 119.286 118.600 0.223 0.000 2.422 52 c HA 0.229 4.800 4.570 0.001 0.000 0.364 52 c C 1.031 175.257 174.090 0.226 0.000 1.251 52 c CA -0.849 55.623 56.329 0.238 0.000 2.441 52 c CB 0.178 42.785 42.510 0.161 0.000 2.393 52 c HN 0.441 nan 8.230 nan 0.000 0.606 53 N N 0.000 118.856 118.700 0.260 0.000 0.000 53 N HA 0.000 4.741 4.740 0.001 0.000 0.000 53 N CA 0.000 53.187 53.050 0.228 0.000 0.000 53 N CB 0.000 38.647 38.487 0.267 0.000 0.000 53 N HN 0.000 nan 8.380 nan 0.000 0.000