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 1ea4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK K 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 2.061 122.462 120.400 0.001 0.000 2.382 2 K HA 0.278 4.598 4.320 0.000 0.000 0.286 2 K C -0.758 175.842 176.600 0.001 0.000 1.062 2 K CA -0.194 56.094 56.287 0.001 0.000 1.000 2 K CB 0.485 32.986 32.500 0.001 0.000 0.954 2 K HN 0.309 nan 8.250 nan 0.000 0.470 3 K N 3.091 123.492 120.400 0.001 0.000 2.110 3 K HA 0.344 4.664 4.320 0.000 0.000 0.263 3 K C 0.185 176.785 176.600 -0.001 0.000 0.975 3 K CA -0.559 55.728 56.287 0.000 0.000 0.895 3 K CB 1.321 33.821 32.500 0.000 0.000 1.060 3 K HN 0.439 nan 8.250 nan 0.000 0.448 4 R N 1.617 122.116 120.500 -0.001 0.000 2.720 4 R HA 0.617 4.957 4.340 0.000 0.000 0.272 4 R C -0.268 176.030 176.300 -0.003 0.000 0.991 4 R CA -0.930 55.169 56.100 -0.002 0.000 1.010 4 R CB 1.161 31.460 30.300 -0.002 0.000 1.141 4 R HN 0.664 nan 8.270 nan 0.000 0.494 5 L N -2.110 119.111 121.223 -0.004 0.000 2.612 5 L HA 0.501 4.841 4.340 0.000 0.000 0.256 5 L C -1.198 175.669 176.870 -0.006 0.000 0.949 5 L CA -0.675 54.162 54.840 -0.005 0.000 0.867 5 L CB 2.599 44.654 42.059 -0.005 0.000 1.417 5 L HN 0.391 nan 8.230 nan 0.000 0.414 6 T N 4.462 119.013 114.554 -0.006 0.000 2.795 6 T HA 0.764 5.114 4.350 0.000 0.000 0.282 6 T C -0.068 174.627 174.700 -0.008 0.000 0.980 6 T CA -0.232 61.864 62.100 -0.007 0.000 1.012 6 T CB 1.214 70.078 68.868 -0.006 0.000 0.936 6 T HN 0.730 nan 8.240 nan 0.000 0.457 7 I N -0.446 120.119 120.570 -0.010 0.000 3.239 7 I HA 0.887 5.057 4.170 0.000 0.000 0.314 7 I C -0.720 175.390 176.117 -0.012 0.000 1.126 7 I CA -1.196 60.097 61.300 -0.012 0.000 0.973 7 I CB 2.632 40.623 38.000 -0.015 0.000 1.252 7 I HN 0.605 nan 8.210 nan 0.000 0.463 8 T N 1.166 115.712 114.554 -0.013 0.000 2.886 8 T HA 0.782 5.132 4.350 0.000 0.000 0.292 8 T C -0.794 173.897 174.700 -0.015 0.000 1.012 8 T CA -0.663 61.430 62.100 -0.012 0.000 0.982 8 T CB 1.560 70.421 68.868 -0.011 0.000 1.018 8 T HN 0.629 nan 8.240 nan 0.000 0.451 9 L N 1.365 122.580 121.223 -0.013 0.000 2.393 9 L HA 0.590 4.930 4.340 0.000 0.000 0.260 9 L C 0.169 177.032 176.870 -0.012 0.000 1.002 9 L CA -1.252 53.579 54.840 -0.015 0.000 0.818 9 L CB 2.499 44.548 42.059 -0.016 0.000 1.369 9 L HN 0.650 nan 8.230 nan 0.000 0.412 10 S N 0.514 116.206 115.700 -0.012 0.000 2.562 10 S HA -0.019 4.451 4.470 0.000 0.000 0.281 10 S C 0.911 175.506 174.600 -0.008 0.000 1.333 10 S CA -0.263 57.931 58.200 -0.010 0.000 1.052 10 S CB 1.313 64.508 63.200 -0.010 0.000 0.884 10 S HN 0.705 nan 8.310 nan 0.000 0.506 11 E N 3.255 123.451 120.200 -0.007 0.000 2.136 11 E HA -0.215 4.135 4.350 0.000 0.000 0.202 11 E C 2.108 178.705 176.600 -0.005 0.000 1.019 11 E CA 2.123 58.520 56.400 -0.005 0.000 0.819 11 E CB -0.593 29.104 29.700 -0.004 0.000 0.739 11 E HN 0.622 nan 8.360 nan 0.000 0.458 12 S N -0.762 114.935 115.700 -0.005 0.000 2.392 12 S HA -0.222 4.248 4.470 0.000 0.000 0.225 12 S C 2.134 176.730 174.600 -0.005 0.000 1.041 12 S CA 2.364 60.561 58.200 -0.004 0.000 1.100 12 S CB -0.958 62.240 63.200 -0.004 0.000 1.029 12 S HN 0.170 nan 8.310 nan 0.000 0.424 13 V N 2.392 122.301 119.914 -0.008 0.000 2.252 13 V HA -0.171 3.949 4.120 0.000 0.000 0.249 13 V C 2.598 178.687 176.094 -0.009 0.000 1.056 13 V CA 2.106 64.400 62.300 -0.009 0.000 1.022 13 V CB -1.134 30.680 31.823 -0.014 0.000 0.641 13 V HN 0.609 nan 8.190 nan 0.000 0.445 14 L N 0.400 121.617 121.223 -0.009 0.000 1.963 14 L HA -0.279 4.061 4.340 0.000 0.000 0.220 14 L C 2.394 179.261 176.870 -0.005 0.000 1.076 14 L CA 2.431 57.266 54.840 -0.007 0.000 0.772 14 L CB -0.882 41.173 42.059 -0.007 0.000 0.892 14 L HN 0.409 nan 8.230 nan 0.000 0.435 15 E N -0.363 119.835 120.200 -0.004 0.000 2.048 15 E HA -0.315 4.035 4.350 0.000 0.000 0.202 15 E C 2.084 178.683 176.600 -0.002 0.000 1.021 15 E CA 1.580 57.978 56.400 -0.003 0.000 0.825 15 E CB -0.521 29.177 29.700 -0.002 0.000 0.756 15 E HN 0.656 nan 8.360 nan 0.000 0.454 16 N N 1.363 120.062 118.700 -0.002 0.000 2.036 16 N HA -0.255 4.485 4.740 0.000 0.000 0.199 16 N C 2.004 177.514 175.510 -0.001 0.000 1.036 16 N CA 1.909 54.959 53.050 -0.001 0.000 0.870 16 N CB -0.505 37.982 38.487 -0.001 0.000 1.055 16 N HN 0.180 nan 8.380 nan 0.000 0.436 17 L N 1.496 122.718 121.223 -0.003 0.000 1.976 17 L HA -0.222 4.118 4.340 0.000 0.000 0.223 17 L C 2.511 179.380 176.870 -0.001 0.000 1.081 17 L CA 2.548 57.386 54.840 -0.003 0.000 0.784 17 L CB -1.222 40.834 42.059 -0.006 0.000 0.896 17 L HN 0.359 nan 8.230 nan 0.000 0.438 18 E N -0.630 119.569 120.200 -0.002 0.000 2.108 18 E HA -0.368 3.982 4.350 0.000 0.000 0.203 18 E C 2.245 178.845 176.600 -0.000 0.000 1.022 18 E CA 2.246 58.645 56.400 -0.001 0.000 0.823 18 E CB -0.201 29.498 29.700 -0.002 0.000 0.744 18 E HN 0.545 nan 8.360 nan 0.000 0.456 19 K N -0.044 120.357 120.400 0.000 0.000 1.985 19 K HA -0.181 4.139 4.320 0.000 0.000 0.210 19 K C 2.212 178.813 176.600 0.002 0.000 1.047 19 K CA 1.883 58.171 56.287 0.001 0.000 0.932 19 K CB -0.115 32.386 32.500 0.001 0.000 0.716 19 K HN 0.094 nan 8.250 nan 0.000 0.439 20 M N 0.487 120.088 119.600 0.003 0.000 2.089 20 M HA -0.236 4.244 4.480 0.000 0.000 0.257 20 M C 2.419 178.721 176.300 0.004 0.000 1.071 20 M CA 1.935 57.238 55.300 0.004 0.000 1.096 20 M CB -0.556 32.047 32.600 0.006 0.000 1.330 20 M HN 0.368 nan 8.290 nan 0.000 0.403 21 A N 0.213 123.035 122.820 0.003 0.000 1.865 21 A HA -0.220 4.100 4.320 0.000 0.000 0.217 21 A C 2.174 179.760 177.584 0.003 0.000 1.191 21 A CA 2.081 54.120 52.037 0.003 0.000 0.623 21 A CB -0.861 18.140 19.000 0.002 0.000 0.826 21 A HN 0.457 nan 8.150 nan 0.000 0.444 22 R N -0.300 120.201 120.500 0.002 0.000 2.113 22 R HA -0.210 4.130 4.340 0.000 0.000 0.244 22 R C 2.174 178.475 176.300 0.002 0.000 1.142 22 R CA 2.073 58.175 56.100 0.002 0.000 0.953 22 R CB -0.306 29.994 30.300 0.001 0.000 0.860 22 R HN 0.733 nan 8.270 nan 0.000 0.438 23 E N -0.392 119.809 120.200 0.003 0.000 2.072 23 E HA -0.182 4.168 4.350 0.000 0.000 0.191 23 E C 1.670 178.272 176.600 0.003 0.000 0.985 23 E CA 1.309 57.711 56.400 0.003 0.000 0.801 23 E CB -0.009 29.694 29.700 0.004 0.000 0.750 23 E HN 0.407 nan 8.360 nan 0.000 0.452 24 M N -0.285 119.318 119.600 0.004 0.000 2.505 24 M HA 0.138 4.618 4.480 0.000 0.000 0.230 24 M C 0.735 177.037 176.300 0.004 0.000 1.153 24 M CA 0.210 55.512 55.300 0.004 0.000 0.997 24 M CB 0.736 33.340 32.600 0.006 0.000 1.606 24 M HN 0.183 nan 8.290 nan 0.000 0.481 25 G N 1.939 110.740 108.800 0.003 0.000 2.283 25 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 25 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 25 G C -0.211 174.691 174.900 0.003 0.000 1.029 25 G CA 0.173 45.275 45.100 0.003 0.000 0.840 25 G HN 0.451 nan 8.290 nan 0.000 0.505 26 L N 0.139 121.364 121.223 0.003 0.000 2.322 26 L HA 0.684 5.024 4.340 0.000 0.000 0.269 26 L C 1.207 178.078 176.870 0.002 0.000 1.012 26 L CA -0.524 54.318 54.840 0.003 0.000 0.815 26 L CB 1.889 43.951 42.059 0.004 0.000 1.295 26 L HN 0.387 nan 8.230 nan 0.000 0.438 27 S N 0.169 115.870 115.700 0.002 0.000 2.632 27 S HA 0.233 4.703 4.470 0.000 0.000 0.267 27 S C 0.718 175.318 174.600 0.001 0.000 1.276 27 S CA -0.598 57.603 58.200 0.001 0.000 0.998 27 S CB 1.398 64.599 63.200 0.001 0.000 0.953 27 S HN 0.607 nan 8.310 nan 0.000 0.547 28 K N 0.723 121.123 120.400 -0.000 0.000 2.097 28 K HA -0.080 4.240 4.320 0.000 0.000 0.206 28 K C 2.412 179.011 176.600 -0.001 0.000 1.049 28 K CA 1.669 57.955 56.287 -0.001 0.000 0.933 28 K CB -0.412 32.086 32.500 -0.003 0.000 0.717 28 K HN 0.615 nan 8.250 nan 0.000 0.442 29 S N 0.795 116.495 115.700 -0.001 0.000 2.368 29 S HA -0.156 4.314 4.470 0.000 0.000 0.225 29 S C 2.105 176.705 174.600 0.001 0.000 1.030 29 S CA 1.210 59.410 58.200 -0.001 0.000 0.999 29 S CB -0.243 62.957 63.200 -0.000 0.000 0.844 29 S HN 0.436 nan 8.310 nan 0.000 0.459 30 A N 1.957 124.778 122.820 0.002 0.000 1.858 30 A HA -0.144 4.176 4.320 0.000 0.000 0.216 30 A C 2.133 179.721 177.584 0.006 0.000 1.190 30 A CA 2.028 54.068 52.037 0.004 0.000 0.617 30 A CB -0.805 18.198 19.000 0.004 0.000 0.827 30 A HN 0.415 nan 8.150 nan 0.000 0.443 31 M N 0.360 119.963 119.600 0.005 0.000 2.089 31 M HA -0.179 4.301 4.480 0.000 0.000 0.257 31 M C 1.845 178.150 176.300 0.007 0.000 1.071 31 M CA 1.713 57.017 55.300 0.006 0.000 1.096 31 M CB -0.870 31.733 32.600 0.004 0.000 1.330 31 M HN 0.437 nan 8.290 nan 0.000 0.403 32 I N -1.191 119.380 120.570 0.002 0.000 2.142 32 I HA -0.326 3.844 4.170 0.000 0.000 0.240 32 I C 2.542 178.663 176.117 0.006 0.000 1.078 32 I CA 1.596 62.895 61.300 -0.001 0.000 1.343 32 I CB -0.823 37.173 38.000 -0.007 0.000 1.046 32 I HN 0.490 nan 8.210 nan 0.000 0.405 33 S N 0.780 116.484 115.700 0.007 0.000 2.369 33 S HA -0.219 4.251 4.470 0.000 0.000 0.225 33 S C 2.106 176.718 174.600 0.021 0.000 1.043 33 S CA 2.234 60.441 58.200 0.012 0.000 1.074 33 S CB -0.596 62.610 63.200 0.010 0.000 0.962 33 S HN 0.233 nan 8.310 nan 0.000 0.433 34 V N 2.693 122.618 119.914 0.019 0.000 2.219 34 V HA -0.222 3.898 4.120 0.000 0.000 0.248 34 V C 3.040 179.157 176.094 0.038 0.000 1.053 34 V CA 2.175 64.490 62.300 0.025 0.000 1.009 34 V CB -1.720 30.115 31.823 0.020 0.000 0.636 34 V HN 0.710 nan 8.190 nan 0.000 0.445 35 A N -0.436 122.406 122.820 0.037 0.000 1.917 35 A HA -0.221 4.099 4.320 0.000 0.000 0.219 35 A C 2.241 179.881 177.584 0.093 0.000 1.182 35 A CA 2.228 54.299 52.037 0.058 0.000 0.633 35 A CB -0.636 18.384 19.000 0.034 0.000 0.819 35 A HN 0.514 nan 8.150 nan 0.000 0.448 36 L N -0.986 120.274 121.223 0.062 0.000 1.976 36 L HA -0.245 4.095 4.340 0.000 0.000 0.209 36 L C 2.722 179.663 176.870 0.118 0.000 1.071 36 L CA 2.079 56.968 54.840 0.081 0.000 0.746 36 L CB -0.865 41.216 42.059 0.038 0.000 0.890 36 L HN 0.511 nan 8.230 nan 0.000 0.432 37 E N 0.116 120.360 120.200 0.073 0.000 2.033 37 E HA -0.297 4.053 4.350 0.000 0.000 0.199 37 E C 1.856 178.492 176.600 0.061 0.000 1.011 37 E CA 1.891 58.325 56.400 0.058 0.000 0.815 37 E CB -0.319 29.402 29.700 0.035 0.000 0.755 37 E HN 0.442 nan 8.360 nan 0.000 0.451 38 N N -0.013 118.724 118.700 0.061 0.000 2.018 38 N HA -0.287 4.453 4.740 0.000 0.000 0.196 38 N C 1.885 177.425 175.510 0.050 0.000 1.043 38 N CA 1.556 54.634 53.050 0.047 0.000 0.856 38 N CB -0.307 38.211 38.487 0.051 0.000 1.042 38 N HN 0.205 nan 8.380 nan 0.000 0.423 39 Y N 0.991 121.291 120.300 -0.000 0.000 2.228 39 Y HA -0.156 4.394 4.550 -0.000 0.000 0.285 39 Y C 0.905 176.805 175.900 -0.000 0.000 1.178 39 Y CA 1.269 59.369 58.100 -0.000 0.000 1.202 39 Y CB -0.111 38.349 38.460 -0.000 0.000 0.974 39 Y HN -0.079 nan 8.280 nan 0.000 0.527 40 K N 2.692 123.100 120.400 0.014 0.000 3.271 40 K HA -0.001 4.319 4.320 0.000 0.000 0.281 40 K C -0.583 175.918 176.600 -0.165 0.000 1.000 40 K CA 0.541 56.779 56.287 -0.082 0.000 1.087 40 K CB -1.310 31.205 32.500 0.026 0.000 1.214 40 K HN 0.589 nan 8.250 nan 0.000 0.313 41 K N 0.000 120.213 120.400 -0.311 0.000 0.000 41 K HA 0.000 4.320 4.320 0.000 0.000 0.000 41 K CA 0.000 56.138 56.287 -0.248 0.000 0.000 41 K CB 0.000 32.418 32.500 -0.137 0.000 0.000 41 K HN 0.000 nan 8.250 nan 0.000 0.000