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 1f4m_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKQEKTILNM ARFIRSQALT ILEKANELDA DEIADIAESI HDHADEIYRS DATA SEQUENCE ALAR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.869 68.868 0.001 0.000 0.612 3 K N 1.019 121.420 120.400 0.001 0.000 2.020 3 K HA -0.118 4.203 4.320 0.001 0.000 0.212 3 K C 2.116 178.717 176.600 0.003 0.000 1.050 3 K CA 1.954 58.242 56.287 0.001 0.000 0.929 3 K CB -0.136 32.363 32.500 -0.001 0.000 0.714 3 K HN 0.464 nan 8.250 nan 0.000 0.443 4 Q N 0.789 120.592 119.800 0.004 0.000 2.170 4 Q HA -0.164 4.176 4.340 0.001 0.000 0.203 4 Q C 1.986 177.992 176.000 0.010 0.000 0.976 4 Q CA 1.297 57.104 55.803 0.007 0.000 0.858 4 Q CB -0.026 28.715 28.738 0.005 0.000 0.907 4 Q HN 0.425 nan 8.270 nan 0.000 0.433 5 E N 0.977 121.182 120.200 0.009 0.000 2.077 5 E HA -0.177 4.174 4.350 0.001 0.000 0.193 5 E C 1.846 178.457 176.600 0.019 0.000 0.989 5 E CA 0.978 57.385 56.400 0.011 0.000 0.800 5 E CB 0.016 29.720 29.700 0.006 0.000 0.746 5 E HN 0.252 nan 8.360 nan 0.000 0.452 6 K N 0.205 120.615 120.400 0.017 0.000 2.103 6 K HA -0.026 4.294 4.320 0.001 0.000 0.204 6 K C 2.317 178.933 176.600 0.028 0.000 1.052 6 K CA 1.224 57.525 56.287 0.024 0.000 0.945 6 K CB -0.077 32.432 32.500 0.015 0.000 0.722 6 K HN -0.010 nan 8.250 nan 0.000 0.443 7 T N 1.920 116.485 114.554 0.019 0.000 2.684 7 T HA -0.144 4.207 4.350 0.001 0.000 0.267 7 T C 1.855 176.576 174.700 0.035 0.000 1.036 7 T CA 1.328 63.439 62.100 0.018 0.000 1.148 7 T CB -0.230 68.645 68.868 0.011 0.000 0.863 7 T HN 0.132 nan 8.240 nan 0.000 0.436 8 I N 0.337 120.929 120.570 0.037 0.000 2.208 8 I HA -0.159 4.012 4.170 0.001 0.000 0.245 8 I C 2.312 178.477 176.117 0.081 0.000 1.097 8 I CA 0.987 62.317 61.300 0.049 0.000 1.363 8 I CB -0.347 37.675 38.000 0.036 0.000 1.051 8 I HN 0.177 nan 8.210 nan 0.000 0.413 9 L N 0.993 122.267 121.223 0.085 0.000 2.044 9 L HA -0.157 4.184 4.340 0.001 0.000 0.205 9 L C 2.190 179.174 176.870 0.190 0.000 1.075 9 L CA 1.889 56.816 54.840 0.145 0.000 0.747 9 L CB -0.743 41.379 42.059 0.104 0.000 0.903 9 L HN 0.190 nan 8.230 nan 0.000 0.435 10 N N -0.759 118.009 118.700 0.114 0.000 2.080 10 N HA -0.149 4.592 4.740 0.001 0.000 0.189 10 N C 1.800 177.364 175.510 0.090 0.000 1.036 10 N CA 1.705 54.806 53.050 0.085 0.000 0.846 10 N CB -0.394 38.111 38.487 0.030 0.000 1.015 10 N HN 0.273 nan 8.380 nan 0.000 0.423 11 M N 0.929 120.577 119.600 0.081 0.000 2.108 11 M HA -0.069 4.411 4.480 0.001 0.000 0.261 11 M C 2.193 178.567 176.300 0.124 0.000 1.066 11 M CA 1.204 56.568 55.300 0.108 0.000 1.107 11 M CB -1.219 31.426 32.600 0.074 0.000 1.356 11 M HN 0.139 nan 8.290 nan 0.000 0.406 12 A N 0.049 122.930 122.820 0.102 0.000 1.877 12 A HA -0.201 4.120 4.320 0.001 0.000 0.216 12 A C 2.377 179.954 177.584 -0.012 0.000 1.186 12 A CA 1.939 54.026 52.037 0.083 0.000 0.620 12 A CB -0.796 18.294 19.000 0.151 0.000 0.822 12 A HN 0.484 nan 8.150 nan 0.000 0.443 13 R N -1.841 118.604 120.500 -0.092 0.000 2.096 13 R HA -0.127 4.213 4.340 0.001 0.000 0.235 13 R C 1.941 178.141 176.300 -0.167 0.000 1.127 13 R CA 1.719 57.564 56.100 -0.425 0.000 0.968 13 R CB -0.373 29.576 30.300 -0.585 0.000 0.861 13 R HN 0.550 nan 8.270 nan 0.000 0.440 14 F N 0.650 120.511 119.950 -0.147 0.000 2.325 14 F HA -0.004 4.523 4.527 0.001 0.000 0.299 14 F C 1.794 177.554 175.800 -0.068 0.000 1.090 14 F CA 0.826 58.771 58.000 -0.092 0.000 1.392 14 F CB 0.149 39.117 39.000 -0.054 0.000 1.053 14 F HN -0.027 nan 8.300 nan 0.000 0.521 15 I N -0.155 120.371 120.570 -0.073 0.000 2.439 15 I HA -0.241 3.929 4.170 0.001 0.000 0.251 15 I C 2.376 178.388 176.117 -0.176 0.000 1.139 15 I CA 0.855 62.082 61.300 -0.122 0.000 1.438 15 I CB -0.422 37.568 38.000 -0.016 0.000 1.085 15 I HN 0.074 nan 8.210 nan 0.000 0.427 16 R N 0.785 121.171 120.500 -0.190 0.000 2.094 16 R HA -0.199 4.141 4.340 0.001 0.000 0.239 16 R C 2.648 178.874 176.300 -0.122 0.000 1.137 16 R CA 2.154 58.138 56.100 -0.193 0.000 0.943 16 R CB -0.643 29.473 30.300 -0.306 0.000 0.850 16 R HN 0.464 nan 8.270 nan 0.000 0.433 17 S N 0.873 116.438 115.700 -0.224 0.000 2.353 17 S HA -0.257 4.214 4.470 0.001 0.000 0.222 17 S C 2.015 176.458 174.600 -0.260 0.000 1.035 17 S CA 1.315 59.378 58.200 -0.229 0.000 1.025 17 S CB -0.414 62.600 63.200 -0.311 0.000 0.902 17 S HN 0.360 nan 8.310 nan 0.000 0.440 18 Q N 1.300 120.843 119.800 -0.428 0.000 2.077 18 Q HA -0.101 4.240 4.340 0.001 0.000 0.206 18 Q C 2.692 178.604 176.000 -0.147 0.000 0.989 18 Q CA 1.685 57.299 55.803 -0.315 0.000 0.853 18 Q CB -0.684 27.847 28.738 -0.344 0.000 0.907 18 Q HN 0.807 nan 8.270 nan 0.000 0.418 19 A N 0.447 123.205 122.820 -0.103 0.000 1.940 19 A HA -0.184 4.137 4.320 0.001 0.000 0.219 19 A C 1.961 179.531 177.584 -0.023 0.000 1.176 19 A CA 1.231 53.250 52.037 -0.030 0.000 0.631 19 A CB -0.467 18.548 19.000 0.025 0.000 0.814 19 A HN 0.252 nan 8.150 nan 0.000 0.446 20 L N -0.399 120.811 121.223 -0.022 0.000 2.201 20 L HA -0.074 4.266 4.340 0.001 0.000 0.212 20 L C 2.599 179.438 176.870 -0.050 0.000 1.105 20 L CA 2.176 56.995 54.840 -0.036 0.000 0.775 20 L CB -1.032 41.013 42.059 -0.023 0.000 0.913 20 L HN 0.359 nan 8.230 nan 0.000 0.440 21 T N -0.761 113.755 114.554 -0.063 0.000 2.857 21 T HA -0.068 4.282 4.350 0.001 0.000 0.266 21 T C 2.000 176.676 174.700 -0.041 0.000 1.048 21 T CA 1.043 63.110 62.100 -0.055 0.000 1.139 21 T CB -0.080 68.746 68.868 -0.069 0.000 0.874 21 T HN 0.186 nan 8.240 nan 0.000 0.455 22 I N 0.606 121.152 120.570 -0.040 0.000 2.315 22 I HA -0.101 4.070 4.170 0.001 0.000 0.248 22 I C 2.275 178.377 176.117 -0.025 0.000 1.117 22 I CA 0.756 62.040 61.300 -0.027 0.000 1.404 22 I CB -0.287 37.700 38.000 -0.021 0.000 1.071 22 I HN 0.198 nan 8.210 nan 0.000 0.419 23 L N 0.962 122.167 121.223 -0.031 0.000 1.994 23 L HA -0.215 4.126 4.340 0.001 0.000 0.208 23 L C 2.494 179.344 176.870 -0.033 0.000 1.071 23 L CA 1.974 56.794 54.840 -0.035 0.000 0.745 23 L CB -0.642 41.386 42.059 -0.052 0.000 0.892 23 L HN 0.104 nan 8.230 nan 0.000 0.431 24 E N 0.260 120.439 120.200 -0.035 0.000 2.058 24 E HA -0.239 4.111 4.350 0.001 0.000 0.194 24 E C 2.206 178.792 176.600 -0.023 0.000 0.997 24 E CA 1.455 57.837 56.400 -0.030 0.000 0.801 24 E CB -0.306 29.376 29.700 -0.029 0.000 0.746 24 E HN 0.564 nan 8.360 nan 0.000 0.450 25 K N 0.457 120.845 120.400 -0.021 0.000 2.057 25 K HA -0.063 4.257 4.320 0.001 0.000 0.207 25 K C 2.145 178.737 176.600 -0.014 0.000 1.049 25 K CA 1.210 57.488 56.287 -0.015 0.000 0.931 25 K CB -0.144 32.348 32.500 -0.014 0.000 0.714 25 K HN 0.066 nan 8.250 nan 0.000 0.440 26 A N 1.830 124.640 122.820 -0.015 0.000 1.930 26 A HA -0.163 4.158 4.320 0.001 0.000 0.217 26 A C 1.891 179.467 177.584 -0.014 0.000 1.175 26 A CA 1.349 53.379 52.037 -0.013 0.000 0.627 26 A CB -0.416 18.576 19.000 -0.013 0.000 0.815 26 A HN 0.236 nan 8.150 nan 0.000 0.443 27 N N -0.390 118.299 118.700 -0.018 0.000 2.166 27 N HA -0.171 4.570 4.740 0.001 0.000 0.186 27 N C 1.804 177.305 175.510 -0.014 0.000 1.019 27 N CA 1.496 54.536 53.050 -0.018 0.000 0.856 27 N CB -0.219 38.255 38.487 -0.022 0.000 0.993 27 N HN 0.762 nan 8.380 nan 0.000 0.426 28 E N 0.847 121.039 120.200 -0.014 0.000 2.077 28 E HA -0.102 4.249 4.350 0.001 0.000 0.193 28 E C 1.673 178.268 176.600 -0.009 0.000 0.989 28 E CA 0.724 57.117 56.400 -0.011 0.000 0.800 28 E CB 0.025 29.719 29.700 -0.010 0.000 0.746 28 E HN 0.301 nan 8.360 nan 0.000 0.452 29 L N 0.321 121.539 121.223 -0.009 0.000 2.599 29 L HA 0.023 4.364 4.340 0.001 0.000 0.230 29 L C 0.346 177.211 176.870 -0.007 0.000 1.141 29 L CA 0.345 55.181 54.840 -0.007 0.000 0.877 29 L CB -0.188 41.867 42.059 -0.006 0.000 1.009 29 L HN 0.197 nan 8.230 nan 0.000 0.447 30 D N 0.478 120.873 120.400 -0.008 0.000 2.723 30 D HA -0.189 4.452 4.640 0.001 0.000 0.236 30 D C 0.421 176.716 176.300 -0.007 0.000 1.138 30 D CA 0.699 54.694 54.000 -0.008 0.000 0.676 30 D CB -0.223 40.573 40.800 -0.007 0.000 1.069 30 D HN 0.377 nan 8.370 nan 0.000 0.430 31 A N 0.773 123.589 122.820 -0.008 0.000 3.015 31 A HA 0.246 4.566 4.320 0.001 0.000 0.293 31 A C 1.373 178.952 177.584 -0.007 0.000 1.572 31 A CA -0.250 51.784 52.037 -0.006 0.000 1.274 31 A CB 0.319 19.316 19.000 -0.005 0.000 1.156 31 A HN 0.274 nan 8.150 nan 0.000 0.562 32 D N 1.247 121.643 120.400 -0.007 0.000 2.126 32 D HA -0.224 4.416 4.640 0.001 0.000 0.190 32 D C 1.475 177.772 176.300 -0.006 0.000 1.001 32 D CA 1.977 55.972 54.000 -0.008 0.000 0.841 32 D CB 0.041 40.837 40.800 -0.006 0.000 0.949 32 D HN 0.775 nan 8.370 nan 0.000 0.446 33 E N 0.276 120.475 120.200 -0.003 0.000 2.085 33 E HA -0.133 4.217 4.350 0.001 0.000 0.194 33 E C 2.452 179.052 176.600 0.001 0.000 0.994 33 E CA 0.513 56.913 56.400 0.000 0.000 0.801 33 E CB -0.088 29.613 29.700 0.002 0.000 0.743 33 E HN 0.341 nan 8.360 nan 0.000 0.453 34 I N 0.858 121.428 120.570 -0.000 0.000 2.439 34 I HA -0.199 3.971 4.170 0.001 0.000 0.251 34 I C 2.458 178.573 176.117 -0.003 0.000 1.139 34 I CA 0.642 61.943 61.300 0.000 0.000 1.438 34 I CB -0.162 37.837 38.000 -0.001 0.000 1.085 34 I HN 0.060 nan 8.210 nan 0.000 0.427 35 A N 0.258 123.073 122.820 -0.008 0.000 1.969 35 A HA -0.215 4.105 4.320 0.001 0.000 0.218 35 A C 1.816 179.390 177.584 -0.016 0.000 1.169 35 A CA 1.949 53.976 52.037 -0.015 0.000 0.635 35 A CB -0.500 18.489 19.000 -0.019 0.000 0.810 35 A HN 0.317 nan 8.150 nan 0.000 0.445 36 D N -0.290 120.104 120.400 -0.010 0.000 2.162 36 D HA -0.007 4.633 4.640 0.001 0.000 0.203 36 D C 1.773 178.074 176.300 0.002 0.000 0.967 36 D CA 0.837 54.831 54.000 -0.008 0.000 0.840 36 D CB -0.119 40.678 40.800 -0.004 0.000 0.972 36 D HN 0.497 nan 8.370 nan 0.000 0.482 37 I N 0.661 121.238 120.570 0.011 0.000 2.233 37 I HA -0.188 3.983 4.170 0.001 0.000 0.243 37 I C 2.375 178.512 176.117 0.033 0.000 1.093 37 I CA 0.807 62.124 61.300 0.029 0.000 1.380 37 I CB -0.285 37.732 38.000 0.028 0.000 1.067 37 I HN -0.039 nan 8.210 nan 0.000 0.413 38 A N 0.663 123.493 122.820 0.017 0.000 1.940 38 A HA -0.277 4.043 4.320 0.001 0.000 0.219 38 A C 2.203 179.802 177.584 0.025 0.000 1.176 38 A CA 2.150 54.198 52.037 0.018 0.000 0.631 38 A CB -0.558 18.442 19.000 -0.001 0.000 0.814 38 A HN 0.433 nan 8.150 nan 0.000 0.446 39 E N 0.071 120.269 120.200 -0.003 0.000 2.077 39 E HA -0.149 4.202 4.350 0.001 0.000 0.193 39 E C 2.199 178.803 176.600 0.006 0.000 0.989 39 E CA 1.607 57.991 56.400 -0.027 0.000 0.800 39 E CB -0.450 29.215 29.700 -0.058 0.000 0.746 39 E HN 0.469 nan 8.360 nan 0.000 0.452 40 S N -0.678 115.018 115.700 -0.007 0.000 2.368 40 S HA -0.085 4.386 4.470 0.001 0.000 0.225 40 S C 1.958 176.549 174.600 -0.015 0.000 1.030 40 S CA 1.248 59.408 58.200 -0.068 0.000 0.999 40 S CB -0.377 62.837 63.200 0.024 0.000 0.844 40 S HN 0.398 nan 8.310 nan 0.000 0.459 41 I N 1.260 121.900 120.570 0.116 0.000 2.454 41 I HA -0.162 4.009 4.170 0.001 0.000 0.254 41 I C 2.574 178.754 176.117 0.106 0.000 1.156 41 I CA 1.460 62.855 61.300 0.158 0.000 1.433 41 I CB -0.533 37.525 38.000 0.097 0.000 1.082 41 I HN 0.520 nan 8.210 nan 0.000 0.432 42 H N 1.459 120.516 119.070 -0.021 0.000 2.307 42 H HA -0.160 4.396 4.556 0.001 0.000 0.303 42 H C 1.497 176.800 175.328 -0.041 0.000 1.073 42 H CA 1.835 57.860 56.048 -0.039 0.000 1.338 42 H CB -0.046 29.684 29.762 -0.054 0.000 1.389 42 H HN 0.238 nan 8.280 nan 0.000 0.503 43 D N -0.161 120.305 120.400 0.109 0.000 2.178 43 D HA -0.107 4.534 4.640 0.001 0.000 0.201 43 D C 2.156 178.395 176.300 -0.101 0.000 0.980 43 D CA 1.168 55.159 54.000 -0.014 0.000 0.842 43 D CB -0.472 40.270 40.800 -0.096 0.000 0.948 43 D HN 0.636 nan 8.370 nan 0.000 0.472 44 H N 0.002 119.081 119.070 0.015 0.000 2.343 44 H HA 0.146 4.703 4.556 0.000 0.000 0.303 44 H C 2.110 177.431 175.328 -0.012 0.000 1.068 44 H CA 1.075 57.126 56.048 0.006 0.000 1.359 44 H CB 0.140 29.910 29.762 0.012 0.000 1.402 44 H HN 0.092 nan 8.280 nan 0.000 0.515 45 A N 0.836 123.702 122.820 0.077 0.000 1.908 45 A HA -0.241 4.080 4.320 0.001 0.000 0.218 45 A C 1.929 179.517 177.584 0.006 0.000 1.181 45 A CA 2.035 54.083 52.037 0.018 0.000 0.627 45 A CB -0.482 18.487 19.000 -0.051 0.000 0.818 45 A HN 0.389 nan 8.150 nan 0.000 0.445 46 D N -0.952 119.393 120.400 -0.091 0.000 2.263 46 D HA -0.129 4.511 4.640 0.001 0.000 0.208 46 D C 1.809 178.149 176.300 0.067 0.000 0.971 46 D CA 1.270 55.245 54.000 -0.041 0.000 0.867 46 D CB -0.014 40.678 40.800 -0.179 0.000 0.929 46 D HN 0.448 nan 8.370 nan 0.000 0.492 47 E N -0.608 119.627 120.200 0.058 0.000 2.230 47 E HA 0.091 4.442 4.350 0.001 0.000 0.192 47 E C 2.009 178.651 176.600 0.070 0.000 0.987 47 E CA 0.360 56.800 56.400 0.067 0.000 0.841 47 E CB -0.011 29.741 29.700 0.085 0.000 0.783 47 E HN 0.374 nan 8.360 nan 0.000 0.481 48 I N -0.320 120.304 120.570 0.090 0.000 2.333 48 I HA -0.184 3.986 4.170 0.001 0.000 0.246 48 I C 1.912 178.091 176.117 0.104 0.000 1.106 48 I CA 0.678 62.027 61.300 0.081 0.000 1.411 48 I CB -0.297 37.753 38.000 0.083 0.000 1.082 48 I HN 0.145 nan 8.210 nan 0.000 0.420 49 Y N 2.408 122.705 120.300 -0.006 0.000 2.128 49 Y HA -0.254 4.297 4.550 0.001 0.000 0.284 49 Y C 2.658 178.555 175.900 -0.005 0.000 1.154 49 Y CA 1.637 59.732 58.100 -0.008 0.000 1.149 49 Y CB -0.326 38.120 38.460 -0.023 0.000 0.976 49 Y HN -0.019 nan 8.280 nan 0.000 0.505 50 R N -0.756 119.690 120.500 -0.090 0.000 2.066 50 R HA -0.111 4.229 4.340 0.001 0.000 0.232 50 R C 2.510 178.734 176.300 -0.126 0.000 1.131 50 R CA 1.470 57.467 56.100 -0.172 0.000 0.955 50 R CB -0.566 29.701 30.300 -0.055 0.000 0.851 50 R HN 0.204 nan 8.270 nan 0.000 0.432 51 S N 0.922 116.589 115.700 -0.055 0.000 2.370 51 S HA -0.191 4.279 4.470 0.001 0.000 0.226 51 S C 2.099 176.668 174.600 -0.052 0.000 1.033 51 S CA 1.358 59.535 58.200 -0.037 0.000 1.011 51 S CB -0.277 62.920 63.200 -0.007 0.000 0.852 51 S HN 0.494 nan 8.310 nan 0.000 0.457 52 A N 1.698 124.484 122.820 -0.056 0.000 1.851 52 A HA -0.080 4.240 4.320 0.001 0.000 0.216 52 A C 2.135 179.665 177.584 -0.090 0.000 1.195 52 A CA 1.485 53.491 52.037 -0.052 0.000 0.622 52 A CB -1.005 17.982 19.000 -0.021 0.000 0.831 52 A HN 0.441 nan 8.150 nan 0.000 0.444 53 L N -0.615 120.502 121.223 -0.176 0.000 1.997 53 L HA -0.315 4.025 4.340 0.001 0.000 0.216 53 L C 3.127 179.931 176.870 -0.111 0.000 1.074 53 L CA 1.541 56.271 54.840 -0.182 0.000 0.763 53 L CB -0.851 41.028 42.059 -0.300 0.000 0.890 53 L HN 0.472 nan 8.230 nan 0.000 0.434 54 A N -0.253 122.506 122.820 -0.102 0.000 1.869 54 A HA -0.226 4.094 4.320 0.001 0.000 0.218 54 A C 1.848 179.405 177.584 -0.046 0.000 1.203 54 A CA 1.364 53.362 52.037 -0.065 0.000 0.638 54 A CB -0.582 18.386 19.000 -0.053 0.000 0.831 54 A HN 0.370 nan 8.150 nan 0.000 0.450 55 R N 0.000 120.476 120.500 -0.041 0.000 2.786 55 R HA 0.000 4.341 4.340 0.001 0.000 0.208 55 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 55 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 55 R HN 0.000 nan 8.270 nan 0.000 0.535