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 3e7k_1_F DATA FIRST_RESID 3 DATA SEQUENCE GSRVTFERVE QMSIQIKEVG DRVNYIKRSL QSLDSQIGHL QDLSALTVDT DATA SEQUENCE LKTL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.922 174.900 0.036 0.000 0.946 3 G CA 0.000 45.114 45.100 0.024 0.000 0.502 4 S N -0.032 115.688 115.700 0.033 0.000 2.400 4 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 4 S C 2.496 177.144 174.600 0.080 0.000 1.025 4 S CA 1.994 60.222 58.200 0.047 0.000 0.993 4 S CB -0.145 63.066 63.200 0.020 0.000 0.808 4 S HN 0.791 nan 8.310 nan 0.000 0.478 5 R N 0.672 121.210 120.500 0.063 0.000 2.093 5 R HA 0.082 4.422 4.340 -0.000 0.000 0.224 5 R C 1.932 178.319 176.300 0.145 0.000 1.101 5 R CA 1.101 57.259 56.100 0.097 0.000 0.979 5 R CB -0.787 29.540 30.300 0.046 0.000 0.877 5 R HN 0.183 nan 8.270 nan 0.000 0.441 6 V N 1.467 121.435 119.914 0.089 0.000 2.332 6 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 6 V C 2.101 178.238 176.094 0.072 0.000 1.055 6 V CA 2.414 64.756 62.300 0.070 0.000 1.038 6 V CB -0.476 31.372 31.823 0.042 0.000 0.651 6 V HN 0.543 nan 8.190 nan 0.000 0.450 7 T N -0.461 114.142 114.554 0.083 0.000 2.867 7 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 7 T C 1.594 176.349 174.700 0.092 0.000 1.057 7 T CA 1.622 63.763 62.100 0.069 0.000 1.136 7 T CB -0.311 68.597 68.868 0.067 0.000 0.874 7 T HN 0.505 nan 8.240 nan 0.000 0.466 8 F N 2.225 122.175 119.950 0.000 0.000 2.146 8 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 8 F C 2.646 178.446 175.800 0.000 0.000 1.096 8 F CA 1.609 59.609 58.000 0.000 0.000 1.275 8 F CB -0.584 38.416 39.000 0.000 0.000 1.008 8 F HN 0.064 nan 8.300 nan 0.000 0.480 9 E N 0.654 120.869 120.200 0.025 0.000 2.085 9 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 9 E C 2.409 178.924 176.600 -0.142 0.000 0.994 9 E CA 1.828 58.181 56.400 -0.078 0.000 0.801 9 E CB -0.435 29.283 29.700 0.030 0.000 0.743 9 E HN 0.623 nan 8.360 nan 0.000 0.453 10 R N -0.698 119.750 120.500 -0.087 0.000 2.081 10 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 10 R C 2.603 178.834 176.300 -0.116 0.000 1.131 10 R CA 1.571 57.625 56.100 -0.077 0.000 0.960 10 R CB -0.480 29.797 30.300 -0.038 0.000 0.856 10 R HN 0.287 nan 8.270 nan 0.000 0.436 11 V N 0.720 120.538 119.914 -0.160 0.000 2.453 11 V HA -0.184 3.935 4.120 -0.000 0.000 0.247 11 V C 2.115 178.064 176.094 -0.242 0.000 1.048 11 V CA 1.566 63.766 62.300 -0.166 0.000 1.049 11 V CB -0.318 31.423 31.823 -0.138 0.000 0.672 11 V HN 0.342 nan 8.190 nan 0.000 0.457 12 E N -0.421 119.529 120.200 -0.417 0.000 2.058 12 E HA -0.263 4.086 4.350 -0.000 0.000 0.194 12 E C 2.387 178.872 176.600 -0.191 0.000 0.997 12 E CA 1.273 57.448 56.400 -0.376 0.000 0.801 12 E CB 0.004 29.380 29.700 -0.541 0.000 0.746 12 E HN 0.490 nan 8.360 nan 0.000 0.450 13 Q N -0.182 119.526 119.800 -0.152 0.000 2.096 13 Q HA -0.177 4.162 4.340 -0.000 0.000 0.204 13 Q C 2.153 178.110 176.000 -0.073 0.000 0.982 13 Q CA 1.442 57.190 55.803 -0.091 0.000 0.850 13 Q CB -0.307 28.390 28.738 -0.069 0.000 0.901 13 Q HN 0.437 nan 8.270 nan 0.000 0.422 14 M N 0.366 119.919 119.600 -0.078 0.000 2.086 14 M HA -0.174 4.305 4.480 -0.000 0.000 0.261 14 M C 2.336 178.604 176.300 -0.054 0.000 1.067 14 M CA 1.867 57.133 55.300 -0.057 0.000 1.116 14 M CB -0.406 32.162 32.600 -0.054 0.000 1.348 14 M HN 0.236 nan 8.290 nan 0.000 0.407 15 S N 0.621 116.278 115.700 -0.071 0.000 2.382 15 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 15 S C 1.763 176.337 174.600 -0.044 0.000 1.027 15 S CA 1.150 59.317 58.200 -0.055 0.000 0.991 15 S CB -0.950 62.212 63.200 -0.064 0.000 0.823 15 S HN 0.481 nan 8.310 nan 0.000 0.469 16 I N 1.547 122.087 120.570 -0.049 0.000 2.252 16 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 16 I C 2.964 179.064 176.117 -0.027 0.000 1.102 16 I CA 1.435 62.713 61.300 -0.036 0.000 1.385 16 I CB -0.391 37.585 38.000 -0.039 0.000 1.064 16 I HN 0.392 nan 8.210 nan 0.000 0.414 17 Q N 0.343 120.125 119.800 -0.029 0.000 2.230 17 Q HA -0.081 4.258 4.340 -0.000 0.000 0.202 17 Q C 2.300 178.291 176.000 -0.016 0.000 0.963 17 Q CA 1.125 56.916 55.803 -0.021 0.000 0.866 17 Q CB 0.127 28.852 28.738 -0.021 0.000 0.931 17 Q HN 0.545 nan 8.270 nan 0.000 0.452 18 I N 0.681 121.240 120.570 -0.018 0.000 2.353 18 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 18 I C 2.487 178.599 176.117 -0.009 0.000 1.119 18 I CA 0.884 62.176 61.300 -0.013 0.000 1.417 18 I CB -0.187 37.803 38.000 -0.016 0.000 1.078 18 I HN 0.131 nan 8.210 nan 0.000 0.421 19 K N 0.940 121.332 120.400 -0.012 0.000 2.032 19 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 19 K C 2.045 178.642 176.600 -0.005 0.000 1.048 19 K CA 1.530 57.812 56.287 -0.008 0.000 0.927 19 K CB -0.038 32.456 32.500 -0.012 0.000 0.712 19 K HN 0.235 nan 8.250 nan 0.000 0.441 20 E N 0.424 120.619 120.200 -0.007 0.000 2.051 20 E HA -0.150 4.199 4.350 -0.000 0.000 0.192 20 E C 2.114 178.717 176.600 0.004 0.000 0.991 20 E CA 1.042 57.439 56.400 -0.005 0.000 0.799 20 E CB -0.150 29.545 29.700 -0.009 0.000 0.748 20 E HN 0.109 nan 8.360 nan 0.000 0.449 21 V N 0.760 120.677 119.914 0.004 0.000 2.252 21 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 21 V C 2.455 178.559 176.094 0.017 0.000 1.056 21 V CA 2.187 64.494 62.300 0.011 0.000 1.022 21 V CB -1.103 30.724 31.823 0.005 0.000 0.641 21 V HN 0.396 nan 8.190 nan 0.000 0.445 22 G N -0.542 108.266 108.800 0.012 0.000 2.442 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 22 G C 1.230 176.145 174.900 0.026 0.000 1.141 22 G CA 1.103 46.213 45.100 0.016 0.000 0.763 22 G HN 0.537 nan 8.290 nan 0.000 0.554 23 D N 0.517 120.931 120.400 0.023 0.000 2.117 23 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 23 D C 2.680 179.020 176.300 0.067 0.000 0.987 23 D CA 0.617 54.636 54.000 0.032 0.000 0.829 23 D CB -0.242 40.562 40.800 0.007 0.000 0.961 23 D HN 0.284 nan 8.370 nan 0.000 0.460 24 R N 0.300 120.841 120.500 0.067 0.000 2.115 24 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 24 R C 2.335 178.712 176.300 0.129 0.000 1.111 24 R CA 0.421 56.594 56.100 0.122 0.000 0.976 24 R CB -0.156 30.195 30.300 0.085 0.000 0.870 24 R HN 0.075 nan 8.270 nan 0.000 0.445 25 V N 1.391 121.349 119.914 0.073 0.000 2.379 25 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 25 V C 1.523 177.646 176.094 0.049 0.000 1.044 25 V CA 1.722 64.050 62.300 0.046 0.000 1.036 25 V CB -0.532 31.307 31.823 0.027 0.000 0.664 25 V HN 0.393 nan 8.190 nan 0.000 0.453 26 N N -0.710 118.028 118.700 0.064 0.000 2.149 26 N HA -0.260 4.480 4.740 -0.000 0.000 0.188 26 N C 1.918 177.490 175.510 0.104 0.000 1.019 26 N CA 1.689 54.779 53.050 0.066 0.000 0.857 26 N CB -0.271 38.255 38.487 0.065 0.000 0.997 26 N HN 0.595 nan 8.380 nan 0.000 0.426 27 Y N 1.622 121.921 120.300 -0.001 0.000 2.200 27 Y HA -0.046 4.504 4.550 0.000 0.000 0.290 27 Y C 1.887 177.786 175.900 -0.001 0.000 1.137 27 Y CA 1.064 59.163 58.100 -0.001 0.000 1.163 27 Y CB -0.286 38.173 38.460 -0.001 0.000 0.988 27 Y HN 0.017 nan 8.280 nan 0.000 0.518 28 I N 0.157 120.652 120.570 -0.125 0.000 2.226 28 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 28 I C 2.322 178.350 176.117 -0.149 0.000 1.100 28 I CA 1.519 62.698 61.300 -0.202 0.000 1.374 28 I CB -0.332 37.621 38.000 -0.079 0.000 1.057 28 I HN 0.143 nan 8.210 nan 0.000 0.413 29 K N 0.474 120.830 120.400 -0.074 0.000 2.032 29 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 29 K C 2.244 178.807 176.600 -0.063 0.000 1.048 29 K CA 1.349 57.605 56.287 -0.051 0.000 0.927 29 K CB -0.209 32.280 32.500 -0.018 0.000 0.712 29 K HN 0.273 nan 8.250 nan 0.000 0.441 30 R N 0.424 120.887 120.500 -0.061 0.000 2.096 30 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 30 R C 2.460 178.701 176.300 -0.097 0.000 1.127 30 R CA 1.439 57.509 56.100 -0.050 0.000 0.968 30 R CB -0.230 30.072 30.300 0.004 0.000 0.861 30 R HN 0.099 nan 8.270 nan 0.000 0.440 31 S N 1.170 116.750 115.700 -0.200 0.000 2.383 31 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 31 S C 1.968 176.495 174.600 -0.121 0.000 1.026 31 S CA 0.892 58.968 58.200 -0.208 0.000 0.981 31 S CB -0.100 62.888 63.200 -0.353 0.000 0.818 31 S HN 0.213 nan 8.310 nan 0.000 0.472 32 L N 1.314 122.473 121.223 -0.107 0.000 2.141 32 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 32 L C 2.675 179.514 176.870 -0.051 0.000 1.094 32 L CA 1.068 55.867 54.840 -0.069 0.000 0.763 32 L CB -0.568 41.456 42.059 -0.058 0.000 0.908 32 L HN 0.364 nan 8.230 nan 0.000 0.437 33 Q N -0.460 119.311 119.800 -0.048 0.000 2.050 33 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 33 Q C 2.426 178.409 176.000 -0.028 0.000 0.980 33 Q CA 1.878 57.661 55.803 -0.034 0.000 0.840 33 Q CB -0.188 28.535 28.738 -0.025 0.000 0.898 33 Q HN 0.425 nan 8.270 nan 0.000 0.424 34 S N 1.261 116.944 115.700 -0.028 0.000 2.370 34 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 34 S C 1.886 176.480 174.600 -0.011 0.000 1.033 34 S CA 1.190 59.382 58.200 -0.013 0.000 1.011 34 S CB -0.328 62.864 63.200 -0.014 0.000 0.852 34 S HN 0.257 nan 8.310 nan 0.000 0.457 35 L N 2.144 123.352 121.223 -0.024 0.000 2.046 35 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 35 L C 1.944 178.801 176.870 -0.020 0.000 1.077 35 L CA 2.040 56.869 54.840 -0.019 0.000 0.747 35 L CB -0.711 41.330 42.059 -0.030 0.000 0.896 35 L HN 0.213 nan 8.230 nan 0.000 0.432 36 D N -1.429 118.953 120.400 -0.030 0.000 2.149 36 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 36 D C 1.995 178.262 176.300 -0.055 0.000 0.990 36 D CA 1.500 55.477 54.000 -0.038 0.000 0.839 36 D CB 0.077 40.854 40.800 -0.038 0.000 0.948 36 D HN 0.411 nan 8.370 nan 0.000 0.460 37 S N -0.514 115.155 115.700 -0.052 0.000 2.387 37 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 37 S C 1.897 176.439 174.600 -0.096 0.000 1.026 37 S CA 0.545 58.685 58.200 -0.099 0.000 0.972 37 S CB -0.225 62.946 63.200 -0.048 0.000 0.814 37 S HN 0.383 nan 8.310 nan 0.000 0.477 38 Q N 0.557 120.372 119.800 0.025 0.000 2.096 38 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 38 Q C 2.073 178.104 176.000 0.052 0.000 0.982 38 Q CA 1.209 57.077 55.803 0.108 0.000 0.850 38 Q CB -0.372 28.410 28.738 0.073 0.000 0.901 38 Q HN 0.523 nan 8.270 nan 0.000 0.422 39 I N 0.245 120.813 120.570 -0.004 0.000 2.286 39 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 39 I C 2.342 178.438 176.117 -0.035 0.000 1.115 39 I CA 1.008 62.301 61.300 -0.011 0.000 1.392 39 I CB -0.614 37.374 38.000 -0.020 0.000 1.065 39 I HN 0.276 nan 8.210 nan 0.000 0.418 40 G N 0.371 109.111 108.800 -0.100 0.000 2.476 40 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 40 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 40 G C 1.516 176.332 174.900 -0.140 0.000 1.164 40 G CA 0.931 45.939 45.100 -0.154 0.000 0.768 40 G HN 0.369 nan 8.290 nan 0.000 0.560 41 H N -0.319 118.749 119.070 -0.005 0.000 2.353 41 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 41 H C 2.545 177.870 175.328 -0.004 0.000 1.090 41 H CA 1.350 57.396 56.048 -0.004 0.000 1.327 41 H CB -0.559 29.200 29.762 -0.004 0.000 1.383 41 H HN 0.306 nan 8.280 nan 0.000 0.508 42 L N 1.572 122.865 121.223 0.116 0.000 2.046 42 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 42 L C 2.259 179.150 176.870 0.035 0.000 1.077 42 L CA 1.551 56.428 54.840 0.062 0.000 0.747 42 L CB -0.631 41.453 42.059 0.042 0.000 0.896 42 L HN 0.171 nan 8.230 nan 0.000 0.432 43 Q N -0.764 119.046 119.800 0.017 0.000 2.135 43 Q HA -0.217 4.122 4.340 -0.000 0.000 0.204 43 Q C 1.840 177.846 176.000 0.011 0.000 0.981 43 Q CA 1.666 57.472 55.803 0.006 0.000 0.856 43 Q CB -0.327 28.405 28.738 -0.011 0.000 0.902 43 Q HN 0.595 nan 8.270 nan 0.000 0.425 44 D N 0.761 121.174 120.400 0.021 0.000 2.117 44 D HA -0.134 4.505 4.640 -0.000 0.000 0.197 44 D C 1.921 178.240 176.300 0.031 0.000 0.987 44 D CA 0.798 54.815 54.000 0.028 0.000 0.829 44 D CB -0.040 40.791 40.800 0.051 0.000 0.961 44 D HN 0.120 nan 8.370 nan 0.000 0.460 45 L N 0.593 121.840 121.223 0.039 0.000 2.109 45 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 45 L C 2.255 179.136 176.870 0.019 0.000 1.086 45 L CA 1.450 56.307 54.840 0.029 0.000 0.760 45 L CB -0.765 41.313 42.059 0.032 0.000 0.910 45 L HN -0.142 nan 8.230 nan 0.000 0.437 46 S N -0.703 115.007 115.700 0.017 0.000 2.382 46 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 46 S C 2.140 176.745 174.600 0.008 0.000 1.027 46 S CA 1.202 59.408 58.200 0.011 0.000 0.991 46 S CB -0.391 62.814 63.200 0.009 0.000 0.823 46 S HN 0.647 nan 8.310 nan 0.000 0.469 47 A N 1.152 123.977 122.820 0.009 0.000 1.930 47 A HA 0.071 4.390 4.320 -0.000 0.000 0.217 47 A C 2.123 179.711 177.584 0.007 0.000 1.175 47 A CA 1.486 53.526 52.037 0.006 0.000 0.627 47 A CB -0.809 18.195 19.000 0.006 0.000 0.815 47 A HN 0.565 nan 8.150 nan 0.000 0.443 48 L N -0.123 121.105 121.223 0.009 0.000 2.046 48 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 48 L C 2.396 179.270 176.870 0.006 0.000 1.077 48 L CA 2.808 57.653 54.840 0.009 0.000 0.747 48 L CB -1.045 41.021 42.059 0.011 0.000 0.896 48 L HN 0.361 nan 8.230 nan 0.000 0.432 49 T N -1.249 113.309 114.554 0.007 0.000 2.737 49 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 49 T C 1.995 176.697 174.700 0.004 0.000 1.038 49 T CA 1.548 63.651 62.100 0.005 0.000 1.144 49 T CB -0.448 68.424 68.868 0.005 0.000 0.866 49 T HN 0.179 nan 8.240 nan 0.000 0.434 50 V N 1.862 121.779 119.914 0.004 0.000 2.287 50 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 50 V C 2.398 178.494 176.094 0.002 0.000 1.053 50 V CA 2.194 64.496 62.300 0.003 0.000 1.027 50 V CB -0.683 31.141 31.823 0.002 0.000 0.646 50 V HN 0.529 nan 8.190 nan 0.000 0.447 51 D N -0.508 119.894 120.400 0.003 0.000 2.092 51 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 51 D C 2.163 178.465 176.300 0.002 0.000 0.994 51 D CA 2.084 56.085 54.000 0.003 0.000 0.828 51 D CB -0.159 40.643 40.800 0.003 0.000 0.963 51 D HN 0.382 nan 8.370 nan 0.000 0.450 52 T N 0.017 114.573 114.554 0.003 0.000 2.720 52 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 52 T C 1.935 176.636 174.700 0.002 0.000 1.037 52 T CA 0.844 62.946 62.100 0.002 0.000 1.144 52 T CB -0.325 68.544 68.868 0.002 0.000 0.864 52 T HN 0.178 nan 8.240 nan 0.000 0.444 53 L N 0.439 121.663 121.223 0.002 0.000 2.201 53 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 53 L C 2.630 179.501 176.870 0.001 0.000 1.105 53 L CA 1.143 55.984 54.840 0.001 0.000 0.775 53 L CB -0.405 41.655 42.059 0.001 0.000 0.913 53 L HN 0.258 nan 8.230 nan 0.000 0.440 54 K N -0.338 120.063 120.400 0.001 0.000 2.152 54 K HA -0.140 4.179 4.320 -0.000 0.000 0.206 54 K C 1.596 178.196 176.600 0.001 0.000 1.048 54 K CA 1.896 58.184 56.287 0.001 0.000 0.933 54 K CB -0.097 32.403 32.500 0.001 0.000 0.721 54 K HN 0.456 nan 8.250 nan 0.000 0.447 55 T N -1.954 112.601 114.554 0.001 0.000 3.043 55 T HA 0.207 4.557 4.350 -0.000 0.000 0.272 55 T C 0.328 175.029 174.700 0.001 0.000 0.990 55 T CA -0.504 61.597 62.100 0.001 0.000 0.897 55 T CB 0.172 69.041 68.868 0.001 0.000 1.111 55 T HN -0.088 nan 8.240 nan 0.000 0.529 56 L N 0.000 121.223 121.223 0.001 0.000 2.949 56 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 56 L CA 0.000 54.840 54.840 0.001 0.000 0.813 56 L CB 0.000 42.059 42.059 0.001 0.000 0.961 56 L HN 0.000 nan 8.230 nan 0.000 0.502