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 1cfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE YNSGKLEEFV QGNLEREcME EKcSFEEARE VFENTERTTE FWKQYVD 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.877 175.900 -0.039 0.000 1.272 1 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 1 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 2 N N 0.865 119.573 118.700 0.014 0.000 2.556 2 N HA -0.144 4.527 4.740 -0.114 0.000 0.276 2 N C -0.974 174.413 175.510 -0.204 0.000 1.259 2 N CA 0.854 53.851 53.050 -0.089 0.000 0.654 2 N CB -0.943 37.490 38.487 -0.090 0.000 0.889 2 N HN 0.233 nan 8.380 nan 0.000 0.547 3 S N 0.885 116.493 115.700 -0.153 0.000 2.526 3 S HA 0.236 4.638 4.470 -0.114 0.000 0.220 3 S C 0.624 175.091 174.600 -0.222 0.000 1.159 3 S CA 0.144 58.209 58.200 -0.224 0.000 1.196 3 S CB 0.492 63.560 63.200 -0.220 0.000 1.225 3 S HN 0.598 nan 8.310 nan 0.000 0.432 4 G N 2.762 111.429 108.800 -0.221 0.000 2.326 4 G HA2 0.175 4.067 3.960 -0.114 0.000 0.286 4 G HA3 0.175 4.067 3.960 -0.114 0.000 0.286 4 G C -0.256 174.497 174.900 -0.246 0.000 0.927 4 G CA 0.231 45.174 45.100 -0.261 0.000 1.553 4 G HN 0.597 nan 8.290 nan 0.000 0.415 5 K N 0.276 120.535 120.400 -0.235 0.000 6.568 5 K HA -0.176 4.076 4.320 -0.114 0.000 0.743 5 K C -0.097 176.229 176.600 -0.458 0.000 1.943 5 K CA -0.048 56.093 56.287 -0.244 0.000 1.677 5 K CB -1.259 31.163 32.500 -0.131 0.000 1.940 5 K HN 0.383 nan 8.250 nan 0.000 0.318 6 L N 2.991 123.702 121.223 -0.853 0.000 2.827 6 L HA -0.075 4.197 4.340 -0.114 0.000 0.280 6 L C 2.022 178.356 176.870 -0.893 0.000 1.122 6 L CA 0.799 55.041 54.840 -0.997 0.000 1.044 6 L CB -0.153 41.222 42.059 -1.141 0.000 1.402 6 L HN 0.725 nan 8.230 nan 0.000 0.467 7 E N 2.953 122.898 120.200 -0.424 0.000 2.216 7 E HA -0.142 4.140 4.350 -0.114 0.000 0.192 7 E C 0.322 176.838 176.600 -0.139 0.000 0.988 7 E CA 0.677 56.941 56.400 -0.226 0.000 0.834 7 E CB 0.164 29.745 29.700 -0.198 0.000 0.772 7 E HN 0.750 nan 8.360 nan 0.000 0.479 8 E N 0.820 120.914 120.200 -0.178 0.000 2.280 8 E HA 0.104 4.386 4.350 -0.114 0.000 0.279 8 E C -0.532 176.076 176.600 0.014 0.000 1.325 8 E CA -0.580 55.767 56.400 -0.088 0.000 1.486 8 E CB -0.068 29.539 29.700 -0.154 0.000 1.466 8 E HN 0.081 nan 8.360 nan 0.000 0.473 9 F N 1.556 121.491 119.950 -0.025 0.000 2.075 9 F HA 0.106 4.568 4.527 -0.109 0.000 0.252 9 F C 0.870 176.674 175.800 0.007 0.000 1.007 9 F CA -1.710 56.288 58.000 -0.003 0.000 1.170 9 F CB 0.345 39.340 39.000 -0.008 0.000 1.844 9 F HN 0.073 nan 8.300 nan 0.000 0.548 10 V N 1.368 121.500 119.914 0.365 0.000 2.509 10 V HA 0.032 4.083 4.120 -0.114 0.000 0.297 10 V C -0.425 175.703 176.094 0.055 0.000 1.014 10 V CA -0.484 61.869 62.300 0.089 0.000 1.127 10 V CB -0.910 30.820 31.823 -0.154 0.000 0.925 10 V HN 0.495 nan 8.190 nan 0.000 0.480 11 Q N 4.018 123.855 119.800 0.061 0.000 2.369 11 Q HA 0.461 4.732 4.340 -0.114 0.000 0.247 11 Q C 0.982 176.996 176.000 0.022 0.000 1.083 11 Q CA 0.404 56.236 55.803 0.048 0.000 0.905 11 Q CB 1.114 29.884 28.738 0.052 0.000 1.305 11 Q HN 1.023 nan 8.270 nan 0.000 0.465 12 G N 2.945 111.755 108.800 0.016 0.000 2.868 12 G HA2 -0.013 3.878 3.960 -0.114 0.000 0.201 12 G HA3 -0.013 3.878 3.960 -0.114 0.000 0.201 12 G C -0.242 174.665 174.900 0.010 0.000 1.130 12 G CA -0.424 44.679 45.100 0.006 0.000 0.777 12 G HN 0.831 nan 8.290 nan 0.000 0.680 13 N N 0.098 118.806 118.700 0.014 0.000 2.498 13 N HA -0.136 4.535 4.740 -0.114 0.000 0.297 13 N C 0.161 175.677 175.510 0.011 0.000 1.338 13 N CA 0.074 53.134 53.050 0.016 0.000 0.681 13 N CB -0.622 37.876 38.487 0.018 0.000 0.952 13 N HN 0.257 nan 8.380 nan 0.000 0.524 14 L N 1.529 122.758 121.223 0.010 0.000 2.653 14 L HA 0.064 4.335 4.340 -0.114 0.000 0.232 14 L C 0.528 177.404 176.870 0.010 0.000 1.169 14 L CA -0.236 54.609 54.840 0.008 0.000 0.951 14 L CB -0.398 41.664 42.059 0.006 0.000 1.181 14 L HN 0.448 nan 8.230 nan 0.000 0.460 15 E N -0.160 120.047 120.200 0.012 0.000 2.257 15 E HA -0.287 3.994 4.350 -0.114 0.000 0.224 15 E C 0.369 176.977 176.600 0.013 0.000 1.286 15 E CA 0.506 56.913 56.400 0.013 0.000 0.716 15 E CB -1.444 28.262 29.700 0.011 0.000 1.159 15 E HN 0.269 nan 8.360 nan 0.000 0.367 16 R N 0.950 121.458 120.500 0.014 0.000 3.135 16 R HA 0.138 4.409 4.340 -0.114 0.000 0.343 16 R C 0.151 176.462 176.300 0.017 0.000 1.227 16 R CA -0.250 55.858 56.100 0.013 0.000 1.227 16 R CB 0.190 30.496 30.300 0.011 0.000 1.436 16 R HN 0.108 nan 8.270 nan 0.000 0.595 17 E N -0.564 119.648 120.200 0.020 0.000 4.111 17 E HA 0.254 4.536 4.350 -0.114 0.000 0.312 17 E C 0.237 176.849 176.600 0.021 0.000 1.208 17 E CA -0.756 55.659 56.400 0.024 0.000 1.785 17 E CB -0.477 29.241 29.700 0.031 0.000 1.660 17 E HN 0.157 nan 8.360 nan 0.000 0.734 18 c N 0.618 119.232 118.600 0.023 0.000 2.500 18 c HA 0.263 4.764 4.570 -0.114 0.000 0.367 18 c C 2.124 176.225 174.090 0.018 0.000 1.283 18 c CA -0.461 55.880 56.329 0.019 0.000 2.456 18 c CB -0.040 42.482 42.510 0.020 0.000 2.457 18 c HN 0.706 nan 8.230 nan 0.000 0.632 19 M N 0.841 120.450 119.600 0.014 0.000 2.150 19 M HA -0.083 4.328 4.480 -0.114 0.000 0.260 19 M C 2.089 178.397 176.300 0.014 0.000 1.088 19 M CA 1.833 57.141 55.300 0.013 0.000 1.108 19 M CB -0.311 32.295 32.600 0.010 0.000 1.263 19 M HN 0.763 nan 8.290 nan 0.000 0.431 20 E N 0.647 120.855 120.200 0.013 0.000 1.987 20 E HA -0.167 4.115 4.350 -0.114 0.000 0.200 20 E C 1.790 178.401 176.600 0.019 0.000 0.990 20 E CA 1.363 57.771 56.400 0.014 0.000 0.859 20 E CB -0.841 28.866 29.700 0.012 0.000 0.805 20 E HN 0.477 nan 8.360 nan 0.000 0.499 21 E N 1.037 121.250 120.200 0.022 0.000 2.516 21 E HA -0.073 4.209 4.350 -0.114 0.000 0.199 21 E C 0.265 176.887 176.600 0.038 0.000 1.069 21 E CA 0.108 56.527 56.400 0.031 0.000 0.876 21 E CB -0.062 29.658 29.700 0.033 0.000 0.843 21 E HN 0.254 nan 8.360 nan 0.000 0.530 22 K N -0.768 119.651 120.400 0.032 0.000 2.971 22 K HA -0.217 4.034 4.320 -0.114 0.000 0.265 22 K C -0.352 176.275 176.600 0.044 0.000 1.052 22 K CA 0.854 57.162 56.287 0.035 0.000 0.780 22 K CB -2.419 30.104 32.500 0.038 0.000 1.214 22 K HN 0.348 nan 8.250 nan 0.000 0.478 23 c N 0.596 119.220 118.600 0.040 0.000 2.735 23 c HA -0.136 4.365 4.570 -0.114 0.000 0.256 23 c C 1.494 175.630 174.090 0.077 0.000 1.159 23 c CA 0.686 57.041 56.329 0.044 0.000 2.626 23 c CB -2.521 40.008 42.510 0.032 0.000 1.597 23 c HN 0.674 nan 8.230 nan 0.000 0.412 24 S N -0.213 115.539 115.700 0.087 0.000 2.727 24 S HA 0.239 4.640 4.470 -0.114 0.000 0.226 24 S C 0.264 175.006 174.600 0.237 0.000 0.963 24 S CA 0.686 58.965 58.200 0.131 0.000 0.950 24 S CB -0.322 62.941 63.200 0.106 0.000 0.779 24 S HN 1.925 nan 8.310 nan 0.000 0.532 25 F N 1.650 121.618 119.950 0.030 0.000 2.247 25 F HA -0.100 4.399 4.527 -0.046 0.000 0.509 25 F C -0.275 175.542 175.800 0.029 0.000 1.264 25 F CA 0.076 58.091 58.000 0.025 0.000 1.625 25 F CB -1.899 37.114 39.000 0.021 0.000 2.563 25 F HN 0.338 nan 8.300 nan 0.000 0.731 26 E N 3.798 123.817 120.200 -0.302 0.000 2.755 26 E HA -0.234 4.048 4.350 -0.114 0.000 0.164 26 E C 0.729 177.273 176.600 -0.093 0.000 1.934 26 E CA 1.424 57.658 56.400 -0.276 0.000 0.658 26 E CB -0.222 29.166 29.700 -0.520 0.000 1.053 26 E HN 0.714 nan 8.360 nan 0.000 0.334 27 E N -3.146 117.062 120.200 0.014 0.000 2.660 27 E HA -0.288 3.994 4.350 -0.114 0.000 0.260 27 E C 0.086 176.858 176.600 0.286 0.000 1.122 27 E CA 1.202 57.676 56.400 0.124 0.000 0.755 27 E CB -1.825 27.944 29.700 0.115 0.000 1.345 27 E HN 0.572 nan 8.360 nan 0.000 0.421 28 A N 1.397 124.374 122.820 0.261 0.000 2.906 28 A HA 0.249 4.501 4.320 -0.114 0.000 0.289 28 A C 1.454 179.225 177.584 0.311 0.000 1.675 28 A CA 0.183 52.453 52.037 0.390 0.000 1.372 28 A CB 0.050 19.274 19.000 0.374 0.000 1.091 28 A HN 0.106 nan 8.150 nan 0.000 0.579 29 R N 1.270 121.948 120.500 0.298 0.000 2.105 29 R HA -0.128 4.143 4.340 -0.114 0.000 0.239 29 R C 1.166 177.518 176.300 0.087 0.000 1.135 29 R CA 2.354 58.481 56.100 0.045 0.000 0.967 29 R CB 0.007 30.165 30.300 -0.236 0.000 0.861 29 R HN 0.862 nan 8.270 nan 0.000 0.442 30 E N -2.607 117.737 120.200 0.241 0.000 3.176 30 E HA 0.135 4.417 4.350 -0.114 0.000 0.127 30 E C -0.932 175.870 176.600 0.336 0.000 0.963 30 E CA -0.613 55.931 56.400 0.240 0.000 0.818 30 E CB 0.140 29.938 29.700 0.163 0.000 2.051 30 E HN -0.161 nan 8.360 nan 0.000 0.408 31 V N 2.245 122.317 119.914 0.263 0.000 2.454 31 V HA 0.194 4.246 4.120 -0.114 0.000 0.255 31 V C -0.185 175.996 176.094 0.144 0.000 1.009 31 V CA -0.468 61.924 62.300 0.154 0.000 1.149 31 V CB -0.823 31.028 31.823 0.046 0.000 1.418 31 V HN 0.560 nan 8.190 nan 0.000 0.567 32 F N 1.037 121.019 119.950 0.053 0.000 2.103 32 F HA 0.481 4.941 4.527 -0.112 0.000 0.278 32 F C 0.984 176.810 175.800 0.043 0.000 1.176 32 F CA 0.219 58.243 58.000 0.040 0.000 1.116 32 F CB -0.762 38.259 39.000 0.034 0.000 1.030 32 F HN 0.096 nan 8.300 nan 0.000 0.498 33 E N 1.790 121.716 120.200 -0.457 0.000 1.858 33 E HA 0.150 4.432 4.350 -0.114 0.000 0.267 33 E C -0.561 175.897 176.600 -0.237 0.000 1.215 33 E CA 0.363 56.606 56.400 -0.262 0.000 0.952 33 E CB -0.042 29.506 29.700 -0.253 0.000 1.058 33 E HN 0.755 nan 8.360 nan 0.000 0.407 34 N N 0.051 118.688 118.700 -0.106 0.000 2.459 34 N HA -0.131 4.541 4.740 -0.114 0.000 0.334 34 N C 1.174 176.680 175.510 -0.007 0.000 1.428 34 N CA 0.402 53.417 53.050 -0.058 0.000 2.732 34 N CB -0.275 38.173 38.487 -0.065 0.000 1.877 34 N HN 0.181 nan 8.380 nan 0.000 1.133 35 T N 0.892 115.449 114.554 0.005 0.000 2.881 35 T HA -0.077 4.204 4.350 -0.114 0.000 0.270 35 T C 0.922 175.651 174.700 0.049 0.000 1.068 35 T CA 1.244 63.365 62.100 0.034 0.000 1.131 35 T CB -0.030 68.863 68.868 0.041 0.000 0.871 35 T HN 0.222 nan 8.240 nan 0.000 0.479 36 E N 0.501 120.722 120.200 0.035 0.000 2.512 36 E HA 0.058 4.339 4.350 -0.114 0.000 0.195 36 E C 1.888 178.517 176.600 0.048 0.000 1.083 36 E CA 0.107 56.530 56.400 0.038 0.000 0.873 36 E CB 0.039 29.752 29.700 0.022 0.000 0.897 36 E HN 0.265 nan 8.360 nan 0.000 0.514 37 R N 1.348 121.885 120.500 0.062 0.000 2.048 37 R HA 0.034 4.306 4.340 -0.114 0.000 0.224 37 R C 1.167 177.602 176.300 0.224 0.000 1.163 37 R CA 1.375 57.525 56.100 0.083 0.000 0.956 37 R CB -0.838 29.486 30.300 0.040 0.000 0.849 37 R HN 0.104 nan 8.270 nan 0.000 0.435 38 T N -0.465 114.253 114.554 0.274 0.000 2.887 38 T HA 0.089 4.370 4.350 -0.114 0.000 0.371 38 T C 0.961 175.893 174.700 0.386 0.000 1.126 38 T CA 0.494 62.881 62.100 0.480 0.000 1.043 38 T CB -0.220 68.864 68.868 0.360 0.000 1.362 38 T HN 0.428 nan 8.240 nan 0.000 0.525 39 T N -0.015 114.879 114.554 0.567 0.000 13.019 39 T HA -0.341 3.941 4.350 -0.114 0.000 0.419 39 T C 1.486 175.800 174.700 -0.644 0.000 1.441 39 T CA 1.795 63.964 62.100 0.115 0.000 2.367 39 T CB -1.473 67.455 68.868 0.099 0.000 2.820 39 T HN 0.756 nan 8.240 nan 0.000 0.680 40 E N 0.315 120.354 120.200 -0.269 0.000 2.021 40 E HA -0.161 4.121 4.350 -0.114 0.000 0.200 40 E C 2.038 178.482 176.600 -0.261 0.000 1.015 40 E CA 2.280 58.524 56.400 -0.261 0.000 0.824 40 E CB -0.314 29.344 29.700 -0.069 0.000 0.762 40 E HN 0.606 nan 8.360 nan 0.000 0.454 41 F N 2.369 122.225 119.950 -0.157 0.000 2.043 41 F HA -0.257 4.194 4.527 -0.127 0.000 0.297 41 F C 2.307 178.097 175.800 -0.017 0.000 1.118 41 F CA 2.373 60.346 58.000 -0.044 0.000 1.202 41 F CB -1.333 37.717 39.000 0.084 0.000 0.965 41 F HN 0.311 nan 8.300 nan 0.000 0.482 42 W N 0.834 121.680 121.300 -0.757 0.000 2.800 42 W HA 0.075 4.693 4.660 -0.069 0.000 0.249 42 W C 1.159 177.445 176.519 -0.389 0.000 1.294 42 W CA 0.423 57.202 57.345 -0.943 0.000 1.402 42 W CB -1.043 28.046 29.460 -0.617 0.000 1.126 42 W HN 0.113 nan 8.180 nan 0.000 0.652 43 K N 1.629 121.485 120.400 -0.906 0.000 2.632 43 K HA -0.088 4.164 4.320 -0.114 0.000 0.196 43 K C 1.394 177.773 176.600 -0.369 0.000 1.023 43 K CA 0.768 56.576 56.287 -0.798 0.000 1.098 43 K CB -0.260 31.672 32.500 -0.946 0.000 0.862 43 K HN 0.422 nan 8.250 nan 0.000 0.504 44 Q N -1.450 118.175 119.800 -0.291 0.000 2.103 44 Q HA 0.110 4.382 4.340 -0.114 0.000 0.219 44 Q C -0.503 175.347 176.000 -0.251 0.000 0.784 44 Q CA -0.190 55.454 55.803 -0.265 0.000 1.014 44 Q CB 0.624 29.163 28.738 -0.332 0.000 1.183 44 Q HN 0.123 nan 8.270 nan 0.000 0.469 45 Y N 0.482 120.740 120.300 -0.070 0.000 2.898 45 Y HA 0.195 4.674 4.550 -0.118 0.000 0.249 45 Y C -0.057 175.852 175.900 0.014 0.000 1.108 45 Y CA -1.538 56.543 58.100 -0.030 0.000 1.184 45 Y CB 0.916 39.347 38.460 -0.049 0.000 1.245 45 Y HN 0.019 nan 8.280 nan 0.000 0.611 46 V N 3.598 123.647 119.914 0.224 0.000 2.644 46 V HA 0.045 4.096 4.120 -0.114 0.000 0.305 46 V C 0.211 176.385 176.094 0.133 0.000 1.053 46 V CA 0.570 63.035 62.300 0.274 0.000 1.186 46 V CB 0.157 32.208 31.823 0.379 0.000 0.895 46 V HN 0.394 nan 8.190 nan 0.000 0.490 47 D N 0.000 120.434 120.400 0.057 0.000 0.000 47 D HA 0.000 4.572 4.640 -0.114 0.000 0.000 47 D CA 0.000 54.006 54.000 0.010 0.000 0.000 47 D CB 0.000 40.791 40.800 -0.015 0.000 0.000 47 D HN 0.000 nan 8.370 nan 0.000 0.000