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_H DATA FIRST_RESID 2 DATA SEQUENCE KKRLTITLSE SVLENLEKMA REMGLSKSAM ISVALENYKK GQEK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 0.001 0.000 0.838 2 K CB 0.000 32.500 32.500 0.001 0.000 1.064 3 K N 3.176 123.576 120.400 -0.000 0.000 2.258 3 K HA 0.345 4.665 4.320 0.000 0.000 0.264 3 K C 0.136 176.736 176.600 -0.002 0.000 1.007 3 K CA -0.474 55.812 56.287 -0.001 0.000 0.941 3 K CB 0.737 33.237 32.500 -0.001 0.000 0.966 3 K HN 0.575 nan 8.250 nan 0.000 0.480 4 R N 1.903 122.402 120.500 -0.002 0.000 2.873 4 R HA 0.766 5.106 4.340 0.000 0.000 0.264 4 R C -0.528 175.770 176.300 -0.004 0.000 1.026 4 R CA -1.032 55.066 56.100 -0.003 0.000 1.002 4 R CB 0.909 31.207 30.300 -0.003 0.000 1.174 4 R HN 0.694 nan 8.270 nan 0.000 0.488 5 L N -2.689 118.532 121.223 -0.005 0.000 2.794 5 L HA 0.578 4.918 4.340 0.000 0.000 0.261 5 L C -1.513 175.352 176.870 -0.007 0.000 0.989 5 L CA -0.920 53.916 54.840 -0.006 0.000 0.900 5 L CB 2.479 44.533 42.059 -0.007 0.000 1.473 5 L HN 0.623 nan 8.230 nan 0.000 0.414 6 T N 2.714 117.264 114.554 -0.007 0.000 2.829 6 T HA 0.800 5.150 4.350 0.000 0.000 0.280 6 T C -0.169 174.525 174.700 -0.010 0.000 0.999 6 T CA -0.383 61.712 62.100 -0.008 0.000 0.983 6 T CB 1.706 70.570 68.868 -0.007 0.000 0.968 6 T HN 0.716 nan 8.240 nan 0.000 0.446 7 I N -1.210 119.353 120.570 -0.011 0.000 3.294 7 I HA 0.867 5.037 4.170 0.000 0.000 0.311 7 I C -0.697 175.412 176.117 -0.012 0.000 1.111 7 I CA -0.956 60.336 61.300 -0.013 0.000 0.976 7 I CB 2.430 40.419 38.000 -0.017 0.000 1.260 7 I HN 0.358 nan 8.210 nan 0.000 0.474 8 T N 2.695 117.240 114.554 -0.014 0.000 2.848 8 T HA 0.752 5.102 4.350 0.000 0.000 0.285 8 T C -0.814 173.877 174.700 -0.014 0.000 0.995 8 T CA -0.438 61.654 62.100 -0.013 0.000 0.970 8 T CB 1.276 70.137 68.868 -0.011 0.000 0.976 8 T HN 0.434 nan 8.240 nan 0.000 0.441 9 L N 2.120 123.336 121.223 -0.013 0.000 2.424 9 L HA 0.572 4.912 4.340 0.000 0.000 0.258 9 L C 0.358 177.221 176.870 -0.010 0.000 0.995 9 L CA -1.288 53.544 54.840 -0.013 0.000 0.821 9 L CB 2.376 44.427 42.059 -0.014 0.000 1.383 9 L HN 0.676 nan 8.230 nan 0.000 0.410 10 S N -0.731 114.963 115.700 -0.010 0.000 2.560 10 S HA 0.004 4.474 4.470 0.000 0.000 0.284 10 S C 0.846 175.442 174.600 -0.007 0.000 1.327 10 S CA -0.289 57.907 58.200 -0.008 0.000 1.055 10 S CB 1.507 64.703 63.200 -0.008 0.000 0.868 10 S HN 0.764 nan 8.310 nan 0.000 0.506 11 E N 3.496 123.693 120.200 -0.005 0.000 2.086 11 E HA -0.249 4.101 4.350 0.000 0.000 0.200 11 E C 1.932 178.530 176.600 -0.004 0.000 1.012 11 E CA 2.383 58.781 56.400 -0.004 0.000 0.812 11 E CB -1.014 28.684 29.700 -0.003 0.000 0.743 11 E HN 0.844 nan 8.360 nan 0.000 0.453 12 S N -0.132 115.566 115.700 -0.003 0.000 2.392 12 S HA -0.261 4.209 4.470 0.000 0.000 0.225 12 S C 2.217 176.815 174.600 -0.003 0.000 1.041 12 S CA 1.864 60.062 58.200 -0.003 0.000 1.100 12 S CB -1.256 61.943 63.200 -0.002 0.000 1.029 12 S HN 0.149 nan 8.310 nan 0.000 0.424 13 V N 2.628 122.539 119.914 -0.005 0.000 2.220 13 V HA -0.210 3.910 4.120 0.000 0.000 0.250 13 V C 2.579 178.669 176.094 -0.006 0.000 1.056 13 V CA 2.258 64.554 62.300 -0.006 0.000 1.016 13 V CB -1.064 30.753 31.823 -0.010 0.000 0.639 13 V HN 0.564 nan 8.190 nan 0.000 0.446 14 L N 0.266 121.485 121.223 -0.007 0.000 1.976 14 L HA -0.289 4.051 4.340 0.000 0.000 0.223 14 L C 2.383 179.251 176.870 -0.004 0.000 1.081 14 L CA 2.913 57.749 54.840 -0.006 0.000 0.784 14 L CB -1.110 40.946 42.059 -0.006 0.000 0.896 14 L HN 0.540 nan 8.230 nan 0.000 0.438 15 E N -0.494 119.704 120.200 -0.003 0.000 2.072 15 E HA -0.396 3.954 4.350 0.000 0.000 0.218 15 E C 2.093 178.692 176.600 -0.001 0.000 1.051 15 E CA 2.117 58.516 56.400 -0.002 0.000 0.880 15 E CB -0.439 29.260 29.700 -0.001 0.000 0.783 15 E HN 0.684 nan 8.360 nan 0.000 0.473 16 N N -0.088 118.612 118.700 -0.001 0.000 2.137 16 N HA -0.205 4.535 4.740 0.000 0.000 0.190 16 N C 1.856 177.366 175.510 0.001 0.000 1.017 16 N CA 1.352 54.403 53.050 0.001 0.000 0.859 16 N CB -0.318 38.170 38.487 0.001 0.000 1.002 16 N HN 0.252 nan 8.380 nan 0.000 0.428 17 L N 1.128 122.351 121.223 -0.001 0.000 1.956 17 L HA -0.162 4.178 4.340 0.000 0.000 0.216 17 L C 1.963 178.833 176.870 -0.000 0.000 1.073 17 L CA 1.990 56.829 54.840 -0.001 0.000 0.762 17 L CB -1.304 40.753 42.059 -0.004 0.000 0.889 17 L HN 0.144 nan 8.230 nan 0.000 0.433 18 E N 0.008 120.208 120.200 -0.001 0.000 2.108 18 E HA -0.333 4.017 4.350 0.000 0.000 0.203 18 E C 2.152 178.752 176.600 0.001 0.000 1.022 18 E CA 2.322 58.722 56.400 -0.000 0.000 0.823 18 E CB -0.368 29.331 29.700 -0.001 0.000 0.744 18 E HN 0.562 nan 8.360 nan 0.000 0.456 19 K N 0.198 120.599 120.400 0.001 0.000 1.977 19 K HA -0.251 4.069 4.320 0.000 0.000 0.218 19 K C 2.152 178.753 176.600 0.002 0.000 1.051 19 K CA 2.188 58.476 56.287 0.002 0.000 0.953 19 K CB -0.276 32.225 32.500 0.002 0.000 0.727 19 K HN 0.095 nan 8.250 nan 0.000 0.445 20 M N 0.524 120.126 119.600 0.003 0.000 2.089 20 M HA -0.241 4.239 4.480 0.000 0.000 0.257 20 M C 2.467 178.770 176.300 0.004 0.000 1.071 20 M CA 1.954 57.256 55.300 0.004 0.000 1.096 20 M CB -0.555 32.048 32.600 0.006 0.000 1.330 20 M HN 0.449 nan 8.290 nan 0.000 0.403 21 A N 0.273 123.095 122.820 0.003 0.000 1.851 21 A HA -0.242 4.078 4.320 0.000 0.000 0.216 21 A C 2.168 179.754 177.584 0.002 0.000 1.195 21 A CA 2.185 54.224 52.037 0.003 0.000 0.622 21 A CB -0.938 18.063 19.000 0.002 0.000 0.831 21 A HN 0.491 nan 8.150 nan 0.000 0.444 22 R N -0.392 120.109 120.500 0.002 0.000 2.096 22 R HA -0.263 4.077 4.340 0.000 0.000 0.240 22 R C 2.213 178.514 176.300 0.002 0.000 1.139 22 R CA 2.255 58.356 56.100 0.002 0.000 0.952 22 R CB -0.309 29.992 30.300 0.001 0.000 0.854 22 R HN 0.592 nan 8.270 nan 0.000 0.436 23 E N 0.588 120.789 120.200 0.003 0.000 2.051 23 E HA -0.172 4.178 4.350 0.000 0.000 0.192 23 E C 1.718 178.320 176.600 0.003 0.000 0.991 23 E CA 1.900 58.302 56.400 0.003 0.000 0.799 23 E CB -0.145 29.557 29.700 0.003 0.000 0.748 23 E HN 0.436 nan 8.360 nan 0.000 0.449 24 M N -0.795 118.808 119.600 0.004 0.000 2.618 24 M HA 0.212 4.692 4.480 0.000 0.000 0.240 24 M C 1.062 177.364 176.300 0.004 0.000 1.123 24 M CA 0.676 55.978 55.300 0.004 0.000 1.060 24 M CB 0.253 32.856 32.600 0.005 0.000 1.535 24 M HN 0.311 nan 8.290 nan 0.000 0.507 25 G N 2.309 111.111 108.800 0.003 0.000 2.273 25 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 25 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 25 G C -0.293 174.608 174.900 0.003 0.000 1.047 25 G CA 0.113 45.215 45.100 0.002 0.000 0.869 25 G HN 0.436 nan 8.290 nan 0.000 0.502 26 L N -0.085 121.140 121.223 0.003 0.000 2.301 26 L HA 0.763 5.103 4.340 0.000 0.000 0.264 26 L C 1.082 177.954 176.870 0.002 0.000 1.016 26 L CA -0.634 54.207 54.840 0.003 0.000 0.821 26 L CB 1.940 44.002 42.059 0.004 0.000 1.346 26 L HN 0.341 nan 8.230 nan 0.000 0.429 27 S N -0.436 115.265 115.700 0.002 0.000 2.614 27 S HA 0.248 4.718 4.470 0.000 0.000 0.265 27 S C 0.690 175.290 174.600 0.001 0.000 1.303 27 S CA -0.572 57.629 58.200 0.001 0.000 1.000 27 S CB 1.085 64.285 63.200 0.001 0.000 0.935 27 S HN 0.643 nan 8.310 nan 0.000 0.551 28 K N 1.042 121.442 120.400 -0.000 0.000 2.057 28 K HA -0.072 4.248 4.320 0.000 0.000 0.207 28 K C 2.443 179.042 176.600 -0.002 0.000 1.049 28 K CA 1.538 57.824 56.287 -0.001 0.000 0.931 28 K CB -0.541 31.957 32.500 -0.003 0.000 0.714 28 K HN 0.561 nan 8.250 nan 0.000 0.440 29 S N 1.212 116.911 115.700 -0.002 0.000 2.359 29 S HA -0.191 4.279 4.470 0.000 0.000 0.224 29 S C 2.213 176.813 174.600 0.000 0.000 1.035 29 S CA 1.368 59.567 58.200 -0.002 0.000 1.018 29 S CB -0.329 62.870 63.200 -0.001 0.000 0.876 29 S HN 0.464 nan 8.310 nan 0.000 0.448 30 A N 1.626 124.447 122.820 0.002 0.000 1.858 30 A HA -0.159 4.161 4.320 0.000 0.000 0.216 30 A C 2.121 179.708 177.584 0.005 0.000 1.190 30 A CA 2.072 54.112 52.037 0.004 0.000 0.617 30 A CB -0.819 18.183 19.000 0.004 0.000 0.827 30 A HN 0.425 nan 8.150 nan 0.000 0.443 31 M N 0.217 119.820 119.600 0.004 0.000 2.113 31 M HA -0.210 4.270 4.480 0.000 0.000 0.255 31 M C 1.879 178.183 176.300 0.006 0.000 1.073 31 M CA 1.938 57.242 55.300 0.005 0.000 1.091 31 M CB -0.782 31.820 32.600 0.003 0.000 1.309 31 M HN 0.435 nan 8.290 nan 0.000 0.407 32 I N -0.970 119.601 120.570 0.002 0.000 2.127 32 I HA -0.360 3.810 4.170 0.000 0.000 0.241 32 I C 2.185 178.305 176.117 0.005 0.000 1.075 32 I CA 1.648 62.948 61.300 -0.001 0.000 1.334 32 I CB -0.658 37.338 38.000 -0.007 0.000 1.040 32 I HN 0.319 nan 8.210 nan 0.000 0.405 33 S N 0.481 116.184 115.700 0.006 0.000 2.368 33 S HA -0.212 4.258 4.470 0.000 0.000 0.226 33 S C 2.063 176.674 174.600 0.018 0.000 1.044 33 S CA 1.759 59.965 58.200 0.010 0.000 1.062 33 S CB -0.679 62.526 63.200 0.009 0.000 0.931 33 S HN 0.254 nan 8.310 nan 0.000 0.440 34 V N 2.432 122.356 119.914 0.017 0.000 2.219 34 V HA -0.295 3.825 4.120 0.000 0.000 0.248 34 V C 2.741 178.856 176.094 0.035 0.000 1.053 34 V CA 1.920 64.233 62.300 0.022 0.000 1.009 34 V CB -1.566 30.267 31.823 0.018 0.000 0.636 34 V HN 0.586 nan 8.190 nan 0.000 0.445 35 A N -0.018 122.822 122.820 0.034 0.000 1.869 35 A HA -0.273 4.047 4.320 0.000 0.000 0.218 35 A C 2.237 179.871 177.584 0.083 0.000 1.203 35 A CA 2.606 54.673 52.037 0.051 0.000 0.638 35 A CB -0.847 18.171 19.000 0.029 0.000 0.831 35 A HN 0.508 nan 8.150 nan 0.000 0.450 36 L N -1.359 119.897 121.223 0.055 0.000 1.971 36 L HA -0.266 4.074 4.340 0.000 0.000 0.215 36 L C 2.731 179.670 176.870 0.114 0.000 1.072 36 L CA 1.987 56.871 54.840 0.073 0.000 0.758 36 L CB -0.677 41.399 42.059 0.029 0.000 0.889 36 L HN 0.370 nan 8.230 nan 0.000 0.433 37 E N 0.275 120.518 120.200 0.070 0.000 2.049 37 E HA -0.262 4.088 4.350 0.000 0.000 0.198 37 E C 1.945 178.584 176.600 0.065 0.000 1.007 37 E CA 1.526 57.961 56.400 0.059 0.000 0.809 37 E CB -0.359 29.363 29.700 0.036 0.000 0.749 37 E HN 0.366 nan 8.360 nan 0.000 0.450 38 N N -0.473 118.267 118.700 0.066 0.000 2.069 38 N HA -0.239 4.501 4.740 0.000 0.000 0.191 38 N C 1.972 177.518 175.510 0.060 0.000 1.031 38 N CA 1.557 54.638 53.050 0.051 0.000 0.852 38 N CB -0.563 37.953 38.487 0.048 0.000 1.018 38 N HN 0.266 nan 8.380 nan 0.000 0.423 39 Y N 2.012 122.312 120.300 -0.000 0.000 2.030 39 Y HA -0.318 4.232 4.550 -0.000 0.000 0.272 39 Y C 2.769 178.669 175.900 -0.000 0.000 1.185 39 Y CA 2.852 60.952 58.100 -0.000 0.000 1.120 39 Y CB -0.594 37.866 38.460 -0.000 0.000 0.955 39 Y HN 0.125 nan 8.280 nan 0.000 0.495 40 K N 0.533 121.006 120.400 0.121 0.000 1.987 40 K HA -0.338 3.982 4.320 0.000 0.000 0.216 40 K C 2.358 178.929 176.600 -0.048 0.000 1.051 40 K CA 2.285 58.597 56.287 0.042 0.000 0.942 40 K CB -0.493 32.065 32.500 0.096 0.000 0.722 40 K HN 0.338 nan 8.250 nan 0.000 0.444 41 K N -0.220 120.167 120.400 -0.021 0.000 2.127 41 K HA -0.205 4.115 4.320 0.000 0.000 0.212 41 K C 2.006 178.565 176.600 -0.067 0.000 1.050 41 K CA 2.101 58.369 56.287 -0.032 0.000 0.929 41 K CB -0.693 31.797 32.500 -0.017 0.000 0.715 41 K HN 0.443 nan 8.250 nan 0.000 0.457 42 G N -0.108 108.624 108.800 -0.114 0.000 2.462 42 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 42 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 42 G C 0.903 175.710 174.900 -0.155 0.000 1.121 42 G CA 0.447 45.459 45.100 -0.145 0.000 0.758 42 G HN 0.335 nan 8.290 nan 0.000 0.559 43 Q N 0.345 120.041 119.800 -0.174 0.000 2.414 43 Q HA 0.328 4.668 4.340 0.000 0.000 0.286 43 Q C 0.392 176.351 176.000 -0.069 0.000 0.941 43 Q CA 0.041 55.765 55.803 -0.132 0.000 0.951 43 Q CB 0.107 28.761 28.738 -0.140 0.000 1.188 43 Q HN 0.372 nan 8.270 nan 0.000 0.418 44 E N -0.241 119.924 120.200 -0.058 0.000 2.504 44 E HA 0.274 4.624 4.350 0.000 0.000 0.235 44 E C -0.360 176.222 176.600 -0.031 0.000 0.827 44 E CA -0.601 55.777 56.400 -0.036 0.000 0.903 44 E CB 0.897 30.580 29.700 -0.029 0.000 1.622 44 E HN 0.255 nan 8.360 nan 0.000 0.392 45 K N 0.000 120.387 120.400 -0.022 0.000 0.000 45 K HA 0.000 4.320 4.320 0.000 0.000 0.000 45 K CA 0.000 56.276 56.287 -0.018 0.000 0.000 45 K CB 0.000 32.492 32.500 -0.014 0.000 0.000 45 K HN 0.000 nan 8.250 nan 0.000 0.000