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_L DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KGQE 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 0.164 120.565 120.400 0.000 0.000 1.874 2 K HA 0.054 4.374 4.320 0.000 0.000 0.148 2 K C -1.053 175.547 176.600 -0.000 0.000 1.516 2 K CA -0.593 55.694 56.287 0.001 0.000 0.399 2 K CB -0.638 31.863 32.500 0.001 0.000 2.739 2 K HN 0.120 nan 8.250 nan 0.000 0.550 3 K N 1.378 121.777 120.400 -0.000 0.000 2.534 3 K HA -0.173 4.147 4.320 0.000 0.000 0.260 3 K C -0.672 175.927 176.600 -0.002 0.000 1.026 3 K CA 0.705 56.991 56.287 -0.001 0.000 1.101 3 K CB 0.249 32.748 32.500 -0.001 0.000 0.759 3 K HN 0.540 nan 8.250 nan 0.000 0.454 4 R N 1.033 121.531 120.500 -0.002 0.000 2.787 4 R HA 0.708 5.048 4.340 0.000 0.000 0.271 4 R C -0.342 175.955 176.300 -0.004 0.000 0.993 4 R CA -1.088 55.010 56.100 -0.003 0.000 0.993 4 R CB 1.272 31.570 30.300 -0.003 0.000 1.155 4 R HN 0.749 nan 8.270 nan 0.000 0.486 5 L N -0.858 120.362 121.223 -0.005 0.000 2.612 5 L HA 0.452 4.792 4.340 0.000 0.000 0.256 5 L C -1.561 175.304 176.870 -0.007 0.000 0.949 5 L CA -0.418 54.418 54.840 -0.006 0.000 0.867 5 L CB 2.756 44.810 42.059 -0.008 0.000 1.417 5 L HN 0.502 nan 8.230 nan 0.000 0.414 6 T N 5.019 119.568 114.554 -0.008 0.000 2.797 6 T HA 0.728 5.078 4.350 0.000 0.000 0.279 6 T C -0.166 174.528 174.700 -0.010 0.000 0.991 6 T CA -0.266 61.829 62.100 -0.008 0.000 0.979 6 T CB 1.229 70.093 68.868 -0.007 0.000 0.943 6 T HN 0.668 nan 8.240 nan 0.000 0.444 7 I N -0.586 119.977 120.570 -0.011 0.000 3.457 7 I HA 0.903 5.073 4.170 0.000 0.000 0.307 7 I C -0.849 175.260 176.117 -0.012 0.000 1.138 7 I CA -1.258 60.034 61.300 -0.013 0.000 0.974 7 I CB 2.509 40.499 38.000 -0.017 0.000 1.324 7 I HN 0.554 nan 8.210 nan 0.000 0.485 8 T N 0.955 115.500 114.554 -0.014 0.000 2.916 8 T HA 0.764 5.114 4.350 0.000 0.000 0.298 8 T C -0.731 173.960 174.700 -0.014 0.000 1.031 8 T CA -0.630 61.463 62.100 -0.012 0.000 0.993 8 T CB 1.732 70.594 68.868 -0.011 0.000 1.045 8 T HN 0.583 nan 8.240 nan 0.000 0.454 9 L N 1.068 122.284 121.223 -0.013 0.000 2.327 9 L HA 0.631 4.971 4.340 0.000 0.000 0.258 9 L C 0.053 176.917 176.870 -0.011 0.000 1.024 9 L CA -1.269 53.563 54.840 -0.013 0.000 0.825 9 L CB 2.460 44.511 42.059 -0.014 0.000 1.386 9 L HN 0.667 nan 8.230 nan 0.000 0.417 10 S N 0.042 115.736 115.700 -0.010 0.000 2.549 10 S HA 0.056 4.526 4.470 0.000 0.000 0.279 10 S C 0.932 175.528 174.600 -0.007 0.000 1.321 10 S CA -0.482 57.713 58.200 -0.008 0.000 1.054 10 S CB 1.299 64.495 63.200 -0.008 0.000 0.899 10 S HN 0.632 nan 8.310 nan 0.000 0.497 11 E N 1.990 122.187 120.200 -0.005 0.000 2.114 11 E HA -0.249 4.101 4.350 0.000 0.000 0.199 11 E C 2.303 178.901 176.600 -0.004 0.000 1.008 11 E CA 1.748 58.145 56.400 -0.004 0.000 0.810 11 E CB -0.172 29.526 29.700 -0.003 0.000 0.739 11 E HN 0.804 nan 8.360 nan 0.000 0.456 12 S N 0.282 115.980 115.700 -0.004 0.000 2.351 12 S HA -0.172 4.298 4.470 0.000 0.000 0.220 12 S C 2.206 176.804 174.600 -0.003 0.000 1.035 12 S CA 1.645 59.843 58.200 -0.003 0.000 1.031 12 S CB -0.820 62.379 63.200 -0.002 0.000 0.928 12 S HN 0.106 nan 8.310 nan 0.000 0.433 13 V N 2.531 122.442 119.914 -0.005 0.000 2.255 13 V HA -0.148 3.972 4.120 0.000 0.000 0.247 13 V C 2.589 178.679 176.094 -0.006 0.000 1.051 13 V CA 1.929 64.225 62.300 -0.007 0.000 1.018 13 V CB -1.183 30.634 31.823 -0.010 0.000 0.641 13 V HN 0.531 nan 8.190 nan 0.000 0.445 14 L N 0.418 121.636 121.223 -0.007 0.000 1.963 14 L HA -0.248 4.092 4.340 0.000 0.000 0.220 14 L C 2.356 179.224 176.870 -0.004 0.000 1.076 14 L CA 2.568 57.404 54.840 -0.006 0.000 0.772 14 L CB -1.039 41.017 42.059 -0.006 0.000 0.892 14 L HN 0.443 nan 8.230 nan 0.000 0.435 15 E N -0.443 119.755 120.200 -0.003 0.000 2.072 15 E HA -0.391 3.959 4.350 0.000 0.000 0.218 15 E C 2.067 178.667 176.600 -0.001 0.000 1.051 15 E CA 2.092 58.491 56.400 -0.002 0.000 0.880 15 E CB -0.394 29.305 29.700 -0.002 0.000 0.783 15 E HN 0.693 nan 8.360 nan 0.000 0.473 16 N N -0.015 118.684 118.700 -0.001 0.000 2.137 16 N HA -0.211 4.529 4.740 0.000 0.000 0.190 16 N C 1.800 177.310 175.510 -0.000 0.000 1.017 16 N CA 1.331 54.381 53.050 -0.000 0.000 0.859 16 N CB -0.303 38.185 38.487 0.001 0.000 1.002 16 N HN 0.190 nan 8.380 nan 0.000 0.428 17 L N 1.152 122.374 121.223 -0.002 0.000 1.970 17 L HA -0.107 4.233 4.340 0.000 0.000 0.212 17 L C 1.913 178.783 176.870 -0.001 0.000 1.071 17 L CA 1.920 56.759 54.840 -0.002 0.000 0.751 17 L CB -1.376 40.680 42.059 -0.005 0.000 0.889 17 L HN 0.263 nan 8.230 nan 0.000 0.432 18 E N -0.308 119.891 120.200 -0.002 0.000 2.114 18 E HA -0.313 4.037 4.350 0.000 0.000 0.199 18 E C 2.130 178.730 176.600 0.000 0.000 1.008 18 E CA 1.915 58.315 56.400 -0.001 0.000 0.810 18 E CB -0.270 29.429 29.700 -0.001 0.000 0.739 18 E HN 0.510 nan 8.360 nan 0.000 0.456 19 K N 0.795 121.195 120.400 0.000 0.000 1.971 19 K HA -0.244 4.076 4.320 0.000 0.000 0.221 19 K C 2.129 178.730 176.600 0.002 0.000 1.050 19 K CA 2.206 58.494 56.287 0.001 0.000 0.967 19 K CB -0.231 32.270 32.500 0.001 0.000 0.733 19 K HN 0.093 nan 8.250 nan 0.000 0.445 20 M N 0.537 120.138 119.600 0.003 0.000 2.144 20 M HA -0.193 4.287 4.480 0.000 0.000 0.260 20 M C 2.464 178.766 176.300 0.003 0.000 1.067 20 M CA 1.771 57.073 55.300 0.004 0.000 1.095 20 M CB -0.603 32.000 32.600 0.005 0.000 1.365 20 M HN 0.385 nan 8.290 nan 0.000 0.406 21 A N 0.879 123.701 122.820 0.002 0.000 1.845 21 A HA -0.171 4.149 4.320 0.000 0.000 0.215 21 A C 2.181 179.766 177.584 0.002 0.000 1.195 21 A CA 1.841 53.879 52.037 0.002 0.000 0.616 21 A CB -0.669 18.332 19.000 0.001 0.000 0.832 21 A HN 0.386 nan 8.150 nan 0.000 0.443 22 R N -0.081 120.420 120.500 0.001 0.000 2.115 22 R HA -0.199 4.141 4.340 0.000 0.000 0.239 22 R C 2.191 178.492 176.300 0.002 0.000 1.133 22 R CA 2.165 58.266 56.100 0.001 0.000 0.935 22 R CB -0.476 29.825 30.300 0.001 0.000 0.853 22 R HN 0.744 nan 8.270 nan 0.000 0.433 23 E N -0.252 119.949 120.200 0.002 0.000 2.118 23 E HA -0.216 4.134 4.350 0.000 0.000 0.195 23 E C 1.808 178.410 176.600 0.003 0.000 0.992 23 E CA 1.273 57.675 56.400 0.003 0.000 0.804 23 E CB -0.115 29.587 29.700 0.003 0.000 0.741 23 E HN 0.321 nan 8.360 nan 0.000 0.458 24 M N -0.590 119.012 119.600 0.003 0.000 2.561 24 M HA 0.092 4.572 4.480 0.000 0.000 0.238 24 M C 0.739 177.041 176.300 0.003 0.000 1.131 24 M CA 0.470 55.772 55.300 0.004 0.000 1.046 24 M CB 0.667 33.270 32.600 0.005 0.000 1.532 24 M HN 0.292 nan 8.290 nan 0.000 0.497 25 G N 1.700 110.502 108.800 0.003 0.000 2.198 25 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 25 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 25 G C -0.264 174.637 174.900 0.002 0.000 1.025 25 G CA 0.080 45.182 45.100 0.002 0.000 0.769 25 G HN 0.431 nan 8.290 nan 0.000 0.507 26 L N 0.484 121.709 121.223 0.003 0.000 2.330 26 L HA 0.714 5.054 4.340 0.000 0.000 0.271 26 L C 1.170 178.041 176.870 0.002 0.000 1.013 26 L CA -0.522 54.319 54.840 0.003 0.000 0.816 26 L CB 1.911 43.972 42.059 0.003 0.000 1.287 26 L HN 0.350 nan 8.230 nan 0.000 0.435 27 S N 0.485 116.186 115.700 0.001 0.000 2.600 27 S HA 0.172 4.642 4.470 0.000 0.000 0.265 27 S C 0.893 175.493 174.600 0.000 0.000 1.325 27 S CA -0.364 57.836 58.200 0.000 0.000 1.002 27 S CB 1.075 64.275 63.200 0.000 0.000 0.921 27 S HN 0.677 nan 8.310 nan 0.000 0.554 28 K N 1.009 121.408 120.400 -0.001 0.000 2.032 28 K HA -0.106 4.214 4.320 0.000 0.000 0.209 28 K C 2.521 179.120 176.600 -0.002 0.000 1.048 28 K CA 1.825 58.111 56.287 -0.002 0.000 0.927 28 K CB -0.591 31.907 32.500 -0.003 0.000 0.712 28 K HN 0.634 nan 8.250 nan 0.000 0.441 29 S N 0.291 115.990 115.700 -0.002 0.000 2.365 29 S HA -0.239 4.231 4.470 0.000 0.000 0.225 29 S C 1.948 176.548 174.600 -0.001 0.000 1.039 29 S CA 1.451 59.650 58.200 -0.002 0.000 1.033 29 S CB -0.315 62.884 63.200 -0.002 0.000 0.887 29 S HN 0.497 nan 8.310 nan 0.000 0.447 30 A N 1.121 123.941 122.820 0.001 0.000 1.858 30 A HA -0.124 4.196 4.320 0.000 0.000 0.216 30 A C 2.109 179.696 177.584 0.004 0.000 1.190 30 A CA 1.991 54.030 52.037 0.003 0.000 0.617 30 A CB -0.779 18.223 19.000 0.003 0.000 0.827 30 A HN 0.450 nan 8.150 nan 0.000 0.443 31 M N 0.297 119.899 119.600 0.003 0.000 2.113 31 M HA -0.200 4.280 4.480 0.000 0.000 0.255 31 M C 1.886 178.189 176.300 0.004 0.000 1.073 31 M CA 1.904 57.207 55.300 0.004 0.000 1.091 31 M CB -0.689 31.913 32.600 0.002 0.000 1.309 31 M HN 0.448 nan 8.290 nan 0.000 0.407 32 I N -1.210 119.360 120.570 -0.000 0.000 2.127 32 I HA -0.360 3.810 4.170 0.000 0.000 0.241 32 I C 2.276 178.393 176.117 0.001 0.000 1.075 32 I CA 1.653 62.950 61.300 -0.004 0.000 1.334 32 I CB -0.763 37.231 38.000 -0.010 0.000 1.040 32 I HN 0.301 nan 8.210 nan 0.000 0.405 33 S N 0.373 116.075 115.700 0.003 0.000 2.374 33 S HA -0.161 4.309 4.470 0.000 0.000 0.227 33 S C 2.080 176.690 174.600 0.017 0.000 1.037 33 S CA 1.387 59.592 58.200 0.008 0.000 1.024 33 S CB -0.326 62.878 63.200 0.007 0.000 0.861 33 S HN 0.222 nan 8.310 nan 0.000 0.456 34 V N 2.045 121.968 119.914 0.016 0.000 2.220 34 V HA -0.269 3.851 4.120 0.000 0.000 0.246 34 V C 2.673 178.787 176.094 0.033 0.000 1.049 34 V CA 1.899 64.212 62.300 0.022 0.000 1.003 34 V CB -1.391 30.442 31.823 0.017 0.000 0.634 34 V HN 0.559 nan 8.190 nan 0.000 0.444 35 A N -0.296 122.543 122.820 0.031 0.000 1.884 35 A HA -0.253 4.067 4.320 0.000 0.000 0.219 35 A C 2.246 179.876 177.584 0.077 0.000 1.197 35 A CA 2.418 54.484 52.037 0.048 0.000 0.637 35 A CB -0.752 18.264 19.000 0.026 0.000 0.827 35 A HN 0.500 nan 8.150 nan 0.000 0.450 36 L N -1.018 120.233 121.223 0.047 0.000 1.970 36 L HA -0.231 4.109 4.340 0.000 0.000 0.212 36 L C 2.836 179.773 176.870 0.111 0.000 1.071 36 L CA 1.682 56.560 54.840 0.063 0.000 0.751 36 L CB -0.715 41.355 42.059 0.018 0.000 0.889 36 L HN 0.372 nan 8.230 nan 0.000 0.432 37 E N 0.160 120.402 120.200 0.069 0.000 2.048 37 E HA -0.295 4.055 4.350 0.000 0.000 0.202 37 E C 1.894 178.536 176.600 0.071 0.000 1.021 37 E CA 1.533 57.969 56.400 0.060 0.000 0.825 37 E CB -0.760 28.962 29.700 0.037 0.000 0.756 37 E HN 0.430 nan 8.360 nan 0.000 0.454 38 N N 0.332 119.074 118.700 0.070 0.000 2.018 38 N HA -0.234 4.506 4.740 0.000 0.000 0.196 38 N C 2.019 177.577 175.510 0.080 0.000 1.043 38 N CA 1.698 54.785 53.050 0.061 0.000 0.856 38 N CB -0.594 37.928 38.487 0.059 0.000 1.042 38 N HN 0.227 nan 8.380 nan 0.000 0.423 39 Y N 1.895 122.195 120.300 -0.000 0.000 2.069 39 Y HA -0.294 4.256 4.550 -0.000 0.000 0.278 39 Y C 2.745 178.645 175.900 -0.000 0.000 1.175 39 Y CA 2.716 60.816 58.100 -0.000 0.000 1.134 39 Y CB -0.493 37.967 38.460 -0.000 0.000 0.965 39 Y HN 0.126 nan 8.280 nan 0.000 0.498 40 K N 0.422 120.917 120.400 0.158 0.000 1.969 40 K HA -0.322 3.998 4.320 0.000 0.000 0.216 40 K C 2.292 178.862 176.600 -0.051 0.000 1.048 40 K CA 2.078 58.397 56.287 0.053 0.000 0.948 40 K CB -0.451 32.112 32.500 0.106 0.000 0.726 40 K HN 0.152 nan 8.250 nan 0.000 0.442 41 K N 0.176 120.567 120.400 -0.015 0.000 2.097 41 K HA -0.197 4.123 4.320 0.000 0.000 0.214 41 K C 1.844 178.406 176.600 -0.062 0.000 1.052 41 K CA 2.196 58.467 56.287 -0.027 0.000 0.932 41 K CB -1.104 31.390 32.500 -0.011 0.000 0.716 41 K HN 0.476 nan 8.250 nan 0.000 0.455 42 G N -0.123 108.619 108.800 -0.096 0.000 2.701 42 G HA2 -0.359 3.601 3.960 0.000 0.000 0.215 42 G HA3 -0.359 3.601 3.960 0.000 0.000 0.215 42 G C 1.332 176.140 174.900 -0.152 0.000 1.297 42 G CA 1.117 46.141 45.100 -0.126 0.000 0.807 42 G HN 0.426 nan 8.290 nan 0.000 0.608 43 Q N 0.787 120.434 119.800 -0.256 0.000 2.231 43 Q HA -0.186 4.154 4.340 0.000 0.000 0.217 43 Q C 1.597 177.528 176.000 -0.115 0.000 1.013 43 Q CA 1.710 57.377 55.803 -0.225 0.000 0.917 43 Q CB -0.414 28.148 28.738 -0.293 0.000 0.968 43 Q HN 0.752 nan 8.270 nan 0.000 0.414 44 E N 0.000 120.149 120.200 -0.085 0.000 0.000 44 E HA 0.000 4.350 4.350 0.000 0.000 0.000 44 E CA 0.000 56.371 56.400 -0.048 0.000 0.000 44 E CB 0.000 29.680 29.700 -0.033 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000