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_D DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KGQ 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.009 121.411 120.400 0.003 0.000 3.262 2 K HA 0.436 4.756 4.320 0.000 0.000 0.166 2 K C -1.182 175.420 176.600 0.003 0.000 1.091 2 K CA -0.301 55.987 56.287 0.003 0.000 0.798 2 K CB 0.475 32.977 32.500 0.002 0.000 0.953 2 K HN 0.544 nan 8.250 nan 0.000 0.588 3 K N 1.472 121.874 120.400 0.003 0.000 2.237 3 K HA 0.291 4.611 4.320 0.000 0.000 0.270 3 K C -0.078 176.524 176.600 0.003 0.000 1.015 3 K CA -0.291 55.998 56.287 0.003 0.000 0.949 3 K CB 0.940 33.442 32.500 0.003 0.000 0.976 3 K HN 0.279 nan 8.250 nan 0.000 0.472 4 R N 1.923 122.424 120.500 0.002 0.000 2.668 4 R HA 0.673 5.013 4.340 0.000 0.000 0.279 4 R C -0.541 175.760 176.300 0.001 0.000 0.976 4 R CA -0.888 55.213 56.100 0.001 0.000 0.978 4 R CB 0.969 31.270 30.300 0.001 0.000 1.133 4 R HN 0.583 nan 8.270 nan 0.000 0.484 5 L N -2.837 118.386 121.223 0.001 0.000 2.869 5 L HA 0.590 4.930 4.340 0.000 0.000 0.265 5 L C -1.335 175.535 176.870 -0.001 0.000 1.011 5 L CA -0.964 53.876 54.840 0.000 0.000 0.913 5 L CB 2.464 44.523 42.059 0.001 0.000 1.490 5 L HN 0.410 nan 8.230 nan 0.000 0.410 6 T N 2.885 117.438 114.554 -0.001 0.000 2.807 6 T HA 0.750 5.100 4.350 0.000 0.000 0.279 6 T C -0.224 174.474 174.700 -0.003 0.000 0.993 6 T CA -0.391 61.707 62.100 -0.002 0.000 0.970 6 T CB 1.366 70.233 68.868 -0.002 0.000 0.950 6 T HN 0.675 nan 8.240 nan 0.000 0.441 7 I N -0.364 120.203 120.570 -0.005 0.000 3.023 7 I HA 0.836 5.006 4.170 0.000 0.000 0.312 7 I C -0.712 175.401 176.117 -0.008 0.000 1.056 7 I CA -0.914 60.382 61.300 -0.007 0.000 1.033 7 I CB 2.444 40.439 38.000 -0.009 0.000 1.233 7 I HN 0.352 nan 8.210 nan 0.000 0.462 8 T N 4.350 118.899 114.554 -0.009 0.000 2.841 8 T HA 0.674 5.024 4.350 0.000 0.000 0.285 8 T C -0.426 174.267 174.700 -0.012 0.000 0.991 8 T CA -0.436 61.658 62.100 -0.009 0.000 0.966 8 T CB 1.304 70.168 68.868 -0.008 0.000 0.962 8 T HN 0.387 nan 8.240 nan 0.000 0.438 9 L N 1.924 123.140 121.223 -0.012 0.000 2.350 9 L HA 0.614 4.954 4.340 0.000 0.000 0.260 9 L C 0.414 177.276 176.870 -0.013 0.000 1.015 9 L CA -1.304 53.528 54.840 -0.015 0.000 0.821 9 L CB 2.287 44.336 42.059 -0.017 0.000 1.370 9 L HN 0.694 nan 8.230 nan 0.000 0.416 10 S N -0.883 114.808 115.700 -0.015 0.000 2.510 10 S HA 0.073 4.543 4.470 0.000 0.000 0.279 10 S C 0.802 175.395 174.600 -0.012 0.000 1.284 10 S CA -0.451 57.741 58.200 -0.013 0.000 1.059 10 S CB 1.296 64.487 63.200 -0.014 0.000 0.901 10 S HN 0.776 nan 8.310 nan 0.000 0.491 11 E N 2.878 123.072 120.200 -0.010 0.000 2.172 11 E HA -0.329 4.021 4.350 0.000 0.000 0.213 11 E C 2.115 178.710 176.600 -0.009 0.000 1.051 11 E CA 2.318 58.713 56.400 -0.009 0.000 0.860 11 E CB -0.359 29.336 29.700 -0.007 0.000 0.755 11 E HN 0.968 nan 8.360 nan 0.000 0.462 12 S N -0.143 115.551 115.700 -0.010 0.000 2.365 12 S HA -0.229 4.241 4.470 0.000 0.000 0.221 12 S C 2.121 176.714 174.600 -0.013 0.000 1.037 12 S CA 1.763 59.957 58.200 -0.010 0.000 1.060 12 S CB -1.043 62.151 63.200 -0.011 0.000 0.974 12 S HN 0.178 nan 8.310 nan 0.000 0.427 13 V N 2.473 122.378 119.914 -0.016 0.000 2.252 13 V HA -0.190 3.930 4.120 0.000 0.000 0.249 13 V C 2.562 178.646 176.094 -0.017 0.000 1.056 13 V CA 2.115 64.403 62.300 -0.020 0.000 1.022 13 V CB -1.075 30.733 31.823 -0.025 0.000 0.641 13 V HN 0.465 nan 8.190 nan 0.000 0.445 14 L N 0.095 121.309 121.223 -0.015 0.000 1.978 14 L HA -0.269 4.071 4.340 0.000 0.000 0.218 14 L C 2.473 179.337 176.870 -0.011 0.000 1.075 14 L CA 2.364 57.196 54.840 -0.013 0.000 0.767 14 L CB -0.715 41.338 42.059 -0.011 0.000 0.890 14 L HN 0.383 nan 8.230 nan 0.000 0.434 15 E N -0.658 119.536 120.200 -0.009 0.000 2.070 15 E HA -0.310 4.040 4.350 0.000 0.000 0.197 15 E C 2.077 178.672 176.600 -0.008 0.000 1.004 15 E CA 1.658 58.053 56.400 -0.008 0.000 0.805 15 E CB -0.388 29.308 29.700 -0.007 0.000 0.744 15 E HN 0.688 nan 8.360 nan 0.000 0.451 16 N N 0.403 119.098 118.700 -0.010 0.000 2.104 16 N HA -0.213 4.527 4.740 0.000 0.000 0.190 16 N C 2.105 177.609 175.510 -0.010 0.000 1.024 16 N CA 0.722 53.766 53.050 -0.010 0.000 0.853 16 N CB -0.019 38.461 38.487 -0.012 0.000 1.008 16 N HN 0.037 nan 8.380 nan 0.000 0.424 17 L N 2.142 123.357 121.223 -0.012 0.000 1.956 17 L HA -0.201 4.139 4.340 0.000 0.000 0.216 17 L C 2.215 179.080 176.870 -0.008 0.000 1.073 17 L CA 1.891 56.724 54.840 -0.011 0.000 0.762 17 L CB -1.155 40.896 42.059 -0.013 0.000 0.889 17 L HN 0.176 nan 8.230 nan 0.000 0.433 18 E N 0.149 120.345 120.200 -0.007 0.000 2.136 18 E HA -0.347 4.003 4.350 0.000 0.000 0.208 18 E C 2.236 178.833 176.600 -0.005 0.000 1.035 18 E CA 2.068 58.465 56.400 -0.005 0.000 0.838 18 E CB -0.308 29.389 29.700 -0.005 0.000 0.748 18 E HN 0.580 nan 8.360 nan 0.000 0.459 19 K N -0.040 120.357 120.400 -0.005 0.000 1.985 19 K HA -0.120 4.200 4.320 0.000 0.000 0.210 19 K C 2.425 179.023 176.600 -0.003 0.000 1.047 19 K CA 1.599 57.884 56.287 -0.004 0.000 0.932 19 K CB -0.151 32.346 32.500 -0.004 0.000 0.716 19 K HN 0.050 nan 8.250 nan 0.000 0.439 20 M N 0.349 119.946 119.600 -0.004 0.000 2.082 20 M HA -0.243 4.237 4.480 0.000 0.000 0.258 20 M C 2.376 178.675 176.300 -0.002 0.000 1.069 20 M CA 1.898 57.196 55.300 -0.003 0.000 1.102 20 M CB -0.461 32.136 32.600 -0.004 0.000 1.336 20 M HN 0.340 nan 8.290 nan 0.000 0.404 21 A N 0.108 122.926 122.820 -0.002 0.000 1.851 21 A HA -0.212 4.108 4.320 0.000 0.000 0.216 21 A C 2.174 179.758 177.584 -0.001 0.000 1.195 21 A CA 1.932 53.968 52.037 -0.001 0.000 0.622 21 A CB -0.873 18.125 19.000 -0.002 0.000 0.831 21 A HN 0.434 nan 8.150 nan 0.000 0.444 22 R N -0.592 119.907 120.500 -0.001 0.000 2.119 22 R HA -0.237 4.103 4.340 0.000 0.000 0.246 22 R C 2.178 178.478 176.300 -0.000 0.000 1.146 22 R CA 2.139 58.238 56.100 -0.001 0.000 0.962 22 R CB -0.282 30.017 30.300 -0.001 0.000 0.863 22 R HN 0.699 nan 8.270 nan 0.000 0.442 23 E N -0.266 119.933 120.200 -0.000 0.000 2.051 23 E HA -0.140 4.210 4.350 0.000 0.000 0.192 23 E C 1.658 178.258 176.600 0.001 0.000 0.991 23 E CA 1.607 58.007 56.400 0.000 0.000 0.799 23 E CB 0.075 29.776 29.700 0.000 0.000 0.748 23 E HN 0.318 nan 8.360 nan 0.000 0.449 24 M N -0.780 118.820 119.600 0.001 0.000 2.563 24 M HA 0.184 4.664 4.480 0.000 0.000 0.231 24 M C 0.823 177.124 176.300 0.002 0.000 1.136 24 M CA 0.527 55.828 55.300 0.002 0.000 1.026 24 M CB 0.550 33.151 32.600 0.003 0.000 1.597 24 M HN 0.224 nan 8.290 nan 0.000 0.495 25 G N 2.178 110.979 108.800 0.001 0.000 2.305 25 G HA2 -0.238 3.722 3.960 0.000 0.000 0.287 25 G HA3 -0.238 3.722 3.960 0.000 0.000 0.287 25 G C -0.251 174.650 174.900 0.001 0.000 1.036 25 G CA 0.164 45.265 45.100 0.001 0.000 0.887 25 G HN 0.457 nan 8.290 nan 0.000 0.505 26 L N -0.156 121.068 121.223 0.001 0.000 2.303 26 L HA 0.721 5.061 4.340 0.000 0.000 0.266 26 L C 1.099 177.969 176.870 0.001 0.000 1.011 26 L CA -0.691 54.150 54.840 0.001 0.000 0.818 26 L CB 1.929 43.989 42.059 0.002 0.000 1.326 26 L HN 0.329 nan 8.230 nan 0.000 0.435 27 S N -0.296 115.404 115.700 0.001 0.000 2.645 27 S HA 0.298 4.768 4.470 0.000 0.000 0.266 27 S C 0.750 175.350 174.600 -0.001 0.000 1.258 27 S CA -0.837 57.363 58.200 -0.000 0.000 0.990 27 S CB 1.280 64.480 63.200 0.000 0.000 0.967 27 S HN 0.504 nan 8.310 nan 0.000 0.556 28 K N 1.197 121.596 120.400 -0.002 0.000 2.009 28 K HA -0.078 4.242 4.320 0.000 0.000 0.210 28 K C 2.425 179.023 176.600 -0.002 0.000 1.049 28 K CA 1.608 57.893 56.287 -0.003 0.000 0.929 28 K CB -1.163 31.334 32.500 -0.004 0.000 0.714 28 K HN 0.597 nan 8.250 nan 0.000 0.440 29 S N 1.409 117.108 115.700 -0.001 0.000 2.359 29 S HA -0.212 4.258 4.470 0.000 0.000 0.223 29 S C 2.227 176.828 174.600 0.002 0.000 1.039 29 S CA 1.606 59.806 58.200 0.000 0.000 1.042 29 S CB -0.435 62.766 63.200 0.001 0.000 0.915 29 S HN 0.507 nan 8.310 nan 0.000 0.439 30 A N 1.460 124.281 122.820 0.002 0.000 1.865 30 A HA -0.174 4.146 4.320 0.000 0.000 0.217 30 A C 2.140 179.727 177.584 0.004 0.000 1.191 30 A CA 2.163 54.202 52.037 0.004 0.000 0.623 30 A CB -0.792 18.210 19.000 0.003 0.000 0.826 30 A HN 0.439 nan 8.150 nan 0.000 0.444 31 M N 0.307 119.908 119.600 0.002 0.000 2.108 31 M HA -0.153 4.327 4.480 0.000 0.000 0.257 31 M C 1.830 178.131 176.300 0.002 0.000 1.071 31 M CA 1.616 56.917 55.300 0.002 0.000 1.093 31 M CB -0.766 31.833 32.600 -0.001 0.000 1.345 31 M HN 0.450 nan 8.290 nan 0.000 0.403 32 I N -1.105 119.464 120.570 -0.001 0.000 2.127 32 I HA -0.343 3.827 4.170 0.000 0.000 0.241 32 I C 2.176 178.297 176.117 0.007 0.000 1.075 32 I CA 1.574 62.873 61.300 -0.002 0.000 1.334 32 I CB -0.792 37.206 38.000 -0.004 0.000 1.040 32 I HN 0.275 nan 8.210 nan 0.000 0.405 33 S N 0.527 116.232 115.700 0.009 0.000 2.365 33 S HA -0.164 4.306 4.470 0.000 0.000 0.225 33 S C 2.077 176.690 174.600 0.021 0.000 1.039 33 S CA 1.412 59.621 58.200 0.015 0.000 1.033 33 S CB -0.453 62.754 63.200 0.012 0.000 0.887 33 S HN 0.223 nan 8.310 nan 0.000 0.447 34 V N 2.229 122.154 119.914 0.018 0.000 2.220 34 V HA -0.258 3.862 4.120 0.000 0.000 0.246 34 V C 2.704 178.818 176.094 0.035 0.000 1.049 34 V CA 1.804 64.118 62.300 0.023 0.000 1.003 34 V CB -1.486 30.347 31.823 0.017 0.000 0.634 34 V HN 0.555 nan 8.190 nan 0.000 0.444 35 A N -0.103 122.734 122.820 0.028 0.000 1.894 35 A HA -0.313 4.007 4.320 0.000 0.000 0.220 35 A C 2.222 179.851 177.584 0.075 0.000 1.237 35 A CA 2.741 54.799 52.037 0.035 0.000 0.660 35 A CB -0.944 18.057 19.000 0.002 0.000 0.835 35 A HN 0.497 nan 8.150 nan 0.000 0.461 36 L N -1.075 120.185 121.223 0.062 0.000 1.956 36 L HA -0.259 4.081 4.340 0.000 0.000 0.216 36 L C 2.858 179.797 176.870 0.115 0.000 1.073 36 L CA 1.884 56.783 54.840 0.098 0.000 0.762 36 L CB -0.786 41.309 42.059 0.060 0.000 0.889 36 L HN 0.405 nan 8.230 nan 0.000 0.433 37 E N -0.034 120.207 120.200 0.068 0.000 2.070 37 E HA -0.256 4.094 4.350 0.000 0.000 0.197 37 E C 1.841 178.473 176.600 0.055 0.000 1.004 37 E CA 1.233 57.663 56.400 0.050 0.000 0.805 37 E CB -0.821 28.898 29.700 0.031 0.000 0.744 37 E HN 0.469 nan 8.360 nan 0.000 0.451 38 N N 0.364 119.105 118.700 0.067 0.000 2.025 38 N HA -0.223 4.517 4.740 0.000 0.000 0.194 38 N C 1.974 177.546 175.510 0.103 0.000 1.044 38 N CA 1.359 54.451 53.050 0.069 0.000 0.851 38 N CB -0.454 38.076 38.487 0.071 0.000 1.036 38 N HN 0.145 nan 8.380 nan 0.000 0.422 39 Y N 2.091 122.391 120.300 -0.000 0.000 2.069 39 Y HA -0.241 4.309 4.550 -0.000 0.000 0.278 39 Y C 2.688 178.588 175.900 -0.000 0.000 1.175 39 Y CA 2.310 60.410 58.100 -0.000 0.000 1.134 39 Y CB -0.684 37.776 38.460 -0.000 0.000 0.965 39 Y HN 0.096 nan 8.280 nan 0.000 0.498 40 K N 0.888 121.272 120.400 -0.027 0.000 2.074 40 K HA -0.193 4.127 4.320 0.000 0.000 0.209 40 K C 0.118 176.638 176.600 -0.133 0.000 1.048 40 K CA 1.447 57.658 56.287 -0.126 0.000 0.926 40 K CB -0.236 32.250 32.500 -0.023 0.000 0.713 40 K HN 0.227 nan 8.250 nan 0.000 0.444 41 K N -0.046 120.314 120.400 -0.068 0.000 2.292 41 K HA 0.114 4.434 4.320 0.000 0.000 0.290 41 K C 0.232 176.788 176.600 -0.073 0.000 1.083 41 K CA 0.389 56.642 56.287 -0.056 0.000 0.918 41 K CB 1.055 33.542 32.500 -0.021 0.000 1.089 41 K HN 0.483 nan 8.250 nan 0.000 0.473 42 G N 2.211 110.953 108.800 -0.097 0.000 2.201 42 G HA2 -0.266 3.694 3.960 0.000 0.000 0.212 42 G HA3 -0.266 3.694 3.960 0.000 0.000 0.212 42 G C -0.160 174.637 174.900 -0.172 0.000 0.994 42 G CA -0.244 44.800 45.100 -0.094 0.000 0.644 42 G HN 0.598 nan 8.290 nan 0.000 0.508 43 Q N 0.000 119.622 119.800 -0.297 0.000 2.315 43 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 43 Q CA 0.000 55.511 55.803 -0.486 0.000 1.022 43 Q CB 0.000 28.584 28.738 -0.256 0.000 1.108 43 Q HN 0.000 nan 8.270 nan 0.000 0.481