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_E 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.618 122.019 120.400 0.002 0.000 2.543 2 K HA 0.565 4.885 4.320 0.000 0.000 0.255 2 K C -1.732 174.869 176.600 0.002 0.000 0.934 2 K CA -0.790 55.499 56.287 0.003 0.000 0.810 2 K CB 1.814 34.315 32.500 0.003 0.000 1.315 2 K HN 0.444 nan 8.250 nan 0.000 0.433 3 K N 1.193 121.594 120.400 0.002 0.000 2.354 3 K HA 0.633 4.953 4.320 0.000 0.000 0.238 3 K C -0.520 176.081 176.600 0.001 0.000 1.068 3 K CA -1.289 54.999 56.287 0.001 0.000 0.925 3 K CB 1.196 33.697 32.500 0.001 0.000 1.286 3 K HN 0.533 nan 8.250 nan 0.000 0.500 4 R N -0.090 120.410 120.500 0.000 0.000 2.873 4 R HA 0.670 5.010 4.340 0.000 0.000 0.264 4 R C -1.129 175.170 176.300 -0.001 0.000 1.026 4 R CA -1.131 54.969 56.100 -0.001 0.000 1.002 4 R CB 1.441 31.741 30.300 -0.001 0.000 1.174 4 R HN 0.634 nan 8.270 nan 0.000 0.488 5 L N -0.871 120.351 121.223 -0.002 0.000 2.556 5 L HA 0.422 4.762 4.340 0.000 0.000 0.257 5 L C -1.466 175.401 176.870 -0.004 0.000 0.955 5 L CA -0.189 54.649 54.840 -0.003 0.000 0.850 5 L CB 2.879 44.936 42.059 -0.003 0.000 1.398 5 L HN 0.574 nan 8.230 nan 0.000 0.412 6 T N 5.107 119.658 114.554 -0.005 0.000 2.797 6 T HA 0.755 5.105 4.350 0.000 0.000 0.279 6 T C -0.221 174.474 174.700 -0.007 0.000 0.991 6 T CA -0.233 61.864 62.100 -0.006 0.000 0.979 6 T CB 1.019 69.885 68.868 -0.005 0.000 0.943 6 T HN 0.652 nan 8.240 nan 0.000 0.444 7 I N -0.576 119.989 120.570 -0.008 0.000 3.457 7 I HA 0.881 5.051 4.170 0.000 0.000 0.307 7 I C -0.812 175.299 176.117 -0.011 0.000 1.138 7 I CA -1.325 59.968 61.300 -0.011 0.000 0.974 7 I CB 2.509 40.501 38.000 -0.014 0.000 1.324 7 I HN 0.597 nan 8.210 nan 0.000 0.485 8 T N 0.681 115.228 114.554 -0.013 0.000 2.921 8 T HA 0.771 5.121 4.350 0.000 0.000 0.297 8 T C -0.849 173.842 174.700 -0.015 0.000 1.013 8 T CA -0.632 61.461 62.100 -0.012 0.000 0.990 8 T CB 1.642 70.504 68.868 -0.011 0.000 1.023 8 T HN 0.602 nan 8.240 nan 0.000 0.447 9 L N 1.384 122.599 121.223 -0.014 0.000 2.371 9 L HA 0.601 4.941 4.340 0.000 0.000 0.262 9 L C 0.130 176.993 176.870 -0.013 0.000 1.006 9 L CA -1.267 53.564 54.840 -0.016 0.000 0.818 9 L CB 2.516 44.565 42.059 -0.017 0.000 1.354 9 L HN 0.659 nan 8.230 nan 0.000 0.415 10 S N 0.942 116.634 115.700 -0.014 0.000 2.533 10 S HA -0.014 4.456 4.470 0.000 0.000 0.282 10 S C 0.982 175.576 174.600 -0.010 0.000 1.304 10 S CA -0.327 57.866 58.200 -0.011 0.000 1.063 10 S CB 1.103 64.296 63.200 -0.011 0.000 0.881 10 S HN 0.619 nan 8.310 nan 0.000 0.493 11 E N 2.904 123.100 120.200 -0.008 0.000 2.136 11 E HA -0.236 4.114 4.350 0.000 0.000 0.202 11 E C 2.284 178.880 176.600 -0.007 0.000 1.019 11 E CA 2.034 58.430 56.400 -0.007 0.000 0.819 11 E CB -0.470 29.226 29.700 -0.005 0.000 0.739 11 E HN 0.773 nan 8.360 nan 0.000 0.458 12 S N -0.299 115.397 115.700 -0.007 0.000 2.353 12 S HA -0.160 4.310 4.470 0.000 0.000 0.222 12 S C 2.288 176.884 174.600 -0.008 0.000 1.035 12 S CA 1.995 60.191 58.200 -0.006 0.000 1.025 12 S CB -0.918 62.278 63.200 -0.006 0.000 0.902 12 S HN 0.111 nan 8.310 nan 0.000 0.440 13 V N 2.920 122.828 119.914 -0.010 0.000 2.287 13 V HA -0.122 3.998 4.120 0.000 0.000 0.248 13 V C 2.648 178.735 176.094 -0.011 0.000 1.053 13 V CA 1.791 64.084 62.300 -0.012 0.000 1.027 13 V CB -1.195 30.617 31.823 -0.017 0.000 0.646 13 V HN 0.525 nan 8.190 nan 0.000 0.447 14 L N 0.444 121.660 121.223 -0.011 0.000 1.990 14 L HA -0.223 4.117 4.340 0.000 0.000 0.213 14 L C 2.541 179.407 176.870 -0.007 0.000 1.072 14 L CA 2.290 57.125 54.840 -0.009 0.000 0.755 14 L CB -1.065 40.989 42.059 -0.008 0.000 0.889 14 L HN 0.468 nan 8.230 nan 0.000 0.432 15 E N -0.134 120.063 120.200 -0.006 0.000 2.055 15 E HA -0.326 4.024 4.350 0.000 0.000 0.209 15 E C 2.006 178.604 176.600 -0.004 0.000 1.036 15 E CA 1.801 58.198 56.400 -0.005 0.000 0.849 15 E CB -0.363 29.334 29.700 -0.004 0.000 0.767 15 E HN 0.566 nan 8.360 nan 0.000 0.461 16 N N 1.107 119.805 118.700 -0.005 0.000 2.061 16 N HA -0.192 4.548 4.740 0.000 0.000 0.193 16 N C 2.088 177.595 175.510 -0.004 0.000 1.030 16 N CA 1.198 54.246 53.050 -0.004 0.000 0.856 16 N CB -0.233 38.251 38.487 -0.004 0.000 1.023 16 N HN 0.100 nan 8.380 nan 0.000 0.424 17 L N 2.088 123.307 121.223 -0.006 0.000 1.970 17 L HA -0.167 4.173 4.340 0.000 0.000 0.212 17 L C 2.364 179.232 176.870 -0.004 0.000 1.071 17 L CA 2.159 56.996 54.840 -0.006 0.000 0.751 17 L CB -1.499 40.555 42.059 -0.008 0.000 0.889 17 L HN 0.111 nan 8.230 nan 0.000 0.432 18 E N 0.224 120.422 120.200 -0.004 0.000 2.114 18 E HA -0.317 4.033 4.350 0.000 0.000 0.199 18 E C 2.284 178.884 176.600 -0.002 0.000 1.008 18 E CA 2.143 58.542 56.400 -0.003 0.000 0.810 18 E CB -0.369 29.329 29.700 -0.003 0.000 0.739 18 E HN 0.598 nan 8.360 nan 0.000 0.456 19 K N -0.592 119.807 120.400 -0.002 0.000 1.985 19 K HA -0.147 4.173 4.320 0.000 0.000 0.210 19 K C 2.291 178.891 176.600 0.000 0.000 1.047 19 K CA 1.919 58.205 56.287 -0.001 0.000 0.932 19 K CB -0.228 32.272 32.500 -0.001 0.000 0.716 19 K HN 0.189 nan 8.250 nan 0.000 0.439 20 M N 0.384 119.984 119.600 0.000 0.000 2.108 20 M HA -0.199 4.281 4.480 0.000 0.000 0.261 20 M C 2.411 178.712 176.300 0.002 0.000 1.066 20 M CA 1.702 57.003 55.300 0.002 0.000 1.107 20 M CB -0.515 32.086 32.600 0.002 0.000 1.356 20 M HN 0.321 nan 8.290 nan 0.000 0.406 21 A N 0.447 123.267 122.820 0.001 0.000 1.841 21 A HA -0.218 4.102 4.320 0.000 0.000 0.216 21 A C 2.212 179.797 177.584 0.001 0.000 1.199 21 A CA 1.999 54.037 52.037 0.001 0.000 0.621 21 A CB -0.960 18.040 19.000 0.000 0.000 0.835 21 A HN 0.441 nan 8.150 nan 0.000 0.445 22 R N -0.253 120.248 120.500 0.001 0.000 2.134 22 R HA -0.237 4.103 4.340 0.000 0.000 0.248 22 R C 2.083 178.384 176.300 0.001 0.000 1.143 22 R CA 2.230 58.331 56.100 0.001 0.000 0.957 22 R CB -0.354 29.946 30.300 0.000 0.000 0.867 22 R HN 0.737 nan 8.270 nan 0.000 0.441 23 E N -0.553 119.648 120.200 0.002 0.000 2.152 23 E HA -0.129 4.221 4.350 0.000 0.000 0.192 23 E C 1.779 178.381 176.600 0.003 0.000 0.983 23 E CA 1.156 57.557 56.400 0.002 0.000 0.818 23 E CB 0.063 29.764 29.700 0.002 0.000 0.758 23 E HN 0.432 nan 8.360 nan 0.000 0.467 24 M N -0.694 118.908 119.600 0.003 0.000 2.495 24 M HA 0.144 4.624 4.480 0.000 0.000 0.237 24 M C 0.866 177.168 176.300 0.003 0.000 1.131 24 M CA 0.372 55.674 55.300 0.004 0.000 1.032 24 M CB 0.837 33.440 32.600 0.005 0.000 1.513 24 M HN 0.153 nan 8.290 nan 0.000 0.488 25 G N 2.179 110.981 108.800 0.002 0.000 2.246 25 G HA2 -0.233 3.727 3.960 0.000 0.000 0.273 25 G HA3 -0.233 3.727 3.960 0.000 0.000 0.273 25 G C -0.335 174.566 174.900 0.002 0.000 1.055 25 G CA 0.016 45.117 45.100 0.002 0.000 0.851 25 G HN 0.420 nan 8.290 nan 0.000 0.500 26 L N 0.055 121.280 121.223 0.002 0.000 2.301 26 L HA 0.755 5.095 4.340 0.000 0.000 0.264 26 L C 1.111 177.982 176.870 0.002 0.000 1.016 26 L CA -0.633 54.208 54.840 0.002 0.000 0.821 26 L CB 1.968 44.029 42.059 0.003 0.000 1.346 26 L HN 0.362 nan 8.230 nan 0.000 0.429 27 S N -0.414 115.287 115.700 0.001 0.000 2.632 27 S HA 0.258 4.728 4.470 0.000 0.000 0.267 27 S C 0.725 175.325 174.600 0.000 0.000 1.276 27 S CA -0.604 57.596 58.200 0.001 0.000 0.998 27 S CB 1.267 64.467 63.200 0.001 0.000 0.953 27 S HN 0.619 nan 8.310 nan 0.000 0.547 28 K N 0.767 121.167 120.400 -0.001 0.000 2.063 28 K HA -0.095 4.225 4.320 0.000 0.000 0.208 28 K C 2.454 179.053 176.600 -0.002 0.000 1.048 28 K CA 1.690 57.976 56.287 -0.002 0.000 0.928 28 K CB -0.507 31.991 32.500 -0.003 0.000 0.713 28 K HN 0.640 nan 8.250 nan 0.000 0.442 29 S N 1.018 116.718 115.700 -0.001 0.000 2.359 29 S HA -0.193 4.277 4.470 0.000 0.000 0.224 29 S C 2.128 176.729 174.600 0.001 0.000 1.035 29 S CA 1.313 59.512 58.200 -0.001 0.000 1.018 29 S CB -0.312 62.888 63.200 -0.000 0.000 0.876 29 S HN 0.444 nan 8.310 nan 0.000 0.448 30 A N 1.993 124.814 122.820 0.002 0.000 1.841 30 A HA -0.175 4.145 4.320 0.000 0.000 0.216 30 A C 2.156 179.744 177.584 0.005 0.000 1.199 30 A CA 2.147 54.187 52.037 0.004 0.000 0.621 30 A CB -0.912 18.090 19.000 0.004 0.000 0.835 30 A HN 0.416 nan 8.150 nan 0.000 0.445 31 M N 0.261 119.863 119.600 0.004 0.000 2.113 31 M HA -0.211 4.269 4.480 0.000 0.000 0.255 31 M C 1.864 178.167 176.300 0.005 0.000 1.073 31 M CA 1.962 57.265 55.300 0.005 0.000 1.091 31 M CB -0.755 31.846 32.600 0.002 0.000 1.309 31 M HN 0.452 nan 8.290 nan 0.000 0.407 32 I N -1.191 119.380 120.570 0.001 0.000 2.163 32 I HA -0.327 3.843 4.170 0.000 0.000 0.243 32 I C 2.560 178.681 176.117 0.006 0.000 1.085 32 I CA 1.674 62.973 61.300 -0.002 0.000 1.347 32 I CB -0.852 37.144 38.000 -0.007 0.000 1.044 32 I HN 0.510 nan 8.210 nan 0.000 0.408 33 S N 0.804 116.509 115.700 0.008 0.000 2.359 33 S HA -0.157 4.313 4.470 0.000 0.000 0.224 33 S C 2.106 176.719 174.600 0.022 0.000 1.035 33 S CA 1.812 60.021 58.200 0.014 0.000 1.018 33 S CB -0.450 62.756 63.200 0.011 0.000 0.876 33 S HN 0.246 nan 8.310 nan 0.000 0.448 34 V N 2.677 122.602 119.914 0.019 0.000 2.255 34 V HA -0.156 3.964 4.120 0.000 0.000 0.247 34 V C 3.070 179.185 176.094 0.036 0.000 1.051 34 V CA 1.901 64.215 62.300 0.024 0.000 1.018 34 V CB -1.794 30.040 31.823 0.018 0.000 0.641 34 V HN 0.664 nan 8.190 nan 0.000 0.445 35 A N 0.010 122.850 122.820 0.034 0.000 1.873 35 A HA -0.219 4.101 4.320 0.000 0.000 0.218 35 A C 2.271 179.906 177.584 0.084 0.000 1.193 35 A CA 2.304 54.370 52.037 0.048 0.000 0.629 35 A CB -0.716 18.296 19.000 0.020 0.000 0.826 35 A HN 0.485 nan 8.150 nan 0.000 0.447 36 L N -0.724 120.536 121.223 0.062 0.000 1.956 36 L HA -0.252 4.088 4.340 0.000 0.000 0.216 36 L C 2.834 179.782 176.870 0.129 0.000 1.073 36 L CA 1.781 56.677 54.840 0.094 0.000 0.762 36 L CB -0.668 41.422 42.059 0.051 0.000 0.889 36 L HN 0.359 nan 8.230 nan 0.000 0.433 37 E N 0.014 120.260 120.200 0.076 0.000 2.048 37 E HA -0.298 4.052 4.350 0.000 0.000 0.202 37 E C 1.900 178.535 176.600 0.059 0.000 1.021 37 E CA 1.575 58.009 56.400 0.057 0.000 0.825 37 E CB -0.880 28.841 29.700 0.035 0.000 0.756 37 E HN 0.469 nan 8.360 nan 0.000 0.454 38 N N 0.230 118.968 118.700 0.063 0.000 2.069 38 N HA -0.215 4.525 4.740 0.000 0.000 0.191 38 N C 2.009 177.558 175.510 0.065 0.000 1.031 38 N CA 1.325 54.407 53.050 0.053 0.000 0.852 38 N CB -0.340 38.179 38.487 0.054 0.000 1.018 38 N HN 0.198 nan 8.380 nan 0.000 0.423 39 Y N 2.482 122.782 120.300 -0.000 0.000 2.097 39 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 39 Y C 2.593 178.493 175.900 -0.000 0.000 1.152 39 Y CA 2.887 60.987 58.100 -0.000 0.000 1.136 39 Y CB -0.480 37.980 38.460 -0.000 0.000 0.975 39 Y HN 0.220 nan 8.280 nan 0.000 0.498 40 K N 0.389 120.762 120.400 -0.046 0.000 1.991 40 K HA -0.264 4.056 4.320 0.000 0.000 0.212 40 K C 2.185 178.696 176.600 -0.149 0.000 1.049 40 K CA 1.818 58.025 56.287 -0.134 0.000 0.932 40 K CB -0.566 31.951 32.500 0.028 0.000 0.717 40 K HN 0.127 nan 8.250 nan 0.000 0.441 41 K N 1.365 121.723 120.400 -0.070 0.000 2.044 41 K HA -0.181 4.139 4.320 0.000 0.000 0.224 41 K C 1.470 178.012 176.600 -0.098 0.000 1.056 41 K CA 2.248 58.499 56.287 -0.060 0.000 0.962 41 K CB -1.219 31.262 32.500 -0.031 0.000 0.730 41 K HN 0.436 nan 8.250 nan 0.000 0.453 42 G N -0.298 108.423 108.800 -0.130 0.000 3.284 42 G HA2 0.005 3.965 3.960 0.000 0.000 0.251 42 G HA3 0.005 3.965 3.960 0.000 0.000 0.251 42 G C 0.290 175.047 174.900 -0.239 0.000 0.913 42 G CA -0.275 44.736 45.100 -0.149 0.000 1.947 42 G HN 0.312 nan 8.290 nan 0.000 0.635 43 Q N -0.610 119.064 119.800 -0.210 0.000 2.286 43 Q HA 0.093 4.433 4.340 0.000 0.000 0.243 43 Q C 0.538 176.466 176.000 -0.119 0.000 0.752 43 Q CA 0.419 56.090 55.803 -0.220 0.000 0.950 43 Q CB 0.825 29.373 28.738 -0.317 0.000 1.253 43 Q HN 0.585 nan 8.270 nan 0.000 0.492 44 E N 0.000 120.146 120.200 -0.091 0.000 0.000 44 E HA 0.000 4.350 4.350 0.000 0.000 0.000 44 E CA 0.000 56.366 56.400 -0.056 0.000 0.000 44 E CB 0.000 29.674 29.700 -0.042 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000