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 1kd9_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVKQLEAEVE ELESELWHLE NEVARLEKEN AECEA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 V N 1.839 121.752 119.914 -0.001 0.000 2.407 2 V HA -0.059 4.061 4.120 0.000 0.000 0.248 2 V C 2.591 178.684 176.094 -0.002 0.000 1.055 2 V CA 2.560 64.859 62.300 -0.002 0.000 1.049 2 V CB -0.539 31.282 31.823 -0.002 0.000 0.662 2 V HN 0.409 nan 8.190 nan 0.000 0.455 3 K N -0.724 119.675 120.400 -0.002 0.000 2.155 3 K HA -0.191 4.129 4.320 0.000 0.000 0.203 3 K C 2.201 178.801 176.600 -0.001 0.000 1.052 3 K CA 1.247 57.533 56.287 -0.002 0.000 0.948 3 K CB -0.045 32.455 32.500 -0.001 0.000 0.728 3 K HN 0.430 nan 8.250 nan 0.000 0.448 4 Q N 0.867 120.668 119.800 0.000 0.000 2.123 4 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 4 Q C 1.796 177.797 176.000 0.002 0.000 0.966 4 Q CA 1.003 56.807 55.803 0.002 0.000 0.845 4 Q CB 0.136 28.876 28.738 0.002 0.000 0.907 4 Q HN 0.232 nan 8.270 nan 0.000 0.439 5 L N 0.171 121.394 121.223 0.001 0.000 2.217 5 L HA -0.110 4.231 4.340 0.000 0.000 0.211 5 L C 1.973 178.842 176.870 -0.001 0.000 1.107 5 L CA 1.002 55.842 54.840 0.000 0.000 0.783 5 L CB -0.167 41.892 42.059 -0.000 0.000 0.919 5 L HN 0.299 nan 8.230 nan 0.000 0.442 6 E N -0.100 120.098 120.200 -0.002 0.000 2.216 6 E HA -0.106 4.244 4.350 0.000 0.000 0.192 6 E C 2.241 178.838 176.600 -0.004 0.000 0.988 6 E CA 0.808 57.205 56.400 -0.005 0.000 0.834 6 E CB 0.043 29.739 29.700 -0.006 0.000 0.772 6 E HN 0.468 nan 8.360 nan 0.000 0.479 7 A N 1.142 123.962 122.820 -0.001 0.000 1.930 7 A HA -0.181 4.139 4.320 0.000 0.000 0.215 7 A C 1.990 179.577 177.584 0.004 0.000 1.176 7 A CA 1.181 53.219 52.037 0.002 0.000 0.632 7 A CB -0.234 18.769 19.000 0.004 0.000 0.819 7 A HN 0.196 nan 8.150 nan 0.000 0.445 8 E N -0.168 120.035 120.200 0.004 0.000 2.072 8 E HA -0.118 4.232 4.350 0.000 0.000 0.191 8 E C 1.808 178.411 176.600 0.005 0.000 0.985 8 E CA 1.288 57.691 56.400 0.007 0.000 0.801 8 E CB -0.099 29.604 29.700 0.006 0.000 0.750 8 E HN 0.270 nan 8.360 nan 0.000 0.452 9 V N 1.211 121.126 119.914 0.001 0.000 2.343 9 V HA -0.244 3.876 4.120 0.000 0.000 0.247 9 V C 2.398 178.489 176.094 -0.006 0.000 1.051 9 V CA 2.195 64.494 62.300 -0.003 0.000 1.036 9 V CB -0.485 31.334 31.823 -0.007 0.000 0.654 9 V HN 0.332 nan 8.190 nan 0.000 0.451 10 E N 0.516 120.712 120.200 -0.007 0.000 2.106 10 E HA -0.205 4.145 4.350 0.000 0.000 0.192 10 E C 2.084 178.683 176.600 -0.002 0.000 0.984 10 E CA 1.597 57.990 56.400 -0.012 0.000 0.806 10 E CB -0.233 29.460 29.700 -0.013 0.000 0.750 10 E HN 0.679 nan 8.360 nan 0.000 0.458 11 E N -0.050 120.156 120.200 0.010 0.000 2.072 11 E HA -0.137 4.213 4.350 0.000 0.000 0.191 11 E C 2.231 178.847 176.600 0.027 0.000 0.985 11 E CA 1.105 57.520 56.400 0.025 0.000 0.801 11 E CB -0.136 29.580 29.700 0.027 0.000 0.750 11 E HN 0.308 nan 8.360 nan 0.000 0.452 12 L N 1.018 122.252 121.223 0.019 0.000 2.056 12 L HA -0.172 4.168 4.340 0.000 0.000 0.207 12 L C 2.315 179.196 176.870 0.019 0.000 1.078 12 L CA 1.183 56.036 54.840 0.022 0.000 0.749 12 L CB -0.295 41.774 42.059 0.016 0.000 0.901 12 L HN 0.091 nan 8.230 nan 0.000 0.433 13 E N -0.729 119.473 120.200 0.004 0.000 2.110 13 E HA -0.214 4.136 4.350 0.000 0.000 0.193 13 E C 2.333 178.932 176.600 -0.000 0.000 0.988 13 E CA 1.366 57.764 56.400 -0.003 0.000 0.804 13 E CB -0.113 29.566 29.700 -0.034 0.000 0.745 13 E HN 0.283 nan 8.360 nan 0.000 0.458 14 S N 0.700 116.389 115.700 -0.018 0.000 2.383 14 S HA -0.225 4.245 4.470 0.000 0.000 0.227 14 S C 2.022 176.573 174.600 -0.082 0.000 1.026 14 S CA 1.523 59.685 58.200 -0.065 0.000 0.981 14 S CB -0.063 63.123 63.200 -0.023 0.000 0.818 14 S HN 0.311 nan 8.310 nan 0.000 0.472 15 E N 0.306 120.527 120.200 0.035 0.000 2.072 15 E HA -0.092 4.258 4.350 0.000 0.000 0.191 15 E C 2.067 178.716 176.600 0.082 0.000 0.985 15 E CA 1.074 57.531 56.400 0.096 0.000 0.801 15 E CB -0.239 29.511 29.700 0.083 0.000 0.750 15 E HN 0.533 nan 8.360 nan 0.000 0.452 16 L N -0.258 121.005 121.223 0.066 0.000 2.046 16 L HA -0.167 4.173 4.340 0.000 0.000 0.208 16 L C 2.361 179.300 176.870 0.115 0.000 1.077 16 L CA 1.333 56.219 54.840 0.076 0.000 0.747 16 L CB -0.529 41.571 42.059 0.068 0.000 0.896 16 L HN 0.389 nan 8.230 nan 0.000 0.432 17 W N 0.381 121.619 121.300 -0.103 0.000 2.358 17 W HA -0.186 4.474 4.660 0.000 0.000 0.303 17 W C 2.801 179.293 176.519 -0.045 0.000 1.208 17 W CA 1.514 58.791 57.345 -0.113 0.000 1.274 17 W CB -0.335 29.003 29.460 -0.204 0.000 1.138 17 W HN 0.189 nan 8.180 nan 0.000 0.515 18 H N -0.239 118.819 119.070 -0.021 0.000 2.353 18 H HA -0.114 4.442 4.556 0.000 0.000 0.300 18 H C 2.403 177.633 175.328 -0.163 0.000 1.090 18 H CA 1.949 57.886 56.048 -0.185 0.000 1.327 18 H CB -0.965 28.766 29.762 -0.052 0.000 1.383 18 H HN 0.214 nan 8.280 nan 0.000 0.508 19 L N 0.550 121.800 121.223 0.045 0.000 1.994 19 L HA -0.180 4.160 4.340 0.000 0.000 0.208 19 L C 2.477 179.325 176.870 -0.037 0.000 1.071 19 L CA 1.350 56.193 54.840 0.006 0.000 0.745 19 L CB -0.315 41.759 42.059 0.025 0.000 0.892 19 L HN 0.261 nan 8.230 nan 0.000 0.431 20 E N 0.071 120.245 120.200 -0.043 0.000 2.097 20 E HA -0.250 4.100 4.350 0.000 0.000 0.196 20 E C 1.832 178.358 176.600 -0.124 0.000 1.000 20 E CA 1.771 58.138 56.400 -0.054 0.000 0.804 20 E CB -0.251 29.447 29.700 -0.003 0.000 0.740 20 E HN 0.585 nan 8.360 nan 0.000 0.454 21 N N 0.256 118.805 118.700 -0.252 0.000 2.270 21 N HA -0.164 4.576 4.740 0.000 0.000 0.181 21 N C 1.798 177.213 175.510 -0.157 0.000 1.016 21 N CA 0.750 53.637 53.050 -0.271 0.000 0.870 21 N CB 0.036 38.245 38.487 -0.463 0.000 0.979 21 N HN 0.074 nan 8.380 nan 0.000 0.431 22 E N 0.966 121.092 120.200 -0.122 0.000 2.106 22 E HA -0.088 4.262 4.350 0.000 0.000 0.192 22 E C 1.754 178.318 176.600 -0.059 0.000 0.984 22 E CA 0.674 57.025 56.400 -0.081 0.000 0.806 22 E CB -0.076 29.588 29.700 -0.060 0.000 0.750 22 E HN 0.036 nan 8.360 nan 0.000 0.458 23 V N 0.866 120.748 119.914 -0.053 0.000 2.255 23 V HA -0.304 3.816 4.120 0.000 0.000 0.247 23 V C 2.381 178.454 176.094 -0.035 0.000 1.051 23 V CA 1.996 64.275 62.300 -0.035 0.000 1.018 23 V CB -0.987 30.821 31.823 -0.024 0.000 0.641 23 V HN 0.502 nan 8.190 nan 0.000 0.445 24 A N -0.222 122.571 122.820 -0.045 0.000 1.883 24 A HA -0.298 4.022 4.320 0.000 0.000 0.217 24 A C 2.413 179.975 177.584 -0.037 0.000 1.186 24 A CA 2.283 54.298 52.037 -0.037 0.000 0.624 24 A CB -0.654 18.320 19.000 -0.043 0.000 0.822 24 A HN 0.494 nan 8.150 nan 0.000 0.444 25 R N -0.417 120.053 120.500 -0.050 0.000 2.083 25 R HA -0.094 4.246 4.340 0.000 0.000 0.237 25 R C 2.008 178.288 176.300 -0.033 0.000 1.137 25 R CA 1.761 57.835 56.100 -0.044 0.000 0.951 25 R CB -0.419 29.848 30.300 -0.056 0.000 0.851 25 R HN 0.531 nan 8.270 nan 0.000 0.434 26 L N 0.423 121.627 121.223 -0.032 0.000 2.141 26 L HA -0.118 4.222 4.340 0.000 0.000 0.209 26 L C 2.287 179.146 176.870 -0.019 0.000 1.094 26 L CA 1.289 56.114 54.840 -0.024 0.000 0.763 26 L CB -0.270 41.775 42.059 -0.023 0.000 0.908 26 L HN 0.303 nan 8.230 nan 0.000 0.437 27 E N -0.002 120.187 120.200 -0.018 0.000 2.107 27 E HA -0.242 4.108 4.350 0.000 0.000 0.191 27 E C 2.087 178.680 176.600 -0.012 0.000 0.982 27 E CA 0.883 57.275 56.400 -0.013 0.000 0.809 27 E CB 0.057 29.750 29.700 -0.011 0.000 0.756 27 E HN 0.327 nan 8.360 nan 0.000 0.459 28 K N 1.124 121.516 120.400 -0.014 0.000 2.097 28 K HA -0.171 4.149 4.320 0.000 0.000 0.205 28 K C 2.366 178.959 176.600 -0.012 0.000 1.050 28 K CA 1.547 57.827 56.287 -0.012 0.000 0.938 28 K CB 0.149 32.641 32.500 -0.014 0.000 0.718 28 K HN 0.050 nan 8.250 nan 0.000 0.442 29 E N 0.221 120.412 120.200 -0.014 0.000 2.072 29 E HA -0.131 4.219 4.350 0.000 0.000 0.190 29 E C 1.585 178.179 176.600 -0.011 0.000 0.982 29 E CA 1.418 57.810 56.400 -0.013 0.000 0.803 29 E CB -0.982 28.708 29.700 -0.016 0.000 0.755 29 E HN 0.448 nan 8.360 nan 0.000 0.453 30 N N 1.565 120.258 118.700 -0.011 0.000 2.104 30 N HA -0.002 4.738 4.740 0.000 0.000 0.190 30 N C 1.936 177.442 175.510 -0.007 0.000 1.024 30 N CA 2.019 55.063 53.050 -0.009 0.000 0.853 30 N CB -0.948 37.534 38.487 -0.009 0.000 1.008 30 N HN 0.561 nan 8.380 nan 0.000 0.424 31 A N 0.884 123.699 122.820 -0.007 0.000 1.902 31 A HA -0.152 4.168 4.320 0.000 0.000 0.217 31 A C 2.270 179.851 177.584 -0.005 0.000 1.181 31 A CA 1.721 53.755 52.037 -0.005 0.000 0.623 31 A CB -0.799 18.198 19.000 -0.005 0.000 0.818 31 A HN 0.259 nan 8.150 nan 0.000 0.443 32 E N -1.344 118.852 120.200 -0.006 0.000 2.110 32 E HA -0.219 4.131 4.350 0.000 0.000 0.193 32 E C 2.159 178.756 176.600 -0.006 0.000 0.988 32 E CA 1.045 57.441 56.400 -0.006 0.000 0.804 32 E CB -1.275 28.421 29.700 -0.007 0.000 0.745 32 E HN 0.823 nan 8.360 nan 0.000 0.458 33 C N 1.162 120.458 119.300 -0.006 0.000 2.440 33 C HA -0.130 4.330 4.460 0.000 0.000 0.278 33 C C 2.697 177.684 174.990 -0.005 0.000 1.295 33 C CA 1.404 60.419 59.018 -0.006 0.000 1.738 33 C CB -1.016 26.720 27.740 -0.007 0.000 1.987 33 C HN 0.519 nan 8.230 nan 0.000 0.492 34 E N 0.214 120.411 120.200 -0.005 0.000 2.216 34 E HA 0.242 4.592 4.350 0.000 0.000 0.192 34 E C 1.279 177.877 176.600 -0.003 0.000 0.988 34 E CA 0.544 56.941 56.400 -0.004 0.000 0.834 34 E CB -0.308 29.390 29.700 -0.004 0.000 0.772 34 E HN 0.896 nan 8.360 nan 0.000 0.479 35 A N 0.000 122.818 122.820 -0.003 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 35 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000