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 1kdd_1_D DATA FIRST_RESID 1 DATA SEQUENCE KVKQLKAKVE ELKSKLWHLK NKVARLKKKN AEC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 V N -0.365 119.550 119.914 0.002 0.000 2.453 2 V HA -0.044 4.076 4.120 0.000 0.000 0.252 2 V C 2.512 178.607 176.094 0.002 0.000 1.068 2 V CA 3.411 65.713 62.300 0.002 0.000 1.070 2 V CB -1.892 29.933 31.823 0.002 0.000 0.664 2 V HN 1.117 nan 8.190 nan 0.000 0.461 3 K N 0.220 120.621 120.400 0.002 0.000 1.991 3 K HA -0.117 4.203 4.320 0.000 0.000 0.207 3 K C 2.312 178.913 176.600 0.002 0.000 1.045 3 K CA 1.670 57.958 56.287 0.001 0.000 0.937 3 K CB -1.109 31.391 32.500 0.000 0.000 0.720 3 K HN 0.693 nan 8.250 nan 0.000 0.438 4 Q N -0.020 119.782 119.800 0.002 0.000 2.014 4 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 4 Q C 2.290 178.292 176.000 0.003 0.000 0.993 4 Q CA 2.012 57.816 55.803 0.002 0.000 0.850 4 Q CB -0.308 28.432 28.738 0.002 0.000 0.916 4 Q HN 0.572 nan 8.270 nan 0.000 0.417 5 L N 0.382 121.607 121.223 0.004 0.000 2.046 5 L HA -0.214 4.126 4.340 0.000 0.000 0.208 5 L C 2.986 179.860 176.870 0.006 0.000 1.077 5 L CA 1.782 56.625 54.840 0.005 0.000 0.747 5 L CB -0.808 41.254 42.059 0.005 0.000 0.896 5 L HN 0.293 nan 8.230 nan 0.000 0.432 6 K N 0.221 120.624 120.400 0.005 0.000 2.147 6 K HA -0.044 4.276 4.320 0.000 0.000 0.205 6 K C 2.123 178.726 176.600 0.005 0.000 1.049 6 K CA 1.469 57.759 56.287 0.005 0.000 0.936 6 K CB -1.053 31.449 32.500 0.004 0.000 0.722 6 K HN 0.464 nan 8.250 nan 0.000 0.446 7 A N 0.892 123.714 122.820 0.004 0.000 1.930 7 A HA 0.010 4.330 4.320 0.000 0.000 0.215 7 A C 2.281 179.868 177.584 0.005 0.000 1.176 7 A CA 1.999 54.037 52.037 0.003 0.000 0.632 7 A CB -0.199 18.802 19.000 0.001 0.000 0.819 7 A HN 0.493 nan 8.150 nan 0.000 0.445 8 K N 0.092 120.496 120.400 0.006 0.000 2.097 8 K HA -0.033 4.287 4.320 0.000 0.000 0.205 8 K C 1.621 178.228 176.600 0.012 0.000 1.050 8 K CA 1.732 58.024 56.287 0.009 0.000 0.938 8 K CB -0.698 31.807 32.500 0.008 0.000 0.718 8 K HN 0.156 nan 8.250 nan 0.000 0.442 9 V N 1.498 121.420 119.914 0.012 0.000 2.343 9 V HA -0.207 3.913 4.120 0.000 0.000 0.247 9 V C 2.204 178.308 176.094 0.018 0.000 1.051 9 V CA 1.969 64.278 62.300 0.015 0.000 1.036 9 V CB -0.457 31.374 31.823 0.013 0.000 0.654 9 V HN 0.368 nan 8.190 nan 0.000 0.451 10 E N 0.257 120.465 120.200 0.013 0.000 2.077 10 E HA -0.188 4.162 4.350 0.000 0.000 0.193 10 E C 2.457 179.066 176.600 0.016 0.000 0.989 10 E CA 1.657 58.065 56.400 0.012 0.000 0.800 10 E CB -0.385 29.317 29.700 0.005 0.000 0.746 10 E HN 0.808 nan 8.360 nan 0.000 0.452 11 E N 1.221 121.429 120.200 0.014 0.000 2.106 11 E HA -0.076 4.274 4.350 0.000 0.000 0.192 11 E C 2.242 178.861 176.600 0.030 0.000 0.984 11 E CA 1.061 57.471 56.400 0.017 0.000 0.806 11 E CB -0.792 28.915 29.700 0.012 0.000 0.750 11 E HN 0.205 nan 8.360 nan 0.000 0.458 12 L N -0.359 120.883 121.223 0.032 0.000 2.141 12 L HA -0.115 4.225 4.340 0.000 0.000 0.209 12 L C 2.785 179.691 176.870 0.060 0.000 1.094 12 L CA 1.485 56.350 54.840 0.042 0.000 0.763 12 L CB -0.173 41.906 42.059 0.033 0.000 0.908 12 L HN 0.250 nan 8.230 nan 0.000 0.437 13 K N 0.106 120.541 120.400 0.058 0.000 2.057 13 K HA -0.152 4.168 4.320 0.000 0.000 0.207 13 K C 2.530 179.202 176.600 0.120 0.000 1.049 13 K CA 1.509 57.844 56.287 0.080 0.000 0.931 13 K CB -0.299 32.238 32.500 0.062 0.000 0.714 13 K HN 0.376 nan 8.250 nan 0.000 0.440 14 S N 2.114 117.868 115.700 0.091 0.000 2.356 14 S HA -0.230 4.240 4.470 0.000 0.000 0.223 14 S C 2.019 176.728 174.600 0.180 0.000 1.032 14 S CA 1.818 60.082 58.200 0.106 0.000 1.005 14 S CB -0.324 62.901 63.200 0.042 0.000 0.867 14 S HN 0.217 nan 8.310 nan 0.000 0.449 15 K N -0.007 120.472 120.400 0.131 0.000 2.057 15 K HA -0.046 4.274 4.320 0.000 0.000 0.207 15 K C 2.005 178.711 176.600 0.176 0.000 1.049 15 K CA 1.330 57.703 56.287 0.143 0.000 0.931 15 K CB -0.285 32.266 32.500 0.086 0.000 0.714 15 K HN 0.356 nan 8.250 nan 0.000 0.440 16 L N 0.409 121.719 121.223 0.146 0.000 2.079 16 L HA -0.150 4.190 4.340 0.000 0.000 0.210 16 L C 1.932 178.882 176.870 0.132 0.000 1.081 16 L CA 1.785 56.694 54.840 0.114 0.000 0.752 16 L CB -0.549 41.566 42.059 0.093 0.000 0.896 16 L HN 0.413 nan 8.230 nan 0.000 0.433 17 W N -0.347 120.982 121.300 0.048 0.000 2.353 17 W HA -0.274 4.386 4.660 -0.000 0.000 0.319 17 W C 2.850 179.402 176.519 0.055 0.000 1.207 17 W CA 2.131 59.502 57.345 0.044 0.000 1.291 17 W CB -0.548 28.941 29.460 0.047 0.000 1.159 17 W HN 0.432 nan 8.180 nan 0.000 0.478 18 H N -0.010 119.274 119.070 0.357 0.000 2.390 18 H HA -0.235 4.321 4.556 0.000 0.000 0.298 18 H C 2.110 177.393 175.328 -0.075 0.000 1.106 18 H CA 2.893 59.051 56.048 0.183 0.000 1.297 18 H CB -0.517 29.390 29.762 0.243 0.000 1.375 18 H HN 0.215 nan 8.280 nan 0.000 0.509 19 L N -0.087 121.104 121.223 -0.053 0.000 2.093 19 L HA -0.159 4.181 4.340 0.000 0.000 0.208 19 L C 2.485 179.221 176.870 -0.224 0.000 1.085 19 L CA 1.509 56.278 54.840 -0.119 0.000 0.755 19 L CB -0.289 41.759 42.059 -0.018 0.000 0.904 19 L HN 0.278 nan 8.230 nan 0.000 0.435 20 K N -0.158 120.073 120.400 -0.281 0.000 2.097 20 K HA -0.190 4.131 4.320 0.000 0.000 0.205 20 K C 1.843 178.208 176.600 -0.391 0.000 1.050 20 K CA 1.601 57.703 56.287 -0.309 0.000 0.938 20 K CB -0.238 32.061 32.500 -0.334 0.000 0.718 20 K HN 0.190 nan 8.250 nan 0.000 0.442 21 N N 1.505 119.849 118.700 -0.594 0.000 2.244 21 N HA -0.169 4.571 4.740 0.000 0.000 0.183 21 N C 1.605 176.901 175.510 -0.355 0.000 1.016 21 N CA 1.252 53.979 53.050 -0.539 0.000 0.866 21 N CB 0.128 38.171 38.487 -0.741 0.000 0.980 21 N HN 0.065 nan 8.380 nan 0.000 0.430 22 K N -0.372 119.802 120.400 -0.376 0.000 2.103 22 K HA 0.004 4.324 4.320 0.000 0.000 0.204 22 K C 1.523 178.019 176.600 -0.172 0.000 1.052 22 K CA 0.816 56.945 56.287 -0.263 0.000 0.945 22 K CB 0.052 32.388 32.500 -0.272 0.000 0.722 22 K HN 0.010 nan 8.250 nan 0.000 0.443 23 V N 1.244 121.054 119.914 -0.174 0.000 2.427 23 V HA -0.190 3.930 4.120 0.000 0.000 0.248 23 V C 2.352 178.376 176.094 -0.116 0.000 1.051 23 V CA 1.842 64.068 62.300 -0.123 0.000 1.048 23 V CB -0.410 31.344 31.823 -0.115 0.000 0.666 23 V HN 0.459 nan 8.190 nan 0.000 0.456 24 A N 0.085 122.817 122.820 -0.147 0.000 1.898 24 A HA -0.191 4.129 4.320 0.000 0.000 0.216 24 A C 2.385 179.913 177.584 -0.095 0.000 1.181 24 A CA 1.592 53.556 52.037 -0.122 0.000 0.620 24 A CB -0.432 18.478 19.000 -0.150 0.000 0.819 24 A HN 0.492 nan 8.150 nan 0.000 0.442 25 R N -0.601 119.837 120.500 -0.103 0.000 2.092 25 R HA 0.029 4.369 4.340 0.000 0.000 0.231 25 R C 1.971 178.237 176.300 -0.057 0.000 1.119 25 R CA 1.224 57.280 56.100 -0.072 0.000 0.970 25 R CB -0.468 29.789 30.300 -0.072 0.000 0.864 25 R HN 0.490 nan 8.270 nan 0.000 0.440 26 L N 0.728 121.914 121.223 -0.063 0.000 2.141 26 L HA -0.160 4.180 4.340 0.000 0.000 0.209 26 L C 2.235 179.081 176.870 -0.041 0.000 1.094 26 L CA 1.387 56.198 54.840 -0.047 0.000 0.763 26 L CB -0.247 41.782 42.059 -0.049 0.000 0.908 26 L HN 0.129 nan 8.230 nan 0.000 0.437 27 K N 0.190 120.562 120.400 -0.047 0.000 2.031 27 K HA -0.176 4.144 4.320 0.000 0.000 0.205 27 K C 2.102 178.683 176.600 -0.033 0.000 1.049 27 K CA 0.956 57.220 56.287 -0.039 0.000 0.939 27 K CB -0.081 32.393 32.500 -0.044 0.000 0.717 27 K HN 0.100 nan 8.250 nan 0.000 0.438 28 K N 1.315 121.693 120.400 -0.036 0.000 2.360 28 K HA -0.171 4.149 4.320 0.000 0.000 0.201 28 K C 2.203 178.789 176.600 -0.023 0.000 1.046 28 K CA 1.462 57.732 56.287 -0.028 0.000 0.945 28 K CB 0.124 32.605 32.500 -0.030 0.000 0.750 28 K HN 0.052 nan 8.250 nan 0.000 0.464 29 K N 1.296 121.682 120.400 -0.025 0.000 2.078 29 K HA -0.087 4.233 4.320 0.000 0.000 0.203 29 K C 1.339 177.929 176.600 -0.017 0.000 1.043 29 K CA 1.298 57.573 56.287 -0.019 0.000 0.960 29 K CB -1.355 31.133 32.500 -0.020 0.000 0.761 29 K HN 0.710 nan 8.250 nan 0.000 0.448 30 N N 0.360 119.049 118.700 -0.018 0.000 2.453 30 N HA -0.007 4.733 4.740 0.000 0.000 0.183 30 N C 2.026 177.528 175.510 -0.014 0.000 1.041 30 N CA 0.889 53.930 53.050 -0.016 0.000 0.900 30 N CB -0.152 38.325 38.487 -0.017 0.000 0.961 30 N HN 0.327 nan 8.380 nan 0.000 0.443 31 A N 0.924 123.735 122.820 -0.015 0.000 1.933 31 A HA -0.174 4.146 4.320 0.000 0.000 0.218 31 A C 2.333 179.911 177.584 -0.011 0.000 1.175 31 A CA 2.105 54.133 52.037 -0.014 0.000 0.628 31 A CB -1.207 17.784 19.000 -0.015 0.000 0.814 31 A HN 0.640 nan 8.150 nan 0.000 0.444 32 E N -0.582 119.612 120.200 -0.011 0.000 2.072 32 E HA 0.069 4.419 4.350 0.000 0.000 0.191 32 E C 1.485 178.080 176.600 -0.008 0.000 0.985 32 E CA 1.213 57.608 56.400 -0.008 0.000 0.801 32 E CB -1.830 27.865 29.700 -0.008 0.000 0.750 32 E HN 1.085 nan 8.360 nan 0.000 0.452 33 C N 0.000 119.295 119.300 -0.008 0.000 2.653 33 C HA 0.000 4.460 4.460 0.000 0.000 0.325 33 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 33 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 33 C HN 0.000 nan 8.230 nan 0.000 0.568