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_B DATA FIRST_RESID 1 DATA SEQUENCE KVKQLKAKVE ELKSKLWHLK NKVARLKKKN AECKA 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 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 2 V N 2.094 122.008 119.914 -0.001 0.000 2.568 2 V HA -0.160 3.960 4.120 0.000 0.000 0.253 2 V C 3.082 179.175 176.094 -0.001 0.000 1.072 2 V CA 3.321 65.621 62.300 -0.001 0.000 1.084 2 V CB -1.292 30.531 31.823 -0.001 0.000 0.676 2 V HN 1.036 nan 8.190 nan 0.000 0.469 3 K N -0.024 120.375 120.400 -0.001 0.000 2.062 3 K HA -0.195 4.126 4.320 0.000 0.000 0.205 3 K C 2.100 178.699 176.600 -0.001 0.000 1.051 3 K CA 1.674 57.961 56.287 -0.001 0.000 0.941 3 K CB -0.698 31.801 32.500 -0.001 0.000 0.719 3 K HN 0.620 nan 8.250 nan 0.000 0.440 4 Q N -0.028 119.772 119.800 -0.001 0.000 2.050 4 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 4 Q C 2.250 178.250 176.000 0.000 0.000 0.980 4 Q CA 1.610 57.413 55.803 -0.000 0.000 0.840 4 Q CB -0.280 28.458 28.738 -0.000 0.000 0.898 4 Q HN 0.573 nan 8.270 nan 0.000 0.424 5 L N 0.542 121.765 121.223 0.000 0.000 2.012 5 L HA -0.247 4.093 4.340 0.000 0.000 0.210 5 L C 2.631 179.502 176.870 0.001 0.000 1.073 5 L CA 1.222 56.063 54.840 0.001 0.000 0.748 5 L CB -0.571 41.489 42.059 0.001 0.000 0.891 5 L HN 0.199 nan 8.230 nan 0.000 0.431 6 K N 0.149 120.549 120.400 -0.000 0.000 2.113 6 K HA -0.183 4.137 4.320 0.000 0.000 0.208 6 K C 2.126 178.725 176.600 -0.000 0.000 1.047 6 K CA 1.635 57.921 56.287 -0.001 0.000 0.928 6 K CB -0.471 32.027 32.500 -0.002 0.000 0.716 6 K HN 0.342 nan 8.250 nan 0.000 0.446 7 A N 1.225 124.045 122.820 0.000 0.000 1.930 7 A HA -0.164 4.156 4.320 0.000 0.000 0.217 7 A C 2.171 179.756 177.584 0.002 0.000 1.175 7 A CA 1.733 53.770 52.037 0.001 0.000 0.627 7 A CB -0.242 18.758 19.000 0.000 0.000 0.815 7 A HN 0.173 nan 8.150 nan 0.000 0.443 8 K N -0.188 120.213 120.400 0.002 0.000 2.062 8 K HA -0.001 4.319 4.320 0.000 0.000 0.205 8 K C 1.691 178.295 176.600 0.006 0.000 1.051 8 K CA 1.537 57.827 56.287 0.004 0.000 0.941 8 K CB -0.633 31.869 32.500 0.003 0.000 0.719 8 K HN 0.147 nan 8.250 nan 0.000 0.440 9 V N 1.493 121.410 119.914 0.006 0.000 2.287 9 V HA -0.225 3.895 4.120 0.000 0.000 0.248 9 V C 2.131 178.231 176.094 0.010 0.000 1.053 9 V CA 2.013 64.318 62.300 0.008 0.000 1.027 9 V CB -0.439 31.387 31.823 0.004 0.000 0.646 9 V HN 0.372 nan 8.190 nan 0.000 0.447 10 E N -0.264 119.940 120.200 0.007 0.000 2.110 10 E HA -0.240 4.110 4.350 0.000 0.000 0.193 10 E C 2.165 178.776 176.600 0.019 0.000 0.988 10 E CA 1.379 57.784 56.400 0.008 0.000 0.804 10 E CB -0.274 29.427 29.700 0.003 0.000 0.745 10 E HN 0.758 nan 8.360 nan 0.000 0.458 11 E N 0.479 120.687 120.200 0.014 0.000 2.106 11 E HA -0.117 4.233 4.350 0.000 0.000 0.192 11 E C 2.192 178.804 176.600 0.020 0.000 0.984 11 E CA 0.506 56.913 56.400 0.012 0.000 0.806 11 E CB 0.023 29.724 29.700 0.002 0.000 0.750 11 E HN 0.181 nan 8.360 nan 0.000 0.458 12 L N 0.498 121.735 121.223 0.023 0.000 2.109 12 L HA -0.130 4.210 4.340 0.000 0.000 0.207 12 L C 2.638 179.543 176.870 0.059 0.000 1.086 12 L CA 1.036 55.896 54.840 0.032 0.000 0.760 12 L CB -0.301 41.773 42.059 0.025 0.000 0.910 12 L HN 0.050 nan 8.230 nan 0.000 0.437 13 K N -0.418 120.016 120.400 0.057 0.000 2.057 13 K HA -0.186 4.134 4.320 0.000 0.000 0.207 13 K C 2.438 179.126 176.600 0.148 0.000 1.049 13 K CA 1.700 58.033 56.287 0.077 0.000 0.931 13 K CB -0.207 32.313 32.500 0.034 0.000 0.714 13 K HN 0.138 nan 8.250 nan 0.000 0.440 14 S N 1.192 116.977 115.700 0.142 0.000 2.368 14 S HA -0.181 4.289 4.470 0.000 0.000 0.225 14 S C 1.991 176.779 174.600 0.314 0.000 1.030 14 S CA 1.517 59.870 58.200 0.255 0.000 0.999 14 S CB -0.048 63.247 63.200 0.159 0.000 0.844 14 S HN 0.251 nan 8.310 nan 0.000 0.459 15 K N 0.043 120.516 120.400 0.122 0.000 2.097 15 K HA -0.067 4.254 4.320 0.000 0.000 0.205 15 K C 2.155 178.845 176.600 0.151 0.000 1.050 15 K CA 1.342 57.666 56.287 0.062 0.000 0.938 15 K CB -0.336 32.168 32.500 0.005 0.000 0.718 15 K HN 0.393 nan 8.250 nan 0.000 0.442 16 L N 0.281 121.602 121.223 0.163 0.000 2.046 16 L HA -0.113 4.227 4.340 0.000 0.000 0.208 16 L C 1.976 178.979 176.870 0.221 0.000 1.077 16 L CA 1.747 56.681 54.840 0.157 0.000 0.747 16 L CB -0.780 41.361 42.059 0.137 0.000 0.896 16 L HN 0.380 nan 8.230 nan 0.000 0.432 17 W N 0.088 121.442 121.300 0.090 0.000 2.358 17 W HA -0.198 4.462 4.660 0.000 0.000 0.303 17 W C 2.617 179.168 176.519 0.054 0.000 1.208 17 W CA 2.150 59.532 57.345 0.061 0.000 1.274 17 W CB -0.484 29.005 29.460 0.049 0.000 1.138 17 W HN 0.381 nan 8.180 nan 0.000 0.515 18 H N -0.599 118.472 119.070 0.002 0.000 2.353 18 H HA -0.151 4.405 4.556 0.000 0.000 0.300 18 H C 2.315 177.552 175.328 -0.151 0.000 1.090 18 H CA 2.488 58.452 56.048 -0.141 0.000 1.327 18 H CB -0.752 28.996 29.762 -0.023 0.000 1.383 18 H HN 0.114 nan 8.280 nan 0.000 0.508 19 L N 0.159 121.418 121.223 0.060 0.000 2.093 19 L HA -0.178 4.162 4.340 0.000 0.000 0.208 19 L C 2.228 179.071 176.870 -0.045 0.000 1.085 19 L CA 1.308 56.154 54.840 0.009 0.000 0.755 19 L CB -0.240 41.838 42.059 0.032 0.000 0.904 19 L HN 0.233 nan 8.230 nan 0.000 0.435 20 K N -0.253 120.108 120.400 -0.065 0.000 2.057 20 K HA -0.140 4.180 4.320 0.000 0.000 0.207 20 K C 1.887 178.392 176.600 -0.158 0.000 1.049 20 K CA 1.295 57.533 56.287 -0.083 0.000 0.931 20 K CB -0.167 32.305 32.500 -0.047 0.000 0.714 20 K HN 0.285 nan 8.250 nan 0.000 0.440 21 N N 1.085 119.608 118.700 -0.294 0.000 2.188 21 N HA -0.149 4.591 4.740 0.000 0.000 0.184 21 N C 1.605 177.003 175.510 -0.187 0.000 1.018 21 N CA 1.014 53.877 53.050 -0.312 0.000 0.858 21 N CB -0.009 38.160 38.487 -0.530 0.000 0.989 21 N HN 0.215 nan 8.380 nan 0.000 0.426 22 K N 0.996 121.310 120.400 -0.143 0.000 2.025 22 K HA -0.029 4.291 4.320 0.000 0.000 0.207 22 K C 1.837 178.399 176.600 -0.063 0.000 1.049 22 K CA 0.840 57.077 56.287 -0.084 0.000 0.933 22 K CB -0.012 32.459 32.500 -0.048 0.000 0.714 22 K HN -0.149 nan 8.250 nan 0.000 0.438 23 V N 1.376 121.256 119.914 -0.056 0.000 2.332 23 V HA -0.260 3.861 4.120 0.000 0.000 0.248 23 V C 2.401 178.470 176.094 -0.043 0.000 1.055 23 V CA 2.049 64.325 62.300 -0.039 0.000 1.038 23 V CB -0.663 31.142 31.823 -0.029 0.000 0.651 23 V HN 0.522 nan 8.190 nan 0.000 0.450 24 A N -0.137 122.648 122.820 -0.058 0.000 1.969 24 A HA -0.228 4.092 4.320 0.000 0.000 0.218 24 A C 2.399 179.952 177.584 -0.051 0.000 1.169 24 A CA 1.880 53.885 52.037 -0.053 0.000 0.635 24 A CB -0.516 18.445 19.000 -0.065 0.000 0.810 24 A HN 0.525 nan 8.150 nan 0.000 0.445 25 R N -0.315 120.148 120.500 -0.061 0.000 2.073 25 R HA 0.036 4.376 4.340 0.000 0.000 0.229 25 R C 1.762 178.040 176.300 -0.037 0.000 1.120 25 R CA 1.232 57.301 56.100 -0.052 0.000 0.967 25 R CB -0.335 29.928 30.300 -0.061 0.000 0.862 25 R HN 0.488 nan 8.270 nan 0.000 0.436 26 L N 0.515 121.717 121.223 -0.034 0.000 2.217 26 L HA -0.088 4.252 4.340 0.000 0.000 0.211 26 L C 2.307 179.165 176.870 -0.021 0.000 1.107 26 L CA 1.234 56.059 54.840 -0.025 0.000 0.783 26 L CB -0.196 41.850 42.059 -0.022 0.000 0.919 26 L HN 0.180 nan 8.230 nan 0.000 0.442 27 K N 0.182 120.569 120.400 -0.022 0.000 2.103 27 K HA -0.191 4.129 4.320 0.000 0.000 0.204 27 K C 2.148 178.738 176.600 -0.016 0.000 1.052 27 K CA 1.099 57.375 56.287 -0.017 0.000 0.945 27 K CB 0.015 32.504 32.500 -0.017 0.000 0.722 27 K HN 0.122 nan 8.250 nan 0.000 0.443 28 K N 1.468 121.856 120.400 -0.020 0.000 2.103 28 K HA -0.108 4.213 4.320 0.000 0.000 0.204 28 K C 1.764 178.354 176.600 -0.016 0.000 1.052 28 K CA 1.244 57.521 56.287 -0.018 0.000 0.945 28 K CB 0.194 32.682 32.500 -0.021 0.000 0.722 28 K HN -0.048 nan 8.250 nan 0.000 0.443 29 K N 0.357 120.746 120.400 -0.017 0.000 2.026 29 K HA -0.107 4.213 4.320 0.000 0.000 0.208 29 K C 1.875 178.468 176.600 -0.012 0.000 1.048 29 K CA 1.667 57.945 56.287 -0.015 0.000 0.929 29 K CB -0.108 32.383 32.500 -0.016 0.000 0.713 29 K HN 0.140 nan 8.250 nan 0.000 0.439 30 N N 0.800 119.493 118.700 -0.012 0.000 2.166 30 N HA -0.134 4.606 4.740 0.000 0.000 0.186 30 N C 1.600 177.105 175.510 -0.008 0.000 1.019 30 N CA 1.347 54.391 53.050 -0.010 0.000 0.856 30 N CB -0.363 38.119 38.487 -0.009 0.000 0.993 30 N HN 0.190 nan 8.380 nan 0.000 0.426 31 A N 1.189 124.004 122.820 -0.009 0.000 1.902 31 A HA -0.135 4.186 4.320 0.000 0.000 0.217 31 A C 2.037 179.617 177.584 -0.007 0.000 1.181 31 A CA 1.371 53.403 52.037 -0.008 0.000 0.623 31 A CB -0.402 18.593 19.000 -0.008 0.000 0.818 31 A HN 0.351 nan 8.150 nan 0.000 0.443 32 E N -1.114 119.081 120.200 -0.008 0.000 2.072 32 E HA -0.151 4.199 4.350 0.000 0.000 0.190 32 E C 2.086 178.682 176.600 -0.007 0.000 0.982 32 E CA 0.937 57.333 56.400 -0.007 0.000 0.803 32 E CB -0.414 29.281 29.700 -0.008 0.000 0.755 32 E HN 0.674 nan 8.360 nan 0.000 0.453 33 C N 1.848 121.144 119.300 -0.007 0.000 2.413 33 C HA -0.145 4.315 4.460 0.000 0.000 0.276 33 C C 2.865 177.851 174.990 -0.005 0.000 1.248 33 C CA 2.085 61.100 59.018 -0.006 0.000 1.742 33 C CB -0.892 26.844 27.740 -0.007 0.000 2.017 33 C HN 0.437 nan 8.230 nan 0.000 0.481 34 K N 0.177 120.574 120.400 -0.005 0.000 2.585 34 K HA 0.460 4.780 4.320 0.000 0.000 0.194 34 K C 0.948 177.546 176.600 -0.004 0.000 1.037 34 K CA 1.735 58.019 56.287 -0.005 0.000 0.964 34 K CB -1.553 30.944 32.500 -0.005 0.000 0.787 34 K HN 1.591 nan 8.250 nan 0.000 0.488 35 A N 0.000 122.817 122.820 -0.004 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 -0.004 0.000 0.000 35 A CB 0.000 18.998 19.000 -0.004 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000