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 1zii_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKXYHLE NEVARLKKLV G 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 1.861 121.459 119.600 -0.003 0.000 2.113 2 M HA -0.162 4.315 4.480 -0.004 0.000 0.255 2 M C 1.390 177.688 176.300 -0.003 0.000 1.073 2 M CA 2.878 58.176 55.300 -0.003 0.000 1.091 2 M CB -0.268 32.331 32.600 -0.002 0.000 1.309 2 M HN 0.684 nan 8.290 nan 0.000 0.407 3 K N -1.124 119.275 120.400 -0.003 0.000 2.217 3 K HA -0.126 4.192 4.320 -0.004 0.000 0.202 3 K C 2.050 178.648 176.600 -0.004 0.000 1.051 3 K CA 1.039 57.324 56.287 -0.003 0.000 0.952 3 K CB -0.204 32.295 32.500 -0.002 0.000 0.736 3 K HN 0.536 nan 8.250 nan 0.000 0.453 4 Q N 0.687 120.485 119.800 -0.004 0.000 2.123 4 Q HA -0.054 4.284 4.340 -0.004 0.000 0.199 4 Q C 2.156 178.153 176.000 -0.006 0.000 0.966 4 Q CA 1.004 56.804 55.803 -0.005 0.000 0.845 4 Q CB -0.040 28.695 28.738 -0.004 0.000 0.907 4 Q HN 0.315 nan 8.270 nan 0.000 0.439 5 L N 0.537 121.756 121.223 -0.006 0.000 2.017 5 L HA -0.222 4.115 4.340 -0.004 0.000 0.208 5 L C 2.172 179.037 176.870 -0.009 0.000 1.073 5 L CA 1.396 56.232 54.840 -0.007 0.000 0.745 5 L CB -0.410 41.645 42.059 -0.007 0.000 0.894 5 L HN 0.200 nan 8.230 nan 0.000 0.432 6 E N 0.015 120.210 120.200 -0.007 0.000 2.085 6 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 6 E C 1.818 178.413 176.600 -0.009 0.000 0.994 6 E CA 1.468 57.863 56.400 -0.007 0.000 0.801 6 E CB -0.110 29.587 29.700 -0.004 0.000 0.743 6 E HN 0.443 nan 8.360 nan 0.000 0.453 7 D N 0.372 120.767 120.400 -0.007 0.000 2.117 7 D HA -0.159 4.478 4.640 -0.004 0.000 0.197 7 D C 1.851 178.144 176.300 -0.011 0.000 0.987 7 D CA 1.109 55.105 54.000 -0.008 0.000 0.829 7 D CB -0.122 40.674 40.800 -0.006 0.000 0.961 7 D HN -0.050 nan 8.370 nan 0.000 0.460 8 K N 0.729 121.122 120.400 -0.012 0.000 2.026 8 K HA -0.089 4.228 4.320 -0.004 0.000 0.208 8 K C 1.935 178.523 176.600 -0.021 0.000 1.048 8 K CA 0.832 57.110 56.287 -0.015 0.000 0.929 8 K CB -0.520 31.972 32.500 -0.013 0.000 0.713 8 K HN -0.055 nan 8.250 nan 0.000 0.439 9 V N 1.402 121.303 119.914 -0.022 0.000 2.324 9 V HA -0.286 3.831 4.120 -0.004 0.000 0.250 9 V C 2.106 178.175 176.094 -0.041 0.000 1.060 9 V CA 2.318 64.599 62.300 -0.032 0.000 1.042 9 V CB -0.539 31.268 31.823 -0.026 0.000 0.650 9 V HN 0.430 nan 8.190 nan 0.000 0.450 10 E N -0.315 119.868 120.200 -0.029 0.000 2.077 10 E HA -0.250 4.098 4.350 -0.004 0.000 0.193 10 E C 2.272 178.854 176.600 -0.029 0.000 0.989 10 E CA 1.520 57.905 56.400 -0.025 0.000 0.800 10 E CB -0.126 29.568 29.700 -0.009 0.000 0.746 10 E HN 0.692 nan 8.360 nan 0.000 0.452 11 E N 0.352 120.537 120.200 -0.025 0.000 2.072 11 E HA -0.127 4.220 4.350 -0.004 0.000 0.191 11 E C 2.112 178.693 176.600 -0.032 0.000 0.985 11 E CA 0.666 57.053 56.400 -0.022 0.000 0.801 11 E CB 0.072 29.762 29.700 -0.016 0.000 0.750 11 E HN 0.211 nan 8.360 nan 0.000 0.452 12 L N 0.385 121.582 121.223 -0.043 0.000 2.109 12 L HA -0.123 4.215 4.340 -0.004 0.000 0.207 12 L C 2.399 179.210 176.870 -0.099 0.000 1.086 12 L CA 0.171 54.979 54.840 -0.054 0.000 0.760 12 L CB -0.239 41.791 42.059 -0.048 0.000 0.910 12 L HN 0.203 nan 8.230 nan 0.000 0.437 13 L N -0.316 120.823 121.223 -0.140 0.000 2.042 13 L HA -0.236 4.102 4.340 -0.004 0.000 0.210 13 L C 2.741 179.412 176.870 -0.332 0.000 1.076 13 L CA 2.109 56.776 54.840 -0.288 0.000 0.749 13 L CB -0.784 41.121 42.059 -0.256 0.000 0.893 13 L HN 0.224 nan 8.230 nan 0.000 0.432 14 S N -0.919 114.711 115.700 -0.118 0.000 2.383 14 S HA -0.172 4.295 4.470 -0.004 0.000 0.227 14 S C 1.436 176.072 174.600 0.061 0.000 1.026 14 S CA 0.689 58.899 58.200 0.016 0.000 0.981 14 S CB -0.240 62.983 63.200 0.038 0.000 0.818 14 S HN 0.517 nan 8.310 nan 0.000 0.472 18 H N 1.154 120.326 119.070 0.170 0.000 2.353 18 H HA -0.052 4.502 4.556 -0.004 0.000 0.300 18 H C 1.571 176.939 175.328 0.068 0.000 1.090 18 H CA 2.147 58.251 56.048 0.093 0.000 1.327 18 H CB 0.042 29.840 29.762 0.059 0.000 1.383 18 H HN 0.313 nan 8.280 nan 0.000 0.508 19 L N 0.468 121.633 121.223 -0.097 0.000 2.109 19 L HA -0.096 4.241 4.340 -0.004 0.000 0.207 19 L C 2.661 179.474 176.870 -0.096 0.000 1.086 19 L CA 0.917 55.663 54.840 -0.157 0.000 0.760 19 L CB -0.300 41.742 42.059 -0.028 0.000 0.910 19 L HN 0.295 nan 8.230 nan 0.000 0.437 20 E N 0.258 120.456 120.200 -0.004 0.000 2.058 20 E HA -0.214 4.133 4.350 -0.004 0.000 0.194 20 E C 1.924 178.507 176.600 -0.028 0.000 0.997 20 E CA 1.325 57.735 56.400 0.015 0.000 0.801 20 E CB -0.080 29.680 29.700 0.101 0.000 0.746 20 E HN 0.469 nan 8.360 nan 0.000 0.450 21 N N 0.989 119.664 118.700 -0.042 0.000 2.069 21 N HA -0.224 4.513 4.740 -0.004 0.000 0.191 21 N C 1.700 177.158 175.510 -0.088 0.000 1.031 21 N CA 1.139 54.154 53.050 -0.058 0.000 0.852 21 N CB -0.432 38.032 38.487 -0.038 0.000 1.018 21 N HN 0.300 nan 8.380 nan 0.000 0.423 22 E N 0.836 120.934 120.200 -0.170 0.000 2.058 22 E HA -0.143 4.204 4.350 -0.004 0.000 0.194 22 E C 1.746 178.293 176.600 -0.089 0.000 0.997 22 E CA 1.141 57.442 56.400 -0.165 0.000 0.801 22 E CB 0.035 29.560 29.700 -0.291 0.000 0.746 22 E HN 0.037 nan 8.360 nan 0.000 0.450 23 V N 1.267 121.136 119.914 -0.074 0.000 2.343 23 V HA -0.276 3.841 4.120 -0.004 0.000 0.247 23 V C 2.491 178.566 176.094 -0.031 0.000 1.051 23 V CA 1.818 64.092 62.300 -0.042 0.000 1.036 23 V CB -0.753 31.053 31.823 -0.029 0.000 0.654 23 V HN 0.475 nan 8.190 nan 0.000 0.451 24 A N -0.416 122.384 122.820 -0.032 0.000 1.933 24 A HA -0.227 4.090 4.320 -0.004 0.000 0.218 24 A C 2.377 179.947 177.584 -0.022 0.000 1.175 24 A CA 1.792 53.814 52.037 -0.024 0.000 0.628 24 A CB -0.464 18.521 19.000 -0.024 0.000 0.814 24 A HN 0.501 nan 8.150 nan 0.000 0.444 25 R N -0.669 119.814 120.500 -0.028 0.000 2.070 25 R HA -0.049 4.289 4.340 -0.004 0.000 0.232 25 R C 2.131 178.421 176.300 -0.016 0.000 1.138 25 R CA 1.580 57.668 56.100 -0.020 0.000 0.936 25 R CB -0.589 29.698 30.300 -0.021 0.000 0.839 25 R HN 0.515 nan 8.270 nan 0.000 0.429 26 L N 0.779 121.991 121.223 -0.019 0.000 2.043 26 L HA -0.256 4.081 4.340 -0.004 0.000 0.212 26 L C 2.483 179.346 176.870 -0.011 0.000 1.075 26 L CA 1.608 56.440 54.840 -0.014 0.000 0.752 26 L CB -0.371 41.679 42.059 -0.016 0.000 0.891 26 L HN 0.179 nan 8.230 nan 0.000 0.432 27 K N -0.012 120.381 120.400 -0.012 0.000 2.025 27 K HA -0.218 4.099 4.320 -0.004 0.000 0.207 27 K C 2.217 178.812 176.600 -0.008 0.000 1.049 27 K CA 1.416 57.697 56.287 -0.009 0.000 0.933 27 K CB -0.063 32.431 32.500 -0.010 0.000 0.714 27 K HN 0.122 nan 8.250 nan 0.000 0.438 28 K N 1.086 121.481 120.400 -0.009 0.000 2.002 28 K HA -0.175 4.143 4.320 -0.004 0.000 0.209 28 K C 2.161 178.757 176.600 -0.006 0.000 1.048 28 K CA 1.335 57.617 56.287 -0.007 0.000 0.930 28 K CB -0.203 32.292 32.500 -0.008 0.000 0.714 28 K HN 0.061 nan 8.250 nan 0.000 0.438 29 L N 1.040 122.259 121.223 -0.006 0.000 2.129 29 L HA -0.130 4.207 4.340 -0.004 0.000 0.212 29 L C 1.711 178.579 176.870 -0.004 0.000 1.087 29 L CA 1.584 56.422 54.840 -0.004 0.000 0.757 29 L CB -0.039 42.018 42.059 -0.004 0.000 0.896 29 L HN 0.224 nan 8.230 nan 0.000 0.434 30 V N -3.032 116.879 119.914 -0.004 0.000 3.483 30 V HA 0.718 4.836 4.120 -0.004 0.000 0.301 30 V C 0.640 176.732 176.094 -0.003 0.000 1.389 30 V CA 0.184 62.482 62.300 -0.003 0.000 1.101 30 V CB -0.590 31.231 31.823 -0.003 0.000 0.971 30 V HN 0.467 nan 8.190 nan 0.000 0.434 31 G N 0.000 108.798 108.800 -0.003 0.000 5.446 31 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 31 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925