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 1zik_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKKYHLE NEVARLKKLV 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 30.298 30.300 -0.003 0.000 0.687 2 M N 1.469 121.068 119.600 -0.002 0.000 2.236 2 M HA 0.182 4.663 4.480 0.002 0.000 0.266 2 M C 1.858 178.156 176.300 -0.002 0.000 1.070 2 M CA 1.925 57.224 55.300 -0.002 0.000 1.137 2 M CB 0.086 32.685 32.600 -0.002 0.000 1.378 2 M HN 0.095 nan 8.290 nan 0.000 0.426 3 K N 0.224 120.623 120.400 -0.002 0.000 2.057 3 K HA -0.142 4.179 4.320 0.002 0.000 0.207 3 K C 1.800 178.399 176.600 -0.003 0.000 1.049 3 K CA 1.991 58.277 56.287 -0.002 0.000 0.931 3 K CB -0.430 32.069 32.500 -0.001 0.000 0.714 3 K HN 0.620 nan 8.250 nan 0.000 0.440 4 Q N -0.131 119.667 119.800 -0.003 0.000 2.167 4 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 4 Q C 2.100 178.097 176.000 -0.006 0.000 0.970 4 Q CA 1.409 57.209 55.803 -0.004 0.000 0.855 4 Q CB -0.078 28.658 28.738 -0.004 0.000 0.911 4 Q HN 0.304 nan 8.270 nan 0.000 0.438 5 L N 0.211 121.431 121.223 -0.006 0.000 2.131 5 L HA -0.136 4.205 4.340 0.002 0.000 0.206 5 L C 2.129 178.995 176.870 -0.008 0.000 1.087 5 L CA 0.923 55.759 54.840 -0.007 0.000 0.767 5 L CB -0.149 41.906 42.059 -0.007 0.000 0.917 5 L HN 0.211 nan 8.230 nan 0.000 0.441 6 E N 0.156 120.353 120.200 -0.006 0.000 2.038 6 E HA -0.245 4.106 4.350 0.002 0.000 0.195 6 E C 1.749 178.346 176.600 -0.006 0.000 1.000 6 E CA 1.546 57.943 56.400 -0.005 0.000 0.803 6 E CB -0.014 29.684 29.700 -0.002 0.000 0.750 6 E HN 0.388 nan 8.360 nan 0.000 0.448 7 D N 0.267 120.665 120.400 -0.004 0.000 2.158 7 D HA -0.186 4.455 4.640 0.002 0.000 0.197 7 D C 1.812 178.107 176.300 -0.008 0.000 0.995 7 D CA 1.151 55.148 54.000 -0.004 0.000 0.846 7 D CB -0.122 40.676 40.800 -0.003 0.000 0.941 7 D HN -0.001 nan 8.370 nan 0.000 0.456 8 K N 0.422 120.816 120.400 -0.010 0.000 2.057 8 K HA -0.064 4.257 4.320 0.002 0.000 0.206 8 K C 1.887 178.475 176.600 -0.020 0.000 1.050 8 K CA 0.664 56.942 56.287 -0.014 0.000 0.935 8 K CB -0.158 32.334 32.500 -0.013 0.000 0.715 8 K HN -0.074 nan 8.250 nan 0.000 0.439 9 V N 1.311 121.213 119.914 -0.020 0.000 2.343 9 V HA -0.227 3.894 4.120 0.002 0.000 0.247 9 V C 1.993 178.067 176.094 -0.035 0.000 1.051 9 V CA 2.056 64.339 62.300 -0.028 0.000 1.036 9 V CB -0.459 31.350 31.823 -0.023 0.000 0.654 9 V HN 0.401 nan 8.190 nan 0.000 0.451 10 E N -0.026 120.161 120.200 -0.021 0.000 2.038 10 E HA -0.305 4.046 4.350 0.002 0.000 0.195 10 E C 2.273 178.862 176.600 -0.018 0.000 1.000 10 E CA 1.778 58.170 56.400 -0.014 0.000 0.803 10 E CB -0.213 29.487 29.700 -0.000 0.000 0.750 10 E HN 0.736 nan 8.360 nan 0.000 0.448 11 E N 0.793 120.983 120.200 -0.016 0.000 2.049 11 E HA -0.246 4.105 4.350 0.002 0.000 0.198 11 E C 2.079 178.661 176.600 -0.030 0.000 1.007 11 E CA 1.238 57.628 56.400 -0.017 0.000 0.809 11 E CB -0.147 29.544 29.700 -0.016 0.000 0.749 11 E HN 0.221 nan 8.360 nan 0.000 0.450 12 L N 0.441 121.639 121.223 -0.042 0.000 2.201 12 L HA -0.139 4.202 4.340 0.002 0.000 0.212 12 L C 2.588 179.399 176.870 -0.098 0.000 1.105 12 L CA 0.222 55.027 54.840 -0.058 0.000 0.775 12 L CB -0.309 41.718 42.059 -0.053 0.000 0.913 12 L HN 0.279 nan 8.230 nan 0.000 0.440 13 L N -0.907 120.243 121.223 -0.122 0.000 2.027 13 L HA -0.185 4.156 4.340 0.002 0.000 0.206 13 L C 2.698 179.417 176.870 -0.251 0.000 1.074 13 L CA 1.850 56.539 54.840 -0.252 0.000 0.745 13 L CB -0.666 41.268 42.059 -0.209 0.000 0.898 13 L HN 0.164 nan 8.230 nan 0.000 0.433 14 S N -0.549 115.114 115.700 -0.060 0.000 2.365 14 S HA -0.258 4.213 4.470 0.002 0.000 0.221 14 S C 2.049 176.691 174.600 0.069 0.000 1.037 14 S CA 1.820 60.055 58.200 0.058 0.000 1.060 14 S CB -0.267 62.963 63.200 0.049 0.000 0.974 14 S HN 0.513 nan 8.310 nan 0.000 0.427 15 K N 0.884 121.294 120.400 0.017 0.000 2.074 15 K HA -0.186 4.135 4.320 0.002 0.000 0.209 15 K C 2.355 178.988 176.600 0.055 0.000 1.048 15 K CA 1.461 57.764 56.287 0.026 0.000 0.926 15 K CB -0.324 32.165 32.500 -0.018 0.000 0.713 15 K HN 0.433 nan 8.250 nan 0.000 0.444 16 K N 0.314 120.698 120.400 -0.026 0.000 2.097 16 K HA -0.170 4.151 4.320 0.002 0.000 0.206 16 K C 2.019 178.657 176.600 0.062 0.000 1.049 16 K CA 1.240 57.504 56.287 -0.039 0.000 0.933 16 K CB -0.096 32.299 32.500 -0.174 0.000 0.717 16 K HN 0.034 nan 8.250 nan 0.000 0.442 17 Y N 0.470 120.804 120.300 0.058 0.000 2.224 17 Y HA -0.229 4.322 4.550 0.001 0.000 0.289 17 Y C 2.513 178.441 175.900 0.048 0.000 1.146 17 Y CA 1.318 59.445 58.100 0.044 0.000 1.182 17 Y CB -0.916 37.564 38.460 0.034 0.000 0.983 17 Y HN 0.335 nan 8.280 nan 0.000 0.524 18 H N 0.230 119.393 119.070 0.155 0.000 2.321 18 H HA -0.144 4.413 4.556 0.000 0.000 0.300 18 H C 2.133 177.499 175.328 0.064 0.000 1.087 18 H CA 1.897 57.996 56.048 0.085 0.000 1.319 18 H CB -0.354 29.442 29.762 0.056 0.000 1.379 18 H HN 0.311 nan 8.280 nan 0.000 0.501 19 L N 0.575 121.946 121.223 0.248 0.000 2.083 19 L HA -0.168 4.173 4.340 0.002 0.000 0.209 19 L C 2.655 179.564 176.870 0.066 0.000 1.083 19 L CA 1.543 56.481 54.840 0.164 0.000 0.752 19 L CB -0.287 41.849 42.059 0.129 0.000 0.899 19 L HN 0.350 nan 8.230 nan 0.000 0.433 20 E N -0.431 119.816 120.200 0.079 0.000 2.152 20 E HA -0.144 4.207 4.350 0.002 0.000 0.192 20 E C 1.856 178.460 176.600 0.006 0.000 0.983 20 E CA 0.679 57.114 56.400 0.058 0.000 0.818 20 E CB -0.057 29.709 29.700 0.109 0.000 0.758 20 E HN 0.460 nan 8.360 nan 0.000 0.467 21 N N 1.280 119.960 118.700 -0.034 0.000 2.058 21 N HA -0.163 4.578 4.740 0.002 0.000 0.191 21 N C 1.665 177.113 175.510 -0.103 0.000 1.037 21 N CA 0.920 53.917 53.050 -0.088 0.000 0.848 21 N CB -0.223 38.176 38.487 -0.146 0.000 1.021 21 N HN 0.147 nan 8.380 nan 0.000 0.422 22 E N 0.560 120.670 120.200 -0.150 0.000 2.085 22 E HA -0.109 4.242 4.350 0.002 0.000 0.194 22 E C 2.027 178.604 176.600 -0.038 0.000 0.994 22 E CA 0.736 57.075 56.400 -0.101 0.000 0.801 22 E CB -0.224 29.433 29.700 -0.071 0.000 0.743 22 E HN 0.136 nan 8.360 nan 0.000 0.453 23 V N 1.362 121.265 119.914 -0.019 0.000 2.515 23 V HA -0.237 3.884 4.120 0.002 0.000 0.250 23 V C 2.435 178.524 176.094 -0.009 0.000 1.058 23 V CA 1.564 63.862 62.300 -0.003 0.000 1.064 23 V CB -0.814 31.015 31.823 0.009 0.000 0.675 23 V HN 0.234 nan 8.190 nan 0.000 0.461 24 A N 0.350 123.159 122.820 -0.017 0.000 1.877 24 A HA -0.270 4.051 4.320 0.002 0.000 0.216 24 A C 2.436 180.009 177.584 -0.019 0.000 1.186 24 A CA 2.127 54.154 52.037 -0.017 0.000 0.620 24 A CB -0.600 18.386 19.000 -0.025 0.000 0.822 24 A HN 0.477 nan 8.150 nan 0.000 0.443 25 R N -0.345 120.139 120.500 -0.026 0.000 2.091 25 R HA -0.100 4.241 4.340 0.002 0.000 0.238 25 R C 1.929 178.221 176.300 -0.015 0.000 1.136 25 R CA 1.774 57.860 56.100 -0.024 0.000 0.959 25 R CB -0.392 29.888 30.300 -0.034 0.000 0.856 25 R HN 0.535 nan 8.270 nan 0.000 0.437 26 L N 0.237 121.453 121.223 -0.011 0.000 2.156 26 L HA -0.056 4.285 4.340 0.002 0.000 0.208 26 L C 2.398 179.266 176.870 -0.003 0.000 1.095 26 L CA 1.061 55.899 54.840 -0.004 0.000 0.770 26 L CB -0.207 41.852 42.059 0.000 0.000 0.914 26 L HN 0.122 nan 8.230 nan 0.000 0.439 27 K N 0.241 120.638 120.400 -0.004 0.000 2.439 27 K HA -0.086 4.235 4.320 0.002 0.000 0.197 27 K C 1.555 178.153 176.600 -0.004 0.000 1.041 27 K CA 0.764 57.050 56.287 -0.003 0.000 0.970 27 K CB 0.221 32.719 32.500 -0.002 0.000 0.773 27 K HN 0.250 nan 8.250 nan 0.000 0.479 28 K N -0.198 120.198 120.400 -0.006 0.000 2.367 28 K HA 0.135 4.456 4.320 0.002 0.000 0.194 28 K C 0.971 177.568 176.600 -0.005 0.000 1.027 28 K CA 0.147 56.431 56.287 -0.006 0.000 1.075 28 K CB 0.598 33.093 32.500 -0.009 0.000 0.845 28 K HN 0.071 nan 8.250 nan 0.000 0.529 29 L N 1.083 122.303 121.223 -0.004 0.000 2.667 29 L HA 0.155 4.496 4.340 0.002 0.000 0.232 29 L C 0.504 177.373 176.870 -0.001 0.000 1.138 29 L CA -0.135 54.703 54.840 -0.003 0.000 0.921 29 L CB 0.434 42.492 42.059 -0.002 0.000 1.180 29 L HN -0.103 nan 8.230 nan 0.000 0.487 30 V N 0.000 119.913 119.914 -0.001 0.000 2.409 30 V HA 0.000 4.121 4.120 0.002 0.000 0.244 30 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 30 V CB 0.000 31.823 31.823 0.000 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556