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 2nrn_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVKQLADKVE ELLSKNYHLA NEVARLAKLV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 V N 2.374 122.288 119.914 0.001 0.000 2.287 3 V HA -0.277 3.844 4.120 0.001 0.000 0.248 3 V C 2.218 178.312 176.094 0.001 0.000 1.053 3 V CA 2.336 64.636 62.300 0.001 0.000 1.027 3 V CB -0.353 31.470 31.823 0.001 0.000 0.646 3 V HN 0.288 nan 8.190 nan 0.000 0.447 4 K N -0.439 119.961 120.400 0.001 0.000 2.032 4 K HA -0.288 4.033 4.320 0.001 0.000 0.209 4 K C 2.365 178.966 176.600 0.002 0.000 1.048 4 K CA 2.148 58.435 56.287 0.001 0.000 0.927 4 K CB -0.211 32.290 32.500 0.001 0.000 0.712 4 K HN 0.557 nan 8.250 nan 0.000 0.441 5 Q N 0.598 120.399 119.800 0.002 0.000 2.050 5 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 5 Q C 2.105 178.108 176.000 0.004 0.000 0.980 5 Q CA 1.498 57.302 55.803 0.003 0.000 0.840 5 Q CB -0.074 28.666 28.738 0.003 0.000 0.898 5 Q HN 0.336 nan 8.270 nan 0.000 0.424 6 L N 0.250 121.475 121.223 0.003 0.000 2.046 6 L HA -0.162 4.179 4.340 0.001 0.000 0.208 6 L C 2.617 179.489 176.870 0.004 0.000 1.077 6 L CA 1.015 55.858 54.840 0.004 0.000 0.747 6 L CB -0.579 41.482 42.059 0.003 0.000 0.896 6 L HN 0.321 nan 8.230 nan 0.000 0.432 7 A N -0.218 122.604 122.820 0.002 0.000 1.902 7 A HA -0.240 4.081 4.320 0.001 0.000 0.217 7 A C 1.929 179.514 177.584 0.002 0.000 1.181 7 A CA 2.037 54.075 52.037 0.001 0.000 0.623 7 A CB -0.511 18.489 19.000 -0.000 0.000 0.818 7 A HN 0.351 nan 8.150 nan 0.000 0.443 8 D N -0.618 119.784 120.400 0.003 0.000 2.144 8 D HA -0.127 4.514 4.640 0.001 0.000 0.200 8 D C 1.889 178.194 176.300 0.007 0.000 0.978 8 D CA 1.458 55.460 54.000 0.004 0.000 0.833 8 D CB -0.226 40.577 40.800 0.004 0.000 0.961 8 D HN 0.581 nan 8.370 nan 0.000 0.470 9 K N 0.648 121.053 120.400 0.008 0.000 2.057 9 K HA -0.107 4.214 4.320 0.001 0.000 0.207 9 K C 1.973 178.580 176.600 0.012 0.000 1.049 9 K CA 0.766 57.059 56.287 0.010 0.000 0.931 9 K CB 0.012 32.518 32.500 0.009 0.000 0.714 9 K HN -0.088 nan 8.250 nan 0.000 0.440 10 V N 1.699 121.618 119.914 0.009 0.000 2.343 10 V HA -0.250 3.871 4.120 0.001 0.000 0.247 10 V C 1.958 178.058 176.094 0.009 0.000 1.051 10 V CA 2.035 64.340 62.300 0.008 0.000 1.036 10 V CB -0.451 31.375 31.823 0.005 0.000 0.654 10 V HN 0.408 nan 8.190 nan 0.000 0.451 11 E N -0.155 120.049 120.200 0.006 0.000 2.077 11 E HA -0.252 4.099 4.350 0.001 0.000 0.193 11 E C 2.227 178.834 176.600 0.013 0.000 0.989 11 E CA 1.540 57.941 56.400 0.003 0.000 0.800 11 E CB -0.148 29.551 29.700 -0.002 0.000 0.746 11 E HN 0.705 nan 8.360 nan 0.000 0.452 12 E N 0.635 120.847 120.200 0.020 0.000 2.072 12 E HA -0.154 4.197 4.350 0.001 0.000 0.191 12 E C 2.165 178.791 176.600 0.044 0.000 0.985 12 E CA 0.779 57.199 56.400 0.033 0.000 0.801 12 E CB -0.046 29.671 29.700 0.028 0.000 0.750 12 E HN 0.227 nan 8.360 nan 0.000 0.452 13 L N 0.624 121.867 121.223 0.034 0.000 2.156 13 L HA -0.139 4.202 4.340 0.001 0.000 0.208 13 L C 2.368 179.264 176.870 0.044 0.000 1.095 13 L CA 0.599 55.462 54.840 0.038 0.000 0.770 13 L CB -0.246 41.829 42.059 0.027 0.000 0.914 13 L HN 0.163 nan 8.230 nan 0.000 0.439 14 L N -1.090 120.153 121.223 0.033 0.000 2.093 14 L HA -0.183 4.158 4.340 0.001 0.000 0.208 14 L C 2.704 179.603 176.870 0.048 0.000 1.085 14 L CA 0.972 55.831 54.840 0.031 0.000 0.755 14 L CB -0.406 41.658 42.059 0.007 0.000 0.904 14 L HN 0.179 nan 8.230 nan 0.000 0.435 15 S N -0.403 115.326 115.700 0.048 0.000 2.368 15 S HA -0.224 4.247 4.470 0.001 0.000 0.225 15 S C 1.975 176.681 174.600 0.176 0.000 1.030 15 S CA 1.357 59.602 58.200 0.074 0.000 0.999 15 S CB -0.145 63.114 63.200 0.097 0.000 0.844 15 S HN 0.308 nan 8.310 nan 0.000 0.459 16 K N 1.308 121.806 120.400 0.164 0.000 2.097 16 K HA -0.147 4.174 4.320 0.001 0.000 0.206 16 K C 1.979 178.660 176.600 0.135 0.000 1.049 16 K CA 1.551 57.942 56.287 0.174 0.000 0.933 16 K CB -0.210 32.352 32.500 0.104 0.000 0.717 16 K HN 0.261 nan 8.250 nan 0.000 0.442 17 N N -0.346 118.412 118.700 0.096 0.000 2.120 17 N HA -0.237 4.504 4.740 0.001 0.000 0.188 17 N C 1.805 177.354 175.510 0.065 0.000 1.024 17 N CA 1.409 54.499 53.050 0.068 0.000 0.852 17 N CB -0.280 38.241 38.487 0.056 0.000 1.003 17 N HN 0.291 nan 8.380 nan 0.000 0.424 18 Y N 0.518 120.780 120.300 -0.064 0.000 2.128 18 Y HA -0.267 4.284 4.550 0.001 0.000 0.284 18 Y C 2.269 178.096 175.900 -0.121 0.000 1.154 18 Y CA 2.025 60.048 58.100 -0.128 0.000 1.149 18 Y CB -0.618 37.703 38.460 -0.231 0.000 0.976 18 Y HN 0.301 nan 8.280 nan 0.000 0.505 19 H N -0.027 119.010 119.070 -0.055 0.000 2.357 19 H HA -0.120 4.436 4.556 0.000 0.000 0.301 19 H C 2.444 177.688 175.328 -0.141 0.000 1.082 19 H CA 1.897 57.856 56.048 -0.149 0.000 1.342 19 H CB -0.504 29.265 29.762 0.012 0.000 1.389 19 H HN 0.400 nan 8.280 nan 0.000 0.511 20 L N 0.116 121.367 121.223 0.047 0.000 2.046 20 L HA -0.143 4.198 4.340 0.001 0.000 0.208 20 L C 2.854 179.698 176.870 -0.044 0.000 1.077 20 L CA 0.980 55.823 54.840 0.006 0.000 0.747 20 L CB -0.456 41.615 42.059 0.019 0.000 0.896 20 L HN 0.203 nan 8.230 nan 0.000 0.432 21 A N -0.046 122.727 122.820 -0.079 0.000 1.930 21 A HA -0.195 4.126 4.320 0.001 0.000 0.217 21 A C 2.036 179.540 177.584 -0.134 0.000 1.175 21 A CA 1.708 53.690 52.037 -0.092 0.000 0.627 21 A CB -0.498 18.451 19.000 -0.085 0.000 0.815 21 A HN 0.414 nan 8.150 nan 0.000 0.443 22 N N 0.116 118.679 118.700 -0.229 0.000 2.166 22 N HA -0.115 4.626 4.740 0.001 0.000 0.186 22 N C 1.526 176.973 175.510 -0.104 0.000 1.019 22 N CA 1.371 54.293 53.050 -0.214 0.000 0.856 22 N CB -0.264 38.024 38.487 -0.331 0.000 0.993 22 N HN 0.444 nan 8.380 nan 0.000 0.426 23 E N 0.505 120.661 120.200 -0.072 0.000 2.107 23 E HA -0.026 4.325 4.350 0.001 0.000 0.191 23 E C 2.196 178.775 176.600 -0.034 0.000 0.982 23 E CA 0.249 56.625 56.400 -0.040 0.000 0.809 23 E CB -0.476 29.210 29.700 -0.023 0.000 0.756 23 E HN 0.107 nan 8.360 nan 0.000 0.459 24 V N 1.892 121.784 119.914 -0.037 0.000 2.287 24 V HA -0.294 3.827 4.120 0.001 0.000 0.248 24 V C 2.456 178.533 176.094 -0.029 0.000 1.053 24 V CA 2.005 64.288 62.300 -0.028 0.000 1.027 24 V CB -0.975 30.832 31.823 -0.027 0.000 0.646 24 V HN 0.267 nan 8.190 nan 0.000 0.447 25 A N -0.352 122.444 122.820 -0.039 0.000 1.883 25 A HA -0.289 4.032 4.320 0.001 0.000 0.217 25 A C 2.410 179.978 177.584 -0.027 0.000 1.186 25 A CA 2.249 54.265 52.037 -0.034 0.000 0.624 25 A CB -0.611 18.363 19.000 -0.044 0.000 0.822 25 A HN 0.477 nan 8.150 nan 0.000 0.444 26 R N -0.709 119.773 120.500 -0.030 0.000 2.081 26 R HA -0.056 4.285 4.340 0.001 0.000 0.235 26 R C 2.051 178.342 176.300 -0.016 0.000 1.131 26 R CA 1.569 57.656 56.100 -0.021 0.000 0.960 26 R CB -0.362 29.925 30.300 -0.022 0.000 0.856 26 R HN 0.547 nan 8.270 nan 0.000 0.436 27 L N -0.205 121.008 121.223 -0.016 0.000 2.109 27 L HA -0.075 4.266 4.340 0.001 0.000 0.207 27 L C 2.596 179.459 176.870 -0.011 0.000 1.086 27 L CA 1.017 55.850 54.840 -0.013 0.000 0.760 27 L CB -0.407 41.645 42.059 -0.012 0.000 0.910 27 L HN 0.285 nan 8.230 nan 0.000 0.437 28 A N 0.187 122.999 122.820 -0.012 0.000 1.940 28 A HA -0.231 4.090 4.320 0.001 0.000 0.219 28 A C 2.279 179.858 177.584 -0.009 0.000 1.176 28 A CA 1.676 53.707 52.037 -0.010 0.000 0.631 28 A CB -0.328 18.665 19.000 -0.011 0.000 0.814 28 A HN 0.328 nan 8.150 nan 0.000 0.446 29 K N -0.520 119.875 120.400 -0.009 0.000 2.288 29 K HA 0.111 4.432 4.320 0.001 0.000 0.201 29 K C 1.459 178.056 176.600 -0.006 0.000 1.048 29 K CA 0.712 56.994 56.287 -0.007 0.000 0.956 29 K CB -0.205 32.291 32.500 -0.008 0.000 0.746 29 K HN 0.457 nan 8.250 nan 0.000 0.461 30 L N 0.853 122.072 121.223 -0.007 0.000 2.492 30 L HA -0.003 4.338 4.340 0.001 0.000 0.223 30 L C 0.894 177.761 176.870 -0.005 0.000 1.132 30 L CA -0.013 54.824 54.840 -0.006 0.000 0.850 30 L CB -0.008 42.047 42.059 -0.006 0.000 0.966 30 L HN -0.071 nan 8.230 nan 0.000 0.454 31 V N 0.000 119.911 119.914 -0.005 0.000 2.409 31 V HA 0.000 4.121 4.120 0.001 0.000 0.244 31 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 31 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 31 V HN 0.000 nan 8.190 nan 0.000 0.556