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 3ck4_1_H DATA FIRST_RESID 2 DATA SEQUENCE KVKQLVDKVE ELLSKNYHLV NEVARLVKLV 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 0.000 176.600 176.600 0.001 0.000 0.988 2 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 V N 2.451 122.366 119.914 0.001 0.000 2.295 3 V HA -0.255 3.867 4.120 0.003 0.000 0.246 3 V C 1.534 177.628 176.094 0.000 0.000 1.049 3 V CA 2.415 64.715 62.300 0.000 0.000 1.024 3 V CB -0.416 31.407 31.823 0.000 0.000 0.648 3 V HN 0.243 nan 8.190 nan 0.000 0.447 4 K N 0.288 120.688 120.400 -0.000 0.000 2.063 4 K HA -0.206 4.116 4.320 0.003 0.000 0.208 4 K C 2.094 178.694 176.600 0.000 0.000 1.048 4 K CA 1.444 57.730 56.287 -0.000 0.000 0.928 4 K CB -0.538 31.961 32.500 -0.001 0.000 0.713 4 K HN 0.507 nan 8.250 nan 0.000 0.442 5 Q N 0.272 120.072 119.800 0.001 0.000 2.084 5 Q HA -0.040 4.302 4.340 0.003 0.000 0.202 5 Q C 2.096 178.097 176.000 0.002 0.000 0.978 5 Q CA 1.213 57.017 55.803 0.001 0.000 0.844 5 Q CB -0.178 28.561 28.738 0.002 0.000 0.898 5 Q HN 0.251 nan 8.270 nan 0.000 0.426 6 L N -0.395 120.829 121.223 0.002 0.000 2.093 6 L HA -0.151 4.191 4.340 0.003 0.000 0.208 6 L C 2.261 179.132 176.870 0.002 0.000 1.085 6 L CA 0.555 55.396 54.840 0.003 0.000 0.755 6 L CB -0.296 41.764 42.059 0.002 0.000 0.904 6 L HN 0.093 nan 8.230 nan 0.000 0.435 7 V N -0.269 119.646 119.914 0.001 0.000 2.343 7 V HA -0.285 3.837 4.120 0.003 0.000 0.247 7 V C 2.084 178.179 176.094 0.001 0.000 1.051 7 V CA 1.807 64.108 62.300 0.000 0.000 1.036 7 V CB -0.514 31.309 31.823 -0.001 0.000 0.654 7 V HN 0.423 nan 8.190 nan 0.000 0.451 8 D N 0.129 120.530 120.400 0.001 0.000 2.123 8 D HA -0.180 4.462 4.640 0.003 0.000 0.196 8 D C 2.250 178.553 176.300 0.005 0.000 0.992 8 D CA 1.337 55.338 54.000 0.002 0.000 0.833 8 D CB -0.203 40.597 40.800 0.002 0.000 0.954 8 D HN 0.412 nan 8.370 nan 0.000 0.455 9 K N 0.135 120.538 120.400 0.005 0.000 2.057 9 K HA -0.067 4.255 4.320 0.003 0.000 0.207 9 K C 2.175 178.781 176.600 0.010 0.000 1.049 9 K CA 0.520 56.812 56.287 0.008 0.000 0.931 9 K CB -0.093 32.411 32.500 0.007 0.000 0.714 9 K HN -0.029 nan 8.250 nan 0.000 0.440 10 V N 1.845 121.763 119.914 0.007 0.000 2.295 10 V HA -0.264 3.858 4.120 0.003 0.000 0.246 10 V C 1.934 178.034 176.094 0.009 0.000 1.049 10 V CA 1.849 64.154 62.300 0.008 0.000 1.024 10 V CB -0.418 31.408 31.823 0.005 0.000 0.648 10 V HN 0.348 nan 8.190 nan 0.000 0.447 11 E N -0.234 119.968 120.200 0.005 0.000 2.110 11 E HA -0.284 4.068 4.350 0.003 0.000 0.193 11 E C 2.232 178.838 176.600 0.010 0.000 0.988 11 E CA 1.412 57.813 56.400 0.001 0.000 0.804 11 E CB -0.115 29.582 29.700 -0.005 0.000 0.745 11 E HN 0.736 nan 8.360 nan 0.000 0.458 12 E N 1.060 121.269 120.200 0.015 0.000 2.051 12 E HA -0.185 4.167 4.350 0.003 0.000 0.192 12 E C 2.094 178.717 176.600 0.037 0.000 0.991 12 E CA 0.753 57.168 56.400 0.026 0.000 0.799 12 E CB -0.010 29.703 29.700 0.021 0.000 0.748 12 E HN 0.194 nan 8.360 nan 0.000 0.449 13 L N 0.522 121.763 121.223 0.031 0.000 2.131 13 L HA -0.165 4.177 4.340 0.003 0.000 0.210 13 L C 2.479 179.375 176.870 0.044 0.000 1.092 13 L CA 0.702 55.563 54.840 0.036 0.000 0.759 13 L CB -0.243 41.831 42.059 0.026 0.000 0.903 13 L HN 0.265 nan 8.230 nan 0.000 0.435 14 L N -1.442 119.803 121.223 0.035 0.000 2.156 14 L HA -0.128 4.214 4.340 0.003 0.000 0.208 14 L C 2.654 179.558 176.870 0.057 0.000 1.095 14 L CA 0.646 55.509 54.840 0.038 0.000 0.770 14 L CB -0.397 41.672 42.059 0.016 0.000 0.914 14 L HN 0.145 nan 8.230 nan 0.000 0.439 15 S N -0.097 115.635 115.700 0.055 0.000 2.368 15 S HA -0.170 4.301 4.470 0.003 0.000 0.225 15 S C 1.959 176.685 174.600 0.210 0.000 1.030 15 S CA 1.261 59.518 58.200 0.094 0.000 0.999 15 S CB -0.070 63.189 63.200 0.099 0.000 0.844 15 S HN 0.359 nan 8.310 nan 0.000 0.459 16 K N 1.438 121.939 120.400 0.168 0.000 2.057 16 K HA -0.056 4.266 4.320 0.003 0.000 0.206 16 K C 2.125 178.816 176.600 0.151 0.000 1.050 16 K CA 0.933 57.325 56.287 0.176 0.000 0.935 16 K CB -0.283 32.277 32.500 0.100 0.000 0.715 16 K HN 0.262 nan 8.250 nan 0.000 0.439 17 N N 0.805 119.569 118.700 0.107 0.000 2.061 17 N HA -0.240 4.501 4.740 0.003 0.000 0.193 17 N C 1.843 177.400 175.510 0.079 0.000 1.030 17 N CA 1.512 54.609 53.050 0.079 0.000 0.856 17 N CB -0.201 38.324 38.487 0.064 0.000 1.023 17 N HN 0.203 nan 8.380 nan 0.000 0.424 18 Y N 0.993 121.253 120.300 -0.066 0.000 2.165 18 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 18 Y C 2.218 178.008 175.900 -0.183 0.000 1.155 18 Y CA 2.235 60.238 58.100 -0.162 0.000 1.164 18 Y CB -0.671 37.620 38.460 -0.281 0.000 0.978 18 Y HN 0.310 nan 8.280 nan 0.000 0.513 19 H N -0.950 118.164 119.070 0.073 0.000 2.395 19 H HA -0.066 4.491 4.556 0.002 0.000 0.299 19 H C 2.215 177.508 175.328 -0.059 0.000 1.070 19 H CA 1.616 57.656 56.048 -0.013 0.000 1.356 19 H CB -0.196 29.605 29.762 0.066 0.000 1.401 19 H HN 0.293 nan 8.280 nan 0.000 0.524 20 L N -0.347 120.918 121.223 0.071 0.000 2.017 20 L HA -0.179 4.162 4.340 0.003 0.000 0.208 20 L C 2.283 179.132 176.870 -0.036 0.000 1.073 20 L CA 0.796 55.648 54.840 0.019 0.000 0.745 20 L CB -0.377 41.699 42.059 0.028 0.000 0.894 20 L HN 0.165 nan 8.230 nan 0.000 0.432 21 V N 0.195 120.063 119.914 -0.076 0.000 2.392 21 V HA -0.275 3.846 4.120 0.003 0.000 0.249 21 V C 2.181 178.192 176.094 -0.139 0.000 1.059 21 V CA 1.792 64.032 62.300 -0.100 0.000 1.051 21 V CB -0.667 31.089 31.823 -0.112 0.000 0.658 21 V HN 0.493 nan 8.190 nan 0.000 0.455 22 N N -0.351 118.218 118.700 -0.218 0.000 2.244 22 N HA -0.119 4.623 4.740 0.003 0.000 0.183 22 N C 1.864 177.315 175.510 -0.099 0.000 1.016 22 N CA 0.868 53.794 53.050 -0.207 0.000 0.866 22 N CB -0.233 38.071 38.487 -0.305 0.000 0.980 22 N HN 0.430 nan 8.380 nan 0.000 0.430 23 E N 0.535 120.699 120.200 -0.061 0.000 2.072 23 E HA -0.043 4.309 4.350 0.003 0.000 0.191 23 E C 2.053 178.634 176.600 -0.031 0.000 0.985 23 E CA 0.400 56.782 56.400 -0.029 0.000 0.801 23 E CB -0.179 29.516 29.700 -0.008 0.000 0.750 23 E HN 0.084 nan 8.360 nan 0.000 0.452 24 V N 1.532 121.425 119.914 -0.036 0.000 2.295 24 V HA -0.262 3.860 4.120 0.003 0.000 0.246 24 V C 2.485 178.559 176.094 -0.032 0.000 1.049 24 V CA 1.811 64.094 62.300 -0.029 0.000 1.024 24 V CB -0.918 30.888 31.823 -0.028 0.000 0.648 24 V HN 0.247 nan 8.190 nan 0.000 0.447 25 A N 0.061 122.854 122.820 -0.046 0.000 1.917 25 A HA -0.309 4.012 4.320 0.003 0.000 0.219 25 A C 2.419 179.984 177.584 -0.033 0.000 1.182 25 A CA 2.380 54.391 52.037 -0.042 0.000 0.633 25 A CB -0.616 18.349 19.000 -0.059 0.000 0.819 25 A HN 0.517 nan 8.150 nan 0.000 0.448 26 R N -0.514 119.966 120.500 -0.033 0.000 2.075 26 R HA -0.025 4.316 4.340 0.003 0.000 0.232 26 R C 1.990 178.280 176.300 -0.017 0.000 1.126 26 R CA 1.482 57.568 56.100 -0.023 0.000 0.963 26 R CB -0.363 29.924 30.300 -0.021 0.000 0.858 26 R HN 0.511 nan 8.270 nan 0.000 0.435 27 L N -0.014 121.199 121.223 -0.017 0.000 2.056 27 L HA -0.115 4.226 4.340 0.003 0.000 0.207 27 L C 2.470 179.333 176.870 -0.011 0.000 1.078 27 L CA 0.694 55.527 54.840 -0.012 0.000 0.749 27 L CB -0.350 41.702 42.059 -0.011 0.000 0.901 27 L HN 0.104 nan 8.230 nan 0.000 0.433 28 V N 1.015 120.920 119.914 -0.014 0.000 2.626 28 V HA -0.247 3.875 4.120 0.003 0.000 0.252 28 V C 2.430 178.518 176.094 -0.010 0.000 1.067 28 V CA 1.783 64.076 62.300 -0.012 0.000 1.081 28 V CB -0.454 31.361 31.823 -0.013 0.000 0.686 28 V HN 0.581 nan 8.190 nan 0.000 0.468 29 K N -0.191 120.202 120.400 -0.011 0.000 2.442 29 K HA -0.053 4.268 4.320 0.003 0.000 0.198 29 K C 1.693 178.289 176.600 -0.007 0.000 1.042 29 K CA 1.341 57.623 56.287 -0.009 0.000 0.958 29 K CB -0.312 32.182 32.500 -0.010 0.000 0.766 29 K HN 0.461 nan 8.250 nan 0.000 0.474 30 L N 1.336 122.555 121.223 -0.007 0.000 2.446 30 L HA 0.072 4.414 4.340 0.003 0.000 0.219 30 L C 1.008 177.875 176.870 -0.005 0.000 1.116 30 L CA -0.278 54.559 54.840 -0.006 0.000 0.844 30 L CB -0.086 41.969 42.059 -0.006 0.000 0.970 30 L HN -0.060 nan 8.230 nan 0.000 0.457 31 V N 0.000 119.911 119.914 -0.005 0.000 2.409 31 V HA 0.000 4.122 4.120 0.003 0.000 0.244 31 V CA 0.000 62.297 62.300 -0.005 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