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_I DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLVDKV EELLSKNYHL VNEVARLVKL V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.187 121.588 120.400 0.002 0.000 2.026 2 K HA 0.040 4.360 4.320 -0.000 0.000 0.208 2 K C 1.522 178.123 176.600 0.002 0.000 1.048 2 K CA 2.231 58.519 56.287 0.001 0.000 0.929 2 K CB -0.697 31.803 32.500 0.001 0.000 0.713 2 K HN 0.341 nan 8.250 nan 0.000 0.439 3 V N 1.299 121.214 119.914 0.002 0.000 2.255 3 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 3 V C 2.207 178.303 176.094 0.003 0.000 1.051 3 V CA 2.081 64.383 62.300 0.002 0.000 1.018 3 V CB -0.418 31.406 31.823 0.002 0.000 0.641 3 V HN 0.356 nan 8.190 nan 0.000 0.445 4 K N -0.566 119.836 120.400 0.003 0.000 2.103 4 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 4 K C 2.309 178.911 176.600 0.004 0.000 1.048 4 K CA 1.708 57.997 56.287 0.004 0.000 0.930 4 K CB -0.215 32.287 32.500 0.004 0.000 0.716 4 K HN 0.564 nan 8.250 nan 0.000 0.444 5 Q N 0.480 120.282 119.800 0.003 0.000 2.079 5 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 5 Q C 2.237 178.239 176.000 0.003 0.000 0.974 5 Q CA 1.120 56.925 55.803 0.003 0.000 0.840 5 Q CB -0.082 28.657 28.738 0.002 0.000 0.898 5 Q HN 0.300 nan 8.270 nan 0.000 0.430 6 L N -0.143 121.082 121.223 0.003 0.000 2.046 6 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 6 L C 2.362 179.234 176.870 0.004 0.000 1.077 6 L CA 0.719 55.560 54.840 0.003 0.000 0.747 6 L CB -0.423 41.636 42.059 0.002 0.000 0.896 6 L HN 0.076 nan 8.230 nan 0.000 0.432 7 V N -0.243 119.674 119.914 0.005 0.000 2.332 7 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 7 V C 2.106 178.206 176.094 0.010 0.000 1.055 7 V CA 1.929 64.234 62.300 0.007 0.000 1.038 7 V CB -0.529 31.298 31.823 0.008 0.000 0.651 7 V HN 0.449 nan 8.190 nan 0.000 0.450 8 D N -0.163 120.242 120.400 0.009 0.000 2.117 8 D HA -0.172 4.467 4.640 -0.000 0.000 0.197 8 D C 2.165 178.471 176.300 0.010 0.000 0.987 8 D CA 1.334 55.340 54.000 0.010 0.000 0.829 8 D CB -0.209 40.595 40.800 0.008 0.000 0.961 8 D HN 0.319 nan 8.370 nan 0.000 0.460 9 K N 1.048 121.453 120.400 0.007 0.000 2.057 9 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 9 K C 1.924 178.527 176.600 0.006 0.000 1.049 9 K CA 0.833 57.123 56.287 0.006 0.000 0.931 9 K CB -0.591 31.911 32.500 0.003 0.000 0.714 9 K HN -0.046 nan 8.250 nan 0.000 0.440 10 V N 1.514 121.431 119.914 0.005 0.000 2.287 10 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 10 V C 2.131 178.231 176.094 0.011 0.000 1.053 10 V CA 2.315 64.617 62.300 0.003 0.000 1.027 10 V CB -0.516 31.308 31.823 0.002 0.000 0.646 10 V HN 0.437 nan 8.190 nan 0.000 0.447 11 E N -0.414 119.799 120.200 0.020 0.000 2.110 11 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 11 E C 2.270 178.895 176.600 0.042 0.000 0.988 11 E CA 1.305 57.727 56.400 0.037 0.000 0.804 11 E CB -0.138 29.584 29.700 0.037 0.000 0.745 11 E HN 0.677 nan 8.360 nan 0.000 0.458 12 E N 0.586 120.802 120.200 0.028 0.000 2.077 12 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 12 E C 2.193 178.809 176.600 0.027 0.000 0.989 12 E CA 0.757 57.172 56.400 0.026 0.000 0.800 12 E CB -0.030 29.679 29.700 0.014 0.000 0.746 12 E HN 0.245 nan 8.360 nan 0.000 0.452 13 L N 0.624 121.856 121.223 0.015 0.000 2.141 13 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 13 L C 2.407 179.275 176.870 -0.003 0.000 1.094 13 L CA 0.641 55.484 54.840 0.005 0.000 0.763 13 L CB -0.253 41.802 42.059 -0.006 0.000 0.908 13 L HN 0.170 nan 8.230 nan 0.000 0.437 14 L N -1.179 120.043 121.223 -0.003 0.000 2.093 14 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 14 L C 2.700 179.614 176.870 0.073 0.000 1.085 14 L CA 0.906 55.721 54.840 -0.042 0.000 0.755 14 L CB -0.435 41.621 42.059 -0.006 0.000 0.904 14 L HN 0.180 nan 8.230 nan 0.000 0.435 15 S N -0.334 115.453 115.700 0.145 0.000 2.382 15 S HA -0.234 4.236 4.470 -0.000 0.000 0.228 15 S C 1.984 176.691 174.600 0.178 0.000 1.027 15 S CA 1.459 59.781 58.200 0.203 0.000 0.991 15 S CB -0.120 63.146 63.200 0.110 0.000 0.823 15 S HN 0.312 nan 8.310 nan 0.000 0.469 16 K N 1.148 121.609 120.400 0.101 0.000 2.062 16 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 16 K C 1.753 178.419 176.600 0.111 0.000 1.051 16 K CA 1.103 57.453 56.287 0.104 0.000 0.941 16 K CB -0.075 32.457 32.500 0.055 0.000 0.719 16 K HN 0.160 nan 8.250 nan 0.000 0.440 17 N N 0.204 118.918 118.700 0.023 0.000 2.069 17 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 17 N C 1.703 177.204 175.510 -0.015 0.000 1.031 17 N CA 1.421 54.438 53.050 -0.055 0.000 0.852 17 N CB -0.585 37.780 38.487 -0.203 0.000 1.018 17 N HN 0.230 nan 8.380 nan 0.000 0.423 18 Y N 0.996 121.325 120.300 0.048 0.000 2.181 18 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 18 Y C 2.680 178.613 175.900 0.055 0.000 1.146 18 Y CA 1.243 59.369 58.100 0.042 0.000 1.164 18 Y CB -0.836 37.651 38.460 0.044 0.000 0.982 18 Y HN 0.384 nan 8.280 nan 0.000 0.515 19 H N -0.079 119.092 119.070 0.168 0.000 2.353 19 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 19 H C 2.023 177.388 175.328 0.062 0.000 1.090 19 H CA 1.792 57.896 56.048 0.092 0.000 1.327 19 H CB -0.242 29.559 29.762 0.065 0.000 1.383 19 H HN 0.326 nan 8.280 nan 0.000 0.508 20 L N 0.200 121.410 121.223 -0.021 0.000 2.072 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 20 L C 2.944 179.765 176.870 -0.083 0.000 1.079 20 L CA 0.617 55.399 54.840 -0.097 0.000 0.752 20 L CB -0.241 41.822 42.059 0.007 0.000 0.906 20 L HN 0.104 nan 8.230 nan 0.000 0.436 21 V N 0.429 120.328 119.914 -0.025 0.000 2.332 21 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 21 V C 2.338 178.420 176.094 -0.020 0.000 1.055 21 V CA 2.227 64.521 62.300 -0.010 0.000 1.038 21 V CB -0.788 31.050 31.823 0.025 0.000 0.651 21 V HN 0.613 nan 8.190 nan 0.000 0.450 22 N N -0.203 118.481 118.700 -0.026 0.000 2.188 22 N HA -0.198 4.542 4.740 -0.000 0.000 0.184 22 N C 1.825 177.281 175.510 -0.089 0.000 1.018 22 N CA 1.254 54.280 53.050 -0.039 0.000 0.858 22 N CB 0.052 38.524 38.487 -0.025 0.000 0.989 22 N HN 0.461 nan 8.380 nan 0.000 0.426 23 E N 0.734 120.828 120.200 -0.176 0.000 2.077 23 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 23 E C 2.195 178.745 176.600 -0.084 0.000 0.989 23 E CA 0.636 56.939 56.400 -0.162 0.000 0.800 23 E CB -0.364 29.190 29.700 -0.243 0.000 0.746 23 E HN 0.232 nan 8.360 nan 0.000 0.452 24 V N 1.653 121.526 119.914 -0.069 0.000 2.343 24 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 24 V C 2.476 178.553 176.094 -0.028 0.000 1.051 24 V CA 1.885 64.162 62.300 -0.039 0.000 1.036 24 V CB -0.914 30.892 31.823 -0.030 0.000 0.654 24 V HN 0.252 nan 8.190 nan 0.000 0.451 25 A N -0.059 122.746 122.820 -0.025 0.000 1.902 25 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 25 A C 2.423 179.998 177.584 -0.016 0.000 1.181 25 A CA 2.084 54.112 52.037 -0.015 0.000 0.623 25 A CB -0.564 18.432 19.000 -0.008 0.000 0.818 25 A HN 0.501 nan 8.150 nan 0.000 0.443 26 R N -0.432 120.055 120.500 -0.023 0.000 2.073 26 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 26 R C 1.972 178.263 176.300 -0.016 0.000 1.134 26 R CA 1.661 57.750 56.100 -0.019 0.000 0.952 26 R CB -0.383 29.902 30.300 -0.025 0.000 0.850 26 R HN 0.500 nan 8.270 nan 0.000 0.433 27 L N 0.057 121.268 121.223 -0.020 0.000 2.109 27 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 27 L C 2.471 179.335 176.870 -0.011 0.000 1.086 27 L CA 0.534 55.365 54.840 -0.015 0.000 0.760 27 L CB -0.265 41.783 42.059 -0.018 0.000 0.910 27 L HN 0.128 nan 8.230 nan 0.000 0.437 28 V N 0.032 119.939 119.914 -0.012 0.000 2.515 28 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 28 V C 2.345 178.435 176.094 -0.006 0.000 1.058 28 V CA 1.673 63.968 62.300 -0.008 0.000 1.064 28 V CB -0.255 31.563 31.823 -0.008 0.000 0.675 28 V HN 0.417 nan 8.190 nan 0.000 0.461 29 K N -0.365 120.031 120.400 -0.006 0.000 2.280 29 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 29 K C 1.824 178.422 176.600 -0.004 0.000 1.047 29 K CA 1.189 57.474 56.287 -0.005 0.000 0.942 29 K CB -0.146 32.351 32.500 -0.004 0.000 0.739 29 K HN 0.449 nan 8.250 nan 0.000 0.457 30 L N 0.868 122.088 121.223 -0.005 0.000 2.341 30 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 30 L C 1.348 178.217 176.870 -0.003 0.000 1.115 30 L CA -0.072 54.766 54.840 -0.003 0.000 0.820 30 L CB -0.350 41.707 42.059 -0.004 0.000 0.944 30 L HN 0.030 nan 8.230 nan 0.000 0.452 31 V N 0.000 119.912 119.914 -0.003 0.000 2.409 31 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 31 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 31 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 31 V HN 0.000 nan 8.190 nan 0.000 0.556