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_A 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 0.002 0.000 1.302 2 K N 1.785 122.186 120.400 0.002 0.000 2.062 2 K HA 0.268 4.589 4.320 0.000 0.000 0.205 2 K C 1.758 178.359 176.600 0.003 0.000 1.051 2 K CA 1.738 58.026 56.287 0.002 0.000 0.941 2 K CB -0.404 32.097 32.500 0.002 0.000 0.719 2 K HN 0.269 nan 8.250 nan 0.000 0.440 3 V N 1.428 121.344 119.914 0.003 0.000 2.287 3 V HA -0.294 3.827 4.120 0.000 0.000 0.248 3 V C 2.410 178.507 176.094 0.004 0.000 1.053 3 V CA 2.270 64.572 62.300 0.003 0.000 1.027 3 V CB -0.508 31.317 31.823 0.003 0.000 0.646 3 V HN 0.438 nan 8.190 nan 0.000 0.447 4 K N -0.310 120.092 120.400 0.004 0.000 2.063 4 K HA -0.269 4.051 4.320 0.000 0.000 0.208 4 K C 2.239 178.842 176.600 0.005 0.000 1.048 4 K CA 1.940 58.230 56.287 0.005 0.000 0.928 4 K CB -0.178 32.324 32.500 0.004 0.000 0.713 4 K HN 0.540 nan 8.250 nan 0.000 0.442 5 Q N 0.271 120.074 119.800 0.004 0.000 2.084 5 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 5 Q C 2.206 178.208 176.000 0.005 0.000 0.978 5 Q CA 1.572 57.378 55.803 0.004 0.000 0.844 5 Q CB -0.043 28.697 28.738 0.003 0.000 0.898 5 Q HN 0.339 nan 8.270 nan 0.000 0.426 6 L N -0.436 120.789 121.223 0.004 0.000 2.109 6 L HA -0.145 4.196 4.340 0.000 0.000 0.207 6 L C 2.263 179.136 176.870 0.005 0.000 1.086 6 L CA 0.499 55.342 54.840 0.004 0.000 0.760 6 L CB -0.285 41.775 42.059 0.003 0.000 0.910 6 L HN 0.078 nan 8.230 nan 0.000 0.437 7 V N -0.264 119.654 119.914 0.007 0.000 2.343 7 V HA -0.297 3.823 4.120 0.000 0.000 0.247 7 V C 2.112 178.213 176.094 0.012 0.000 1.051 7 V CA 1.868 64.173 62.300 0.009 0.000 1.036 7 V CB -0.496 31.333 31.823 0.010 0.000 0.654 7 V HN 0.428 nan 8.190 nan 0.000 0.451 8 D N -0.110 120.296 120.400 0.011 0.000 2.123 8 D HA -0.185 4.455 4.640 0.000 0.000 0.196 8 D C 2.182 178.490 176.300 0.013 0.000 0.992 8 D CA 1.399 55.406 54.000 0.012 0.000 0.833 8 D CB -0.192 40.614 40.800 0.009 0.000 0.954 8 D HN 0.291 nan 8.370 nan 0.000 0.455 9 K N 0.943 121.348 120.400 0.009 0.000 2.026 9 K HA -0.071 4.250 4.320 0.000 0.000 0.208 9 K C 1.962 178.567 176.600 0.008 0.000 1.048 9 K CA 0.755 57.047 56.287 0.008 0.000 0.929 9 K CB -0.667 31.836 32.500 0.005 0.000 0.713 9 K HN -0.037 nan 8.250 nan 0.000 0.439 10 V N 1.548 121.466 119.914 0.007 0.000 2.282 10 V HA -0.274 3.846 4.120 0.000 0.000 0.249 10 V C 2.111 178.213 176.094 0.013 0.000 1.057 10 V CA 2.349 64.652 62.300 0.005 0.000 1.032 10 V CB -0.489 31.337 31.823 0.004 0.000 0.645 10 V HN 0.438 nan 8.190 nan 0.000 0.447 11 E N -0.654 119.560 120.200 0.023 0.000 2.150 11 E HA -0.213 4.137 4.350 0.000 0.000 0.193 11 E C 2.329 178.957 176.600 0.047 0.000 0.985 11 E CA 0.903 57.328 56.400 0.042 0.000 0.814 11 E CB -0.129 29.597 29.700 0.042 0.000 0.752 11 E HN 0.583 nan 8.360 nan 0.000 0.466 12 E N 1.216 121.435 120.200 0.032 0.000 2.072 12 E HA -0.171 4.180 4.350 0.000 0.000 0.191 12 E C 2.106 178.724 176.600 0.030 0.000 0.985 12 E CA 0.736 57.155 56.400 0.031 0.000 0.801 12 E CB 0.016 29.727 29.700 0.019 0.000 0.750 12 E HN 0.272 nan 8.360 nan 0.000 0.452 13 L N 0.581 121.814 121.223 0.016 0.000 2.093 13 L HA -0.143 4.197 4.340 0.000 0.000 0.208 13 L C 2.721 179.585 176.870 -0.011 0.000 1.085 13 L CA 0.600 55.441 54.840 0.003 0.000 0.755 13 L CB -0.342 41.712 42.059 -0.009 0.000 0.904 13 L HN 0.156 nan 8.230 nan 0.000 0.435 14 L N -0.996 120.218 121.223 -0.015 0.000 2.083 14 L HA -0.223 4.117 4.340 0.000 0.000 0.209 14 L C 2.854 179.739 176.870 0.025 0.000 1.083 14 L CA 1.345 56.139 54.840 -0.076 0.000 0.752 14 L CB -0.622 41.414 42.059 -0.039 0.000 0.899 14 L HN 0.292 nan 8.230 nan 0.000 0.433 15 S N 0.126 115.912 115.700 0.143 0.000 2.370 15 S HA -0.232 4.239 4.470 0.000 0.000 0.226 15 S C 2.017 176.723 174.600 0.177 0.000 1.033 15 S CA 1.539 59.870 58.200 0.218 0.000 1.011 15 S CB -0.025 63.248 63.200 0.121 0.000 0.852 15 S HN 0.342 nan 8.310 nan 0.000 0.457 16 K N 0.921 121.380 120.400 0.098 0.000 2.097 16 K HA -0.047 4.273 4.320 0.000 0.000 0.205 16 K C 2.312 178.974 176.600 0.102 0.000 1.050 16 K CA 1.154 57.502 56.287 0.101 0.000 0.938 16 K CB -0.300 32.235 32.500 0.058 0.000 0.718 16 K HN 0.390 nan 8.250 nan 0.000 0.442 17 N N 0.558 119.266 118.700 0.015 0.000 2.069 17 N HA -0.191 4.549 4.740 0.000 0.000 0.191 17 N C 1.746 177.236 175.510 -0.034 0.000 1.031 17 N CA 1.576 54.587 53.050 -0.064 0.000 0.852 17 N CB -0.138 38.232 38.487 -0.194 0.000 1.018 17 N HN 0.152 nan 8.380 nan 0.000 0.423 18 Y N 0.570 120.897 120.300 0.045 0.000 2.165 18 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 18 Y C 2.669 178.605 175.900 0.061 0.000 1.155 18 Y CA 1.798 59.924 58.100 0.043 0.000 1.164 18 Y CB -1.102 37.386 38.460 0.046 0.000 0.978 18 Y HN 0.384 nan 8.280 nan 0.000 0.513 19 H N -0.280 118.888 119.070 0.163 0.000 2.357 19 H HA -0.107 4.449 4.556 0.000 0.000 0.301 19 H C 1.940 177.304 175.328 0.060 0.000 1.082 19 H CA 1.852 57.954 56.048 0.091 0.000 1.342 19 H CB -0.473 29.327 29.762 0.064 0.000 1.389 19 H HN 0.278 nan 8.280 nan 0.000 0.511 20 L N -0.728 120.452 121.223 -0.072 0.000 2.093 20 L HA -0.125 4.215 4.340 0.000 0.000 0.208 20 L C 2.574 179.378 176.870 -0.109 0.000 1.085 20 L CA 0.829 55.583 54.840 -0.143 0.000 0.755 20 L CB -0.357 41.677 42.059 -0.042 0.000 0.904 20 L HN 0.181 nan 8.230 nan 0.000 0.435 21 V N 0.332 120.221 119.914 -0.043 0.000 2.332 21 V HA -0.339 3.781 4.120 0.000 0.000 0.248 21 V C 2.057 178.136 176.094 -0.025 0.000 1.055 21 V CA 2.303 64.593 62.300 -0.017 0.000 1.038 21 V CB -0.758 31.084 31.823 0.031 0.000 0.651 21 V HN 0.526 nan 8.190 nan 0.000 0.450 22 N N -0.595 118.088 118.700 -0.029 0.000 2.120 22 N HA -0.184 4.556 4.740 0.000 0.000 0.188 22 N C 1.891 177.351 175.510 -0.083 0.000 1.024 22 N CA 1.180 54.209 53.050 -0.036 0.000 0.852 22 N CB -0.066 38.413 38.487 -0.013 0.000 1.003 22 N HN 0.454 nan 8.380 nan 0.000 0.424 23 E N 0.616 120.712 120.200 -0.174 0.000 2.072 23 E HA -0.099 4.251 4.350 0.000 0.000 0.191 23 E C 2.258 178.808 176.600 -0.083 0.000 0.985 23 E CA 0.639 56.945 56.400 -0.156 0.000 0.801 23 E CB -0.338 29.216 29.700 -0.243 0.000 0.750 23 E HN 0.179 nan 8.360 nan 0.000 0.452 24 V N 1.852 121.722 119.914 -0.073 0.000 2.287 24 V HA -0.290 3.830 4.120 0.000 0.000 0.248 24 V C 2.509 178.585 176.094 -0.030 0.000 1.053 24 V CA 1.939 64.213 62.300 -0.043 0.000 1.027 24 V CB -1.005 30.797 31.823 -0.036 0.000 0.646 24 V HN 0.244 nan 8.190 nan 0.000 0.447 25 A N 0.009 122.813 122.820 -0.027 0.000 1.908 25 A HA -0.282 4.038 4.320 0.000 0.000 0.218 25 A C 2.437 180.013 177.584 -0.014 0.000 1.181 25 A CA 2.238 54.266 52.037 -0.014 0.000 0.627 25 A CB -0.595 18.401 19.000 -0.006 0.000 0.818 25 A HN 0.507 nan 8.150 nan 0.000 0.445 26 R N -0.461 120.027 120.500 -0.020 0.000 2.070 26 R HA -0.065 4.276 4.340 0.000 0.000 0.233 26 R C 2.068 178.360 176.300 -0.013 0.000 1.137 26 R CA 1.641 57.733 56.100 -0.014 0.000 0.945 26 R CB -0.417 29.873 30.300 -0.016 0.000 0.845 26 R HN 0.508 nan 8.270 nan 0.000 0.430 27 L N 0.068 121.281 121.223 -0.018 0.000 2.017 27 L HA -0.155 4.185 4.340 0.000 0.000 0.208 27 L C 2.541 179.404 176.870 -0.011 0.000 1.073 27 L CA 0.960 55.792 54.840 -0.014 0.000 0.745 27 L CB -0.423 41.624 42.059 -0.019 0.000 0.894 27 L HN 0.144 nan 8.230 nan 0.000 0.432 28 V N 0.014 119.922 119.914 -0.011 0.000 2.490 28 V HA -0.267 3.853 4.120 0.000 0.000 0.250 28 V C 2.417 178.508 176.094 -0.006 0.000 1.061 28 V CA 1.736 64.031 62.300 -0.008 0.000 1.064 28 V CB -0.305 31.513 31.823 -0.009 0.000 0.670 28 V HN 0.435 nan 8.190 nan 0.000 0.461 29 K N -0.277 120.120 120.400 -0.005 0.000 2.209 29 K HA -0.079 4.241 4.320 0.000 0.000 0.204 29 K C 1.871 178.469 176.600 -0.003 0.000 1.048 29 K CA 1.336 57.621 56.287 -0.003 0.000 0.940 29 K CB -0.225 32.274 32.500 -0.003 0.000 0.729 29 K HN 0.434 nan 8.250 nan 0.000 0.451 30 L N 1.076 122.297 121.223 -0.003 0.000 2.478 30 L HA -0.021 4.319 4.340 0.000 0.000 0.223 30 L C 1.000 177.869 176.870 -0.002 0.000 1.140 30 L CA -0.044 54.794 54.840 -0.002 0.000 0.842 30 L CB -0.210 41.848 42.059 -0.002 0.000 0.953 30 L HN -0.086 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