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 3crp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVKQLADKV EELLSKNYHL ANEVARLAKL VG 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 32.602 32.600 0.003 0.000 1.302 2 K N 2.859 123.260 120.400 0.002 0.000 2.032 2 K HA 0.030 4.350 4.320 0.000 0.000 0.209 2 K C 1.083 177.684 176.600 0.003 0.000 1.048 2 K CA 2.462 58.750 56.287 0.002 0.000 0.927 2 K CB -0.376 32.125 32.500 0.002 0.000 0.712 2 K HN 0.615 nan 8.250 nan 0.000 0.441 3 V N 0.703 120.619 119.914 0.003 0.000 2.307 3 V HA -0.197 3.923 4.120 0.000 0.000 0.245 3 V C 2.303 178.400 176.094 0.004 0.000 1.045 3 V CA 1.944 64.245 62.300 0.003 0.000 1.024 3 V CB -0.494 31.330 31.823 0.003 0.000 0.651 3 V HN 0.291 nan 8.190 nan 0.000 0.449 4 K N 0.440 120.842 120.400 0.004 0.000 2.057 4 K HA -0.197 4.123 4.320 0.000 0.000 0.207 4 K C 2.261 178.864 176.600 0.005 0.000 1.049 4 K CA 1.566 57.856 56.287 0.005 0.000 0.931 4 K CB -0.598 31.904 32.500 0.004 0.000 0.714 4 K HN 0.431 nan 8.250 nan 0.000 0.440 5 Q N 0.317 120.120 119.800 0.004 0.000 2.096 5 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 5 Q C 2.006 178.008 176.000 0.005 0.000 0.982 5 Q CA 1.680 57.486 55.803 0.004 0.000 0.850 5 Q CB -0.118 28.622 28.738 0.003 0.000 0.901 5 Q HN 0.442 nan 8.270 nan 0.000 0.422 6 L N -0.031 121.195 121.223 0.004 0.000 2.131 6 L HA -0.066 4.274 4.340 0.000 0.000 0.206 6 L C 2.605 179.478 176.870 0.006 0.000 1.087 6 L CA 0.818 55.661 54.840 0.004 0.000 0.767 6 L CB -0.546 41.515 42.059 0.003 0.000 0.917 6 L HN 0.155 nan 8.230 nan 0.000 0.441 7 A N -0.008 122.815 122.820 0.006 0.000 1.902 7 A HA -0.231 4.089 4.320 0.000 0.000 0.217 7 A C 1.924 179.515 177.584 0.011 0.000 1.181 7 A CA 1.965 54.007 52.037 0.009 0.000 0.623 7 A CB -0.493 18.512 19.000 0.009 0.000 0.818 7 A HN 0.331 nan 8.150 nan 0.000 0.443 8 D N -0.476 119.930 120.400 0.010 0.000 2.144 8 D HA -0.135 4.505 4.640 0.000 0.000 0.199 8 D C 1.913 178.220 176.300 0.013 0.000 0.984 8 D CA 1.605 55.612 54.000 0.012 0.000 0.834 8 D CB -0.172 40.633 40.800 0.010 0.000 0.955 8 D HN 0.398 nan 8.370 nan 0.000 0.465 9 K N 0.966 121.372 120.400 0.010 0.000 2.057 9 K HA -0.083 4.237 4.320 0.000 0.000 0.207 9 K C 1.935 178.540 176.600 0.009 0.000 1.049 9 K CA 0.715 57.007 56.287 0.009 0.000 0.931 9 K CB -0.590 31.913 32.500 0.006 0.000 0.714 9 K HN -0.061 nan 8.250 nan 0.000 0.440 10 V N 1.682 121.601 119.914 0.008 0.000 2.282 10 V HA -0.284 3.836 4.120 0.000 0.000 0.249 10 V C 2.140 178.244 176.094 0.016 0.000 1.057 10 V CA 2.316 64.620 62.300 0.007 0.000 1.032 10 V CB -0.476 31.351 31.823 0.007 0.000 0.645 10 V HN 0.443 nan 8.190 nan 0.000 0.447 11 E N -0.414 119.801 120.200 0.025 0.000 2.077 11 E HA -0.273 4.077 4.350 0.000 0.000 0.193 11 E C 2.254 178.882 176.600 0.048 0.000 0.989 11 E CA 1.331 57.756 56.400 0.043 0.000 0.800 11 E CB -0.158 29.565 29.700 0.039 0.000 0.746 11 E HN 0.737 nan 8.360 nan 0.000 0.452 12 E N 1.210 121.430 120.200 0.032 0.000 2.058 12 E HA -0.200 4.150 4.350 0.000 0.000 0.194 12 E C 2.199 178.819 176.600 0.033 0.000 0.997 12 E CA 0.865 57.284 56.400 0.032 0.000 0.801 12 E CB -0.019 29.693 29.700 0.020 0.000 0.746 12 E HN 0.208 nan 8.360 nan 0.000 0.450 13 L N 0.613 121.847 121.223 0.020 0.000 2.141 13 L HA -0.134 4.206 4.340 0.000 0.000 0.209 13 L C 2.622 179.489 176.870 -0.005 0.000 1.094 13 L CA 0.500 55.344 54.840 0.007 0.000 0.763 13 L CB -0.277 41.779 42.059 -0.005 0.000 0.908 13 L HN 0.256 nan 8.230 nan 0.000 0.437 14 L N -1.010 120.210 121.223 -0.005 0.000 2.093 14 L HA -0.196 4.144 4.340 0.000 0.000 0.208 14 L C 2.840 179.744 176.870 0.057 0.000 1.085 14 L CA 1.104 55.912 54.840 -0.054 0.000 0.755 14 L CB -0.410 41.645 42.059 -0.007 0.000 0.904 14 L HN 0.244 nan 8.230 nan 0.000 0.435 15 S N 0.020 115.813 115.700 0.156 0.000 2.368 15 S HA -0.256 4.214 4.470 0.000 0.000 0.225 15 S C 2.094 176.807 174.600 0.188 0.000 1.030 15 S CA 1.680 60.017 58.200 0.229 0.000 0.999 15 S CB -0.061 63.215 63.200 0.127 0.000 0.844 15 S HN 0.325 nan 8.310 nan 0.000 0.459 16 K N 1.070 121.536 120.400 0.110 0.000 2.057 16 K HA -0.113 4.208 4.320 0.000 0.000 0.207 16 K C 2.263 178.921 176.600 0.097 0.000 1.049 16 K CA 1.368 57.724 56.287 0.115 0.000 0.931 16 K CB -0.401 32.142 32.500 0.071 0.000 0.714 16 K HN 0.388 nan 8.250 nan 0.000 0.440 17 N N -0.043 118.659 118.700 0.004 0.000 2.061 17 N HA -0.217 4.523 4.740 0.000 0.000 0.193 17 N C 1.711 177.194 175.510 -0.046 0.000 1.030 17 N CA 1.628 54.628 53.050 -0.083 0.000 0.856 17 N CB -0.182 38.173 38.487 -0.221 0.000 1.023 17 N HN 0.240 nan 8.380 nan 0.000 0.424 18 Y N 0.208 120.536 120.300 0.046 0.000 2.181 18 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 18 Y C 2.624 178.567 175.900 0.073 0.000 1.146 18 Y CA 1.622 59.750 58.100 0.047 0.000 1.164 18 Y CB -0.964 37.524 38.460 0.047 0.000 0.982 18 Y HN 0.345 nan 8.280 nan 0.000 0.515 19 H N -0.094 119.074 119.070 0.165 0.000 2.321 19 H HA -0.122 4.434 4.556 0.000 0.000 0.300 19 H C 1.963 177.326 175.328 0.058 0.000 1.087 19 H CA 1.939 58.041 56.048 0.089 0.000 1.319 19 H CB -0.531 29.269 29.762 0.063 0.000 1.379 19 H HN 0.252 nan 8.280 nan 0.000 0.501 20 L N -0.237 120.928 121.223 -0.095 0.000 2.042 20 L HA -0.160 4.180 4.340 0.000 0.000 0.210 20 L C 2.863 179.661 176.870 -0.120 0.000 1.076 20 L CA 1.150 55.885 54.840 -0.176 0.000 0.749 20 L CB -0.741 41.275 42.059 -0.072 0.000 0.893 20 L HN 0.438 nan 8.230 nan 0.000 0.432 21 A N 0.096 122.889 122.820 -0.045 0.000 1.933 21 A HA -0.201 4.119 4.320 0.000 0.000 0.218 21 A C 2.056 179.632 177.584 -0.013 0.000 1.175 21 A CA 1.828 53.853 52.037 -0.019 0.000 0.628 21 A CB -0.536 18.473 19.000 0.014 0.000 0.814 21 A HN 0.424 nan 8.150 nan 0.000 0.444 22 N N 0.078 118.778 118.700 0.001 0.000 2.166 22 N HA -0.114 4.626 4.740 0.000 0.000 0.186 22 N C 1.591 177.073 175.510 -0.047 0.000 1.019 22 N CA 1.280 54.333 53.050 0.005 0.000 0.856 22 N CB -0.282 38.240 38.487 0.058 0.000 0.993 22 N HN 0.479 nan 8.380 nan 0.000 0.426 23 E N 0.521 120.637 120.200 -0.140 0.000 2.072 23 E HA -0.044 4.306 4.350 0.000 0.000 0.191 23 E C 2.129 178.682 176.600 -0.079 0.000 0.985 23 E CA 0.410 56.725 56.400 -0.142 0.000 0.801 23 E CB -0.292 29.248 29.700 -0.266 0.000 0.750 23 E HN 0.101 nan 8.360 nan 0.000 0.452 24 V N 1.787 121.658 119.914 -0.072 0.000 2.332 24 V HA -0.286 3.834 4.120 0.000 0.000 0.248 24 V C 2.462 178.540 176.094 -0.027 0.000 1.055 24 V CA 1.915 64.189 62.300 -0.043 0.000 1.038 24 V CB -0.874 30.927 31.823 -0.036 0.000 0.651 24 V HN 0.245 nan 8.190 nan 0.000 0.450 25 A N -0.033 122.774 122.820 -0.021 0.000 1.877 25 A HA -0.252 4.068 4.320 0.000 0.000 0.216 25 A C 2.413 179.992 177.584 -0.007 0.000 1.186 25 A CA 2.029 54.061 52.037 -0.008 0.000 0.620 25 A CB -0.604 18.397 19.000 0.001 0.000 0.822 25 A HN 0.483 nan 8.150 nan 0.000 0.443 26 R N -0.426 120.068 120.500 -0.009 0.000 2.096 26 R HA -0.134 4.207 4.340 0.000 0.000 0.240 26 R C 1.974 178.270 176.300 -0.007 0.000 1.139 26 R CA 1.951 58.048 56.100 -0.005 0.000 0.952 26 R CB -0.409 29.888 30.300 -0.004 0.000 0.854 26 R HN 0.518 nan 8.270 nan 0.000 0.436 27 L N -0.059 121.155 121.223 -0.014 0.000 2.131 27 L HA -0.002 4.339 4.340 0.000 0.000 0.206 27 L C 2.717 179.582 176.870 -0.009 0.000 1.087 27 L CA 0.929 55.762 54.840 -0.012 0.000 0.767 27 L CB -0.438 41.611 42.059 -0.017 0.000 0.917 27 L HN 0.307 nan 8.230 nan 0.000 0.441 28 A N 0.326 123.140 122.820 -0.010 0.000 1.948 28 A HA -0.235 4.085 4.320 0.000 0.000 0.220 28 A C 2.260 179.841 177.584 -0.004 0.000 1.177 28 A CA 1.695 53.728 52.037 -0.007 0.000 0.636 28 A CB -0.370 18.626 19.000 -0.007 0.000 0.815 28 A HN 0.340 nan 8.150 nan 0.000 0.449 29 K N -0.621 119.777 120.400 -0.003 0.000 2.365 29 K HA 0.067 4.387 4.320 0.000 0.000 0.199 29 K C 1.560 178.159 176.600 -0.001 0.000 1.045 29 K CA 0.879 57.165 56.287 -0.001 0.000 0.962 29 K CB -0.202 32.298 32.500 0.000 0.000 0.759 29 K HN 0.516 nan 8.250 nan 0.000 0.469 30 L N 0.305 121.527 121.223 -0.001 0.000 2.253 30 L HA -0.070 4.270 4.340 0.000 0.000 0.205 30 L C 2.421 179.290 176.870 -0.001 0.000 1.078 30 L CA 0.229 55.069 54.840 -0.001 0.000 0.805 30 L CB -0.552 41.507 42.059 -0.001 0.000 0.963 30 L HN -0.025 nan 8.230 nan 0.000 0.459 31 V N -1.134 118.779 119.914 -0.002 0.000 2.223 31 V HA 0.025 4.145 4.120 0.000 0.000 0.244 31 V C 1.631 177.723 176.094 -0.002 0.000 1.045 31 V CA 1.009 63.308 62.300 -0.003 0.000 1.000 31 V CB -1.879 29.941 31.823 -0.004 0.000 0.635 31 V HN 0.261 nan 8.190 nan 0.000 0.445 32 G N 0.000 108.799 108.800 -0.002 0.000 0.000 32 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 32 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 32 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 32 G HN 0.000 nan 8.290 nan 0.000 0.000