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 2f3c_1_I DATA FIRST_RESID 5 DATA SEQUENCE DcAcPRVLHR VcGSDGNTYS NPcTLDcAKH EGKPDLVQVH EGPcDP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.282 176.300 -0.031 0.000 2.045 5 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 5 D CB 0.000 40.756 40.800 -0.073 0.000 0.688 6 c N 2.054 120.635 118.600 -0.031 0.000 2.573 6 c HA 0.686 5.253 4.570 -0.006 0.000 0.369 6 c C 0.313 174.385 174.090 -0.030 0.000 1.205 6 c CA -0.119 56.181 56.329 -0.048 0.000 1.535 6 c CB -2.472 40.011 42.510 -0.045 0.000 2.159 6 c HN 0.378 nan 8.230 nan 0.000 0.558 7 A N 5.833 128.631 122.820 -0.036 0.000 2.269 7 A HA 0.607 4.923 4.320 -0.006 0.000 0.302 7 A C -0.076 177.496 177.584 -0.021 0.000 1.266 7 A CA -0.215 51.808 52.037 -0.023 0.000 0.894 7 A CB 0.120 19.106 19.000 -0.024 0.000 1.147 7 A HN 0.888 nan 8.150 nan 0.000 0.537 8 c N 4.296 122.890 118.600 -0.009 0.000 2.456 8 c HA 0.701 5.267 4.570 -0.006 0.000 0.325 8 c C -1.802 172.289 174.090 0.001 0.000 1.217 8 c CA -0.902 55.425 56.329 -0.004 0.000 1.687 8 c CB 1.198 43.713 42.510 0.008 0.000 2.270 8 c HN 0.843 nan 8.230 nan 0.000 0.499 9 P HA 0.174 nan 4.420 nan 0.000 0.269 9 P C -0.384 176.923 177.300 0.011 0.000 1.217 9 P CA 0.036 63.136 63.100 0.001 0.000 0.783 9 P CB 0.691 32.388 31.700 -0.004 0.000 0.898 10 R N 0.314 120.821 120.500 0.012 0.000 2.702 10 R HA 0.268 4.605 4.340 -0.006 0.000 0.314 10 R C 0.259 176.573 176.300 0.024 0.000 1.152 10 R CA -0.404 55.708 56.100 0.019 0.000 1.097 10 R CB 0.015 30.324 30.300 0.014 0.000 1.343 10 R HN 0.273 nan 8.270 nan 0.000 0.575 11 V N 1.197 121.127 119.914 0.028 0.000 2.649 11 V HA 0.163 4.280 4.120 -0.006 0.000 0.292 11 V C -0.496 175.637 176.094 0.064 0.000 1.055 11 V CA -0.669 61.654 62.300 0.040 0.000 1.023 11 V CB 1.056 32.896 31.823 0.029 0.000 0.992 11 V HN 0.120 nan 8.190 nan 0.000 0.480 12 L N 6.779 128.045 121.223 0.072 0.000 2.261 12 L HA 0.501 4.838 4.340 -0.006 0.000 0.289 12 L C -0.456 176.498 176.870 0.140 0.000 1.059 12 L CA 0.187 55.076 54.840 0.082 0.000 0.816 12 L CB 0.416 42.505 42.059 0.050 0.000 1.191 12 L HN 0.872 nan 8.230 nan 0.000 0.431 13 H N 3.895 122.982 119.070 0.027 0.000 2.514 13 H HA 0.403 4.956 4.556 -0.005 0.000 0.226 13 H C -0.350 175.001 175.328 0.038 0.000 1.421 13 H CA -0.478 55.588 56.048 0.029 0.000 1.394 13 H CB 0.177 29.954 29.762 0.025 0.000 1.701 13 H HN 0.571 nan 8.280 nan 0.000 0.515 14 R N 1.496 121.954 120.500 -0.069 0.000 2.485 14 R HA 0.170 4.507 4.340 -0.006 0.000 0.304 14 R C -0.059 176.203 176.300 -0.064 0.000 0.934 14 R CA 0.788 56.865 56.100 -0.039 0.000 1.102 14 R CB 0.248 30.524 30.300 -0.039 0.000 0.906 14 R HN 0.322 nan 8.270 nan 0.000 0.407 15 V N 0.248 120.171 119.914 0.015 0.000 3.158 15 V HA 0.570 4.687 4.120 -0.006 0.000 0.315 15 V C -0.551 175.532 176.094 -0.019 0.000 1.148 15 V CA -1.217 61.084 62.300 0.001 0.000 1.042 15 V CB 2.095 33.946 31.823 0.047 0.000 1.101 15 V HN 0.843 nan 8.190 nan 0.000 0.448 16 c N 1.837 120.336 118.600 -0.168 0.000 2.319 16 c HA 0.873 5.439 4.570 -0.006 0.000 0.323 16 c C 0.859 174.884 174.090 -0.108 0.000 1.277 16 c CA 0.393 56.579 56.329 -0.238 0.000 1.517 16 c CB -0.367 41.681 42.510 -0.770 0.000 2.206 16 c HN 1.447 nan 8.230 nan 0.000 0.486 17 G N 3.592 112.451 108.800 0.098 0.000 2.537 17 G HA2 0.370 4.327 3.960 -0.006 0.000 0.273 17 G HA3 0.370 4.327 3.960 -0.006 0.000 0.273 17 G C 0.934 175.863 174.900 0.050 0.000 1.189 17 G CA 0.336 45.516 45.100 0.132 0.000 0.881 17 G HN 1.257 nan 8.290 nan 0.000 0.535 18 S N -0.466 115.252 115.700 0.029 0.000 2.507 18 S HA -0.124 4.342 4.470 -0.006 0.000 0.235 18 S C 1.397 176.019 174.600 0.037 0.000 0.988 18 S CA 1.326 59.539 58.200 0.021 0.000 0.944 18 S CB -0.035 63.169 63.200 0.008 0.000 0.762 18 S HN 0.675 nan 8.310 nan 0.000 0.526 19 D N 0.745 121.184 120.400 0.064 0.000 2.340 19 D HA 0.186 4.822 4.640 -0.006 0.000 0.220 19 D C 1.381 177.711 176.300 0.050 0.000 1.039 19 D CA 0.560 54.598 54.000 0.063 0.000 0.866 19 D CB -0.861 39.995 40.800 0.094 0.000 0.913 19 D HN 0.549 nan 8.370 nan 0.000 0.523 20 G N 0.231 109.059 108.800 0.046 0.000 2.153 20 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.252 20 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.252 20 G C -0.177 174.718 174.900 -0.008 0.000 0.994 20 G CA -0.096 45.017 45.100 0.022 0.000 0.698 20 G HN 0.416 nan 8.290 nan 0.000 0.521 21 N N 0.602 119.294 118.700 -0.013 0.000 2.456 21 N HA 0.423 5.160 4.740 -0.006 0.000 0.288 21 N C 0.016 175.388 175.510 -0.229 0.000 1.059 21 N CA -0.013 52.936 53.050 -0.169 0.000 0.946 21 N CB 1.176 39.473 38.487 -0.318 0.000 1.150 21 N HN 0.095 nan 8.380 nan 0.000 0.479 22 T N 2.510 116.914 114.554 -0.250 0.000 2.814 22 T HA 0.196 4.543 4.350 -0.006 0.000 0.297 22 T C -0.230 174.254 174.700 -0.360 0.000 0.956 22 T CA 0.260 62.246 62.100 -0.189 0.000 1.123 22 T CB -0.174 68.627 68.868 -0.112 0.000 0.902 22 T HN 0.191 nan 8.240 nan 0.000 0.528 23 Y N 1.059 121.342 120.300 -0.028 0.000 2.361 23 Y HA 0.268 4.815 4.550 -0.005 0.000 0.332 23 Y C 1.780 177.679 175.900 -0.002 0.000 1.101 23 Y CA -0.599 57.495 58.100 -0.011 0.000 1.137 23 Y CB 1.515 39.971 38.460 -0.007 0.000 1.207 23 Y HN 0.614 nan 8.280 nan 0.000 0.463 24 S N 1.429 117.211 115.700 0.137 0.000 2.402 24 S HA -0.123 4.344 4.470 -0.006 0.000 0.229 24 S C 0.068 174.736 174.600 0.113 0.000 1.021 24 S CA 1.379 59.631 58.200 0.087 0.000 0.974 24 S CB -0.457 62.783 63.200 0.067 0.000 0.800 24 S HN 0.841 nan 8.310 nan 0.000 0.484 25 N N -1.706 117.079 118.700 0.141 0.000 2.708 25 N HA 0.347 5.083 4.740 -0.006 0.000 0.257 25 N C -3.114 172.468 175.510 0.120 0.000 1.373 25 N CA -1.776 51.363 53.050 0.148 0.000 0.843 25 N CB 0.509 39.071 38.487 0.126 0.000 1.503 25 N HN -0.354 nan 8.380 nan 0.000 0.504 26 P HA -0.187 nan 4.420 nan 0.000 0.217 26 P C 1.071 178.375 177.300 0.006 0.000 1.151 26 P CA 1.194 64.326 63.100 0.053 0.000 0.849 26 P CB 0.081 31.812 31.700 0.051 0.000 0.787 27 c N -0.842 117.767 118.600 0.015 0.000 2.446 27 c HA -0.107 4.459 4.570 -0.006 0.000 0.277 27 c C 2.846 176.933 174.090 -0.006 0.000 1.275 27 c CA 2.049 58.376 56.329 -0.004 0.000 1.727 27 c CB -1.739 40.770 42.510 -0.003 0.000 2.010 27 c HN 0.347 nan 8.230 nan 0.000 0.486 28 T N -0.545 114.027 114.554 0.031 0.000 2.904 28 T HA -0.149 4.198 4.350 -0.006 0.000 0.267 28 T C 1.827 176.505 174.700 -0.038 0.000 1.059 28 T CA 1.499 63.634 62.100 0.058 0.000 1.137 28 T CB -0.695 68.260 68.868 0.145 0.000 0.879 28 T HN 0.595 nan 8.240 nan 0.000 0.467 29 L N 1.283 122.403 121.223 -0.172 0.000 1.989 29 L HA -0.142 4.195 4.340 -0.006 0.000 0.211 29 L C 2.392 179.044 176.870 -0.364 0.000 1.071 29 L CA 2.264 56.725 54.840 -0.631 0.000 0.749 29 L CB -0.621 41.195 42.059 -0.405 0.000 0.890 29 L HN 0.172 nan 8.230 nan 0.000 0.431 30 D N -1.253 119.057 120.400 -0.150 0.000 2.158 30 D HA -0.226 4.410 4.640 -0.006 0.000 0.197 30 D C 2.187 178.509 176.300 0.036 0.000 0.995 30 D CA 1.600 55.583 54.000 -0.029 0.000 0.846 30 D CB -0.046 40.752 40.800 -0.004 0.000 0.941 30 D HN 0.483 nan 8.370 nan 0.000 0.456 31 c N -0.079 118.511 118.600 -0.017 0.000 2.476 31 c HA 0.070 4.637 4.570 -0.006 0.000 0.278 31 c C 2.844 176.953 174.090 0.033 0.000 1.274 31 c CA 0.627 56.968 56.329 0.019 0.000 1.713 31 c CB -1.110 41.405 42.510 0.009 0.000 2.039 31 c HN 0.404 nan 8.230 nan 0.000 0.484 32 A N 0.995 123.797 122.820 -0.030 0.000 1.902 32 A HA -0.236 4.080 4.320 -0.006 0.000 0.217 32 A C 2.249 179.815 177.584 -0.029 0.000 1.181 32 A CA 2.103 54.136 52.037 -0.007 0.000 0.623 32 A CB -0.652 18.349 19.000 0.002 0.000 0.818 32 A HN 0.703 nan 8.150 nan 0.000 0.443 33 K N -1.037 119.311 120.400 -0.087 0.000 2.009 33 K HA -0.251 4.066 4.320 -0.006 0.000 0.210 33 K C 1.815 178.368 176.600 -0.079 0.000 1.049 33 K CA 1.819 58.053 56.287 -0.089 0.000 0.929 33 K CB -0.474 31.959 32.500 -0.111 0.000 0.714 33 K HN 0.654 nan 8.250 nan 0.000 0.440 34 H N -0.040 119.000 119.070 -0.051 0.000 2.524 34 H HA 0.015 4.570 4.556 -0.002 0.000 0.282 34 H C 1.477 176.794 175.328 -0.019 0.000 1.016 34 H CA 0.935 56.964 56.048 -0.031 0.000 1.270 34 H CB 0.549 30.293 29.762 -0.030 0.000 1.394 34 H HN 0.443 nan 8.280 nan 0.000 0.568 35 E N -0.802 119.445 120.200 0.080 0.000 2.251 35 E HA 0.059 4.406 4.350 -0.006 0.000 0.194 35 E C 1.405 178.022 176.600 0.028 0.000 0.964 35 E CA 0.523 56.955 56.400 0.053 0.000 0.868 35 E CB 0.852 30.583 29.700 0.051 0.000 0.828 35 E HN 0.416 nan 8.360 nan 0.000 0.481 36 G N 0.653 109.462 108.800 0.014 0.000 3.988 36 G HA2 0.066 4.022 3.960 -0.006 0.000 0.195 36 G HA3 0.066 4.022 3.960 -0.006 0.000 0.195 36 G C 0.029 174.928 174.900 -0.002 0.000 1.060 36 G CA -0.374 44.731 45.100 0.008 0.000 0.847 36 G HN -0.127 nan 8.290 nan 0.000 0.515 37 K N 1.344 121.733 120.400 -0.017 0.000 2.687 37 K HA 0.329 4.646 4.320 -0.006 0.000 0.197 37 K C -2.157 174.408 176.600 -0.060 0.000 1.049 37 K CA -1.652 54.620 56.287 -0.026 0.000 1.030 37 K CB 2.785 35.280 32.500 -0.007 0.000 1.261 37 K HN -0.115 nan 8.250 nan 0.000 0.565 38 P HA -0.207 nan 4.420 nan 0.000 0.216 38 P C 0.578 177.828 177.300 -0.084 0.000 1.150 38 P CA 1.240 64.281 63.100 -0.099 0.000 0.837 38 P CB 0.172 31.825 31.700 -0.080 0.000 0.786 39 D N -1.189 119.178 120.400 -0.055 0.000 2.336 39 D HA -0.024 4.613 4.640 -0.006 0.000 0.229 39 D C 0.517 176.793 176.300 -0.040 0.000 1.061 39 D CA -0.157 53.818 54.000 -0.042 0.000 0.875 39 D CB -0.766 40.019 40.800 -0.026 0.000 0.904 39 D HN 0.077 nan 8.370 nan 0.000 0.525 40 L N 0.997 122.188 121.223 -0.054 0.000 2.410 40 L HA 0.295 4.631 4.340 -0.006 0.000 0.273 40 L C -0.689 176.137 176.870 -0.073 0.000 1.152 40 L CA -0.039 54.765 54.840 -0.059 0.000 0.855 40 L CB 1.122 43.129 42.059 -0.087 0.000 1.129 40 L HN -0.123 nan 8.230 nan 0.000 0.463 41 V N 4.931 124.811 119.914 -0.057 0.000 2.971 41 V HA 0.318 4.434 4.120 -0.006 0.000 0.309 41 V C -0.539 175.527 176.094 -0.047 0.000 1.130 41 V CA -0.784 61.487 62.300 -0.048 0.000 0.964 41 V CB 2.083 33.891 31.823 -0.026 0.000 1.029 41 V HN 0.816 nan 8.190 nan 0.000 0.427 42 Q N 1.957 121.730 119.800 -0.044 0.000 2.293 42 Q HA 0.297 4.633 4.340 -0.006 0.000 0.263 42 Q C 0.183 176.166 176.000 -0.027 0.000 1.002 42 Q CA -0.129 55.650 55.803 -0.040 0.000 0.910 42 Q CB 1.579 30.303 28.738 -0.024 0.000 1.185 42 Q HN 0.660 nan 8.270 nan 0.000 0.401 43 V N 3.899 123.778 119.914 -0.058 0.000 2.379 43 V HA -0.057 4.059 4.120 -0.006 0.000 0.243 43 V C 0.178 176.308 176.094 0.060 0.000 1.035 43 V CA 1.719 64.011 62.300 -0.013 0.000 1.035 43 V CB -0.508 31.307 31.823 -0.013 0.000 0.673 43 V HN 0.978 nan 8.190 nan 0.000 0.457 44 H N -2.796 116.292 119.070 0.029 0.000 3.003 44 H HA 0.540 5.093 4.556 -0.005 0.000 0.327 44 H C -0.921 174.421 175.328 0.022 0.000 1.353 44 H CA -1.077 54.985 56.048 0.023 0.000 1.142 44 H CB 0.460 30.231 29.762 0.015 0.000 1.864 44 H HN 0.125 nan 8.280 nan 0.000 0.529 45 E N 0.494 120.806 120.200 0.188 0.000 2.392 45 E HA 0.427 4.774 4.350 -0.006 0.000 0.256 45 E C 0.445 177.155 176.600 0.183 0.000 1.145 45 E CA 0.227 56.686 56.400 0.099 0.000 0.929 45 E CB 0.608 30.337 29.700 0.049 0.000 0.998 45 E HN 1.069 nan 8.360 nan 0.000 0.442 46 G N 1.354 110.168 108.800 0.024 0.000 2.814 46 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.677 46 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.677 46 G C -2.786 172.162 174.900 0.080 0.000 1.429 46 G CA -1.172 43.954 45.100 0.043 0.000 0.868 46 G HN 0.344 nan 8.290 nan 0.000 0.553 47 P HA 0.348 nan 4.420 nan 0.000 0.269 47 P C 0.732 178.109 177.300 0.127 0.000 1.215 47 P CA -0.372 62.755 63.100 0.045 0.000 0.780 47 P CB 0.458 32.171 31.700 0.022 0.000 0.898 48 c N 1.511 120.145 118.600 0.056 0.000 2.700 48 c HA 0.076 4.643 4.570 -0.006 0.000 0.397 48 c C 1.046 175.194 174.090 0.097 0.000 1.301 48 c CA 0.225 56.616 56.329 0.103 0.000 2.219 48 c CB -0.939 41.585 42.510 0.024 0.000 2.699 48 c HN 0.591 nan 8.230 nan 0.000 0.669 49 D N 1.654 122.120 120.400 0.110 0.000 2.383 49 D HA 0.329 4.965 4.640 -0.006 0.000 0.252 49 D C -1.598 174.722 176.300 0.034 0.000 1.166 49 D CA -0.469 53.563 54.000 0.053 0.000 0.879 49 D CB 0.422 41.248 40.800 0.042 0.000 1.164 49 D HN 0.354 nan 8.370 nan 0.000 0.462 50 P HA 0.000 nan 4.420 nan 0.000 0.216 50 P CA 0.000 63.102 63.100 0.004 0.000 0.800 50 P CB 0.000 31.699 31.700 -0.001 0.000 0.726