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 3ir0_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.798 175.800 -0.004 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 1 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 2 V N 3.819 123.732 119.914 -0.001 0.000 2.357 2 V HA 0.357 4.455 4.120 -0.036 0.000 0.284 2 V C 0.040 176.134 176.094 0.001 0.000 1.018 2 V CA -1.481 60.819 62.300 -0.000 0.000 0.841 2 V CB 0.977 32.804 31.823 0.006 0.000 0.991 2 V HN 0.895 nan 8.190 nan 0.000 0.437 3 N N 3.846 122.542 118.700 -0.006 0.000 2.288 3 N HA 0.206 4.924 4.740 -0.036 0.000 0.237 3 N C -0.416 175.095 175.510 0.002 0.000 1.311 3 N CA -0.399 52.647 53.050 -0.007 0.000 0.909 3 N CB 0.664 39.139 38.487 -0.019 0.000 1.167 3 N HN 0.652 nan 8.380 nan 0.000 0.476 4 Q N -0.029 119.775 119.800 0.007 0.000 2.378 4 Q HA 0.329 4.647 4.340 -0.036 0.000 0.276 4 Q C -0.237 175.797 176.000 0.056 0.000 1.083 4 Q CA -0.580 55.254 55.803 0.053 0.000 0.856 4 Q CB 0.933 29.689 28.738 0.030 0.000 1.383 4 Q HN 0.499 nan 8.270 nan 0.000 0.458 5 H N 0.569 119.622 119.070 -0.029 0.000 2.764 5 H HA 0.287 4.820 4.556 -0.039 0.000 0.341 5 H C -0.403 174.908 175.328 -0.028 0.000 1.072 5 H CA 0.169 56.204 56.048 -0.021 0.000 1.444 5 H CB 0.640 30.391 29.762 -0.019 0.000 1.458 5 H HN 0.203 nan 8.280 nan 0.000 0.572 6 L N 3.684 124.954 121.223 0.080 0.000 2.376 6 L HA 0.301 4.619 4.340 -0.036 0.000 0.275 6 L C -0.745 176.177 176.870 0.087 0.000 0.987 6 L CA -0.457 54.423 54.840 0.067 0.000 0.828 6 L CB 1.536 43.613 42.059 0.029 0.000 1.249 6 L HN 0.572 nan 8.230 nan 0.000 0.409 7 C N 2.496 121.870 119.300 0.124 0.000 2.498 7 C HA 0.851 5.290 4.460 -0.036 0.000 0.316 7 C C 1.192 176.250 174.990 0.113 0.000 1.209 7 C CA 0.082 59.174 59.018 0.122 0.000 1.518 7 C CB 0.721 28.535 27.740 0.124 0.000 2.147 7 C HN 1.119 nan 8.230 nan 0.000 0.483 8 G N 3.118 111.956 108.800 0.063 0.000 2.629 8 G HA2 -0.365 3.574 3.960 -0.036 0.000 0.313 8 G HA3 -0.365 3.574 3.960 -0.036 0.000 0.313 8 G C 1.445 176.283 174.900 -0.103 0.000 1.217 8 G CA 1.327 46.433 45.100 0.010 0.000 0.994 8 G HN 1.562 nan 8.290 nan 0.000 0.549 9 S N -0.456 115.154 115.700 -0.150 0.000 2.419 9 S HA -0.131 4.317 4.470 -0.036 0.000 0.233 9 S C 1.863 176.290 174.600 -0.290 0.000 1.016 9 S CA 1.996 60.047 58.200 -0.249 0.000 0.974 9 S CB -0.529 62.502 63.200 -0.282 0.000 0.786 9 S HN 0.730 nan 8.310 nan 0.000 0.492 10 H N 0.352 119.378 119.070 -0.072 0.000 2.462 10 H HA 0.122 4.664 4.556 -0.024 0.000 0.292 10 H C 2.038 177.310 175.328 -0.094 0.000 1.049 10 H CA 1.313 57.322 56.048 -0.064 0.000 1.334 10 H CB -0.188 29.552 29.762 -0.036 0.000 1.404 10 H HN 0.423 nan 8.280 nan 0.000 0.544 11 L N 1.383 122.591 121.223 -0.026 0.000 2.131 11 L HA -0.075 4.243 4.340 -0.036 0.000 0.206 11 L C 2.392 179.117 176.870 -0.241 0.000 1.087 11 L CA 0.905 55.683 54.840 -0.103 0.000 0.767 11 L CB -0.560 41.449 42.059 -0.084 0.000 0.917 11 L HN 0.076 nan 8.230 nan 0.000 0.441 12 V N -3.740 115.979 119.914 -0.325 0.000 2.809 12 V HA -0.054 4.044 4.120 -0.036 0.000 0.256 12 V C 2.314 178.274 176.094 -0.224 0.000 1.080 12 V CA 1.169 63.255 62.300 -0.356 0.000 1.102 12 V CB -0.879 30.773 31.823 -0.285 0.000 0.705 12 V HN 0.397 nan 8.190 nan 0.000 0.475 13 E N 1.435 121.552 120.200 -0.137 0.000 2.051 13 E HA -0.152 4.176 4.350 -0.036 0.000 0.192 13 E C 2.437 179.019 176.600 -0.030 0.000 0.991 13 E CA 1.692 58.063 56.400 -0.047 0.000 0.799 13 E CB -0.399 29.277 29.700 -0.040 0.000 0.748 13 E HN 0.678 nan 8.360 nan 0.000 0.449 14 A N 1.226 123.995 122.820 -0.084 0.000 1.940 14 A HA -0.170 4.128 4.320 -0.036 0.000 0.219 14 A C 2.353 179.808 177.584 -0.215 0.000 1.176 14 A CA 1.134 53.105 52.037 -0.110 0.000 0.631 14 A CB -0.702 18.243 19.000 -0.092 0.000 0.814 14 A HN 0.163 nan 8.150 nan 0.000 0.446 15 L N -2.182 118.801 121.223 -0.399 0.000 2.017 15 L HA -0.193 4.126 4.340 -0.036 0.000 0.208 15 L C 2.555 179.053 176.870 -0.621 0.000 1.073 15 L CA 1.878 56.306 54.840 -0.688 0.000 0.745 15 L CB -0.726 40.515 42.059 -1.363 0.000 0.894 15 L HN 0.604 nan 8.230 nan 0.000 0.432 16 Y N 0.651 120.596 120.300 -0.592 0.000 2.014 16 Y HA -0.365 4.170 4.550 -0.026 0.000 0.272 16 Y C 2.450 178.324 175.900 -0.042 0.000 1.164 16 Y CA 1.933 59.995 58.100 -0.062 0.000 1.114 16 Y CB -0.610 37.894 38.460 0.073 0.000 0.961 16 Y HN -0.012 nan 8.280 nan 0.000 0.489 17 L N -0.854 120.270 121.223 -0.164 0.000 2.013 17 L HA -0.268 4.050 4.340 -0.036 0.000 0.212 17 L C 2.326 179.075 176.870 -0.202 0.000 1.073 17 L CA 1.703 56.425 54.840 -0.196 0.000 0.753 17 L CB -0.489 41.550 42.059 -0.033 0.000 0.890 17 L HN 0.254 nan 8.230 nan 0.000 0.432 18 V N -1.659 118.153 119.914 -0.171 0.000 2.548 18 V HA -0.280 3.818 4.120 -0.036 0.000 0.249 18 V C 2.161 178.177 176.094 -0.130 0.000 1.055 18 V CA 1.729 63.945 62.300 -0.139 0.000 1.065 18 V CB -0.150 31.593 31.823 -0.134 0.000 0.681 18 V HN 0.604 nan 8.190 nan 0.000 0.462 19 C N -1.381 117.836 119.300 -0.139 0.000 2.535 19 C HA 0.579 5.017 4.460 -0.036 0.000 0.310 19 C C 1.976 176.925 174.990 -0.069 0.000 1.344 19 C CA -0.017 58.969 59.018 -0.052 0.000 1.831 19 C CB -0.432 27.345 27.740 0.061 0.000 2.284 19 C HN 0.739 nan 8.230 nan 0.000 0.523 20 G N 2.409 111.099 108.800 -0.183 0.000 2.591 20 G HA2 -0.359 3.579 3.960 -0.036 0.000 0.298 20 G HA3 -0.359 3.579 3.960 -0.036 0.000 0.298 20 G C 0.903 175.753 174.900 -0.083 0.000 1.195 20 G CA 0.766 45.697 45.100 -0.283 0.000 0.989 20 G HN 0.580 nan 8.290 nan 0.000 0.551 21 E N 1.416 121.588 120.200 -0.048 0.000 2.268 21 E HA -0.114 4.214 4.350 -0.036 0.000 0.195 21 E C 2.357 178.971 176.600 0.025 0.000 0.995 21 E CA 1.302 57.706 56.400 0.006 0.000 0.836 21 E CB -0.214 29.487 29.700 0.002 0.000 0.763 21 E HN 0.727 nan 8.360 nan 0.000 0.491 22 R N 1.290 121.806 120.500 0.026 0.000 2.096 22 R HA 0.024 4.342 4.340 -0.036 0.000 0.235 22 R C 1.467 177.812 176.300 0.076 0.000 1.127 22 R CA 0.757 56.886 56.100 0.048 0.000 0.968 22 R CB -0.691 29.639 30.300 0.049 0.000 0.861 22 R HN 0.304 nan 8.270 nan 0.000 0.440 23 G N 0.802 109.666 108.800 0.106 0.000 2.693 23 G HA2 -0.210 3.728 3.960 -0.036 0.000 0.226 23 G HA3 -0.210 3.728 3.960 -0.036 0.000 0.226 23 G C -0.302 174.745 174.900 0.244 0.000 1.354 23 G CA -0.102 45.078 45.100 0.134 0.000 0.873 23 G HN 0.430 nan 8.290 nan 0.000 0.562 24 F N -2.841 117.150 119.950 0.069 0.000 2.817 24 F HA 0.754 5.256 4.527 -0.041 0.000 0.317 24 F C -0.793 175.089 175.800 0.137 0.000 1.168 24 F CA -1.804 56.203 58.000 0.013 0.000 0.911 24 F CB 0.693 39.637 39.000 -0.093 0.000 1.337 24 F HN 1.142 nan 8.300 nan 0.000 0.464 25 F N 0.849 120.992 119.950 0.321 0.000 2.482 25 F HA 0.664 5.172 4.527 -0.032 0.000 0.331 25 F C -1.500 174.579 175.800 0.464 0.000 1.115 25 F CA -1.716 56.425 58.000 0.236 0.000 0.955 25 F CB 1.049 40.120 39.000 0.118 0.000 1.136 25 F HN 0.644 nan 8.300 nan 0.000 0.452 26 Y N 3.351 123.869 120.300 0.362 0.000 2.491 26 Y HA 0.499 5.037 4.550 -0.019 0.000 0.334 26 Y C -0.289 175.749 175.900 0.231 0.000 0.969 26 Y CA -1.444 56.823 58.100 0.278 0.000 1.241 26 Y CB 1.017 39.657 38.460 0.301 0.000 1.105 26 Y HN 0.814 nan 8.280 nan 0.000 0.503 27 T N 5.909 120.423 114.554 -0.068 0.000 3.154 27 T HA 0.293 4.621 4.350 -0.036 0.000 0.381 27 T C -2.024 172.476 174.700 -0.334 0.000 1.368 27 T CA -1.937 60.047 62.100 -0.193 0.000 1.155 27 T CB 1.171 70.055 68.868 0.026 0.000 1.120 27 T HN 0.472 nan 8.240 nan 0.000 0.570 28 P HA -0.158 nan 4.420 nan 0.000 0.220 28 P C 1.279 178.496 177.300 -0.139 0.000 1.148 28 P CA 1.019 63.899 63.100 -0.366 0.000 0.803 28 P CB 0.220 31.708 31.700 -0.353 0.000 0.782 29 K N -0.364 119.967 120.400 -0.114 0.000 2.211 29 K HA -0.043 4.255 4.320 -0.036 0.000 0.204 29 K C 1.029 177.609 176.600 -0.033 0.000 1.047 29 K CA 0.950 57.205 56.287 -0.053 0.000 0.935 29 K CB -1.680 30.796 32.500 -0.040 0.000 0.728 29 K HN -0.016 nan 8.250 nan 0.000 0.452 30 T N 0.000 114.533 114.554 -0.035 0.000 3.816 30 T HA 0.000 4.328 4.350 -0.036 0.000 0.228 30 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 30 T CB 0.000 68.879 68.868 0.018 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658