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 3inc_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 0.000 175.789 175.800 -0.018 0.000 0.967 1 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 1 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 2 V N 0.043 120.011 119.914 0.090 0.000 2.785 2 V HA 0.520 4.624 4.120 -0.027 0.000 0.300 2 V C 0.513 176.631 176.094 0.040 0.000 1.062 2 V CA -0.891 61.436 62.300 0.044 0.000 1.029 2 V CB 0.935 32.762 31.823 0.008 0.000 1.024 2 V HN 0.625 nan 8.190 nan 0.000 0.477 3 N N 1.956 120.658 118.700 0.003 0.000 2.267 3 N HA 0.124 4.848 4.740 -0.027 0.000 0.226 3 N C -0.094 175.381 175.510 -0.057 0.000 1.314 3 N CA -0.080 52.954 53.050 -0.027 0.000 0.887 3 N CB 0.113 38.570 38.487 -0.049 0.000 1.120 3 N HN 0.713 nan 8.380 nan 0.000 0.440 4 Q N 0.169 119.928 119.800 -0.068 0.000 2.359 4 Q HA 0.331 4.655 4.340 -0.027 0.000 0.275 4 Q C -0.434 175.496 176.000 -0.116 0.000 1.082 4 Q CA -0.502 55.264 55.803 -0.062 0.000 0.849 4 Q CB 1.058 29.790 28.738 -0.011 0.000 1.377 4 Q HN 0.484 nan 8.270 nan 0.000 0.452 5 H N 1.249 120.310 119.070 -0.015 0.000 2.646 5 H HA 0.347 4.885 4.556 -0.030 0.000 0.325 5 H C -0.399 174.918 175.328 -0.018 0.000 1.075 5 H CA 0.062 56.103 56.048 -0.011 0.000 1.421 5 H CB 0.698 30.454 29.762 -0.009 0.000 1.461 5 H HN 0.235 nan 8.280 nan 0.000 0.525 6 L N 4.226 125.511 121.223 0.103 0.000 2.372 6 L HA 0.302 4.626 4.340 -0.027 0.000 0.273 6 L C -0.657 176.271 176.870 0.097 0.000 0.989 6 L CA -0.433 54.450 54.840 0.072 0.000 0.841 6 L CB 1.289 43.364 42.059 0.026 0.000 1.225 6 L HN 0.550 nan 8.230 nan 0.000 0.414 7 C N 2.127 121.500 119.300 0.121 0.000 2.561 7 C HA 0.895 5.340 4.460 -0.027 0.000 0.319 7 C C 1.164 176.218 174.990 0.106 0.000 1.198 7 C CA 0.049 59.140 59.018 0.121 0.000 1.665 7 C CB 0.936 28.744 27.740 0.115 0.000 2.258 7 C HN 1.105 nan 8.230 nan 0.000 0.493 8 G N 2.791 111.632 108.800 0.070 0.000 2.583 8 G HA2 -0.325 3.619 3.960 -0.027 0.000 0.292 8 G HA3 -0.325 3.619 3.960 -0.027 0.000 0.292 8 G C 1.284 176.101 174.900 -0.138 0.000 1.203 8 G CA 1.118 46.220 45.100 0.004 0.000 0.987 8 G HN 1.580 nan 8.290 nan 0.000 0.554 9 S N -0.588 115.000 115.700 -0.186 0.000 2.419 9 S HA -0.134 4.320 4.470 -0.027 0.000 0.233 9 S C 1.791 176.227 174.600 -0.273 0.000 1.016 9 S CA 2.063 60.102 58.200 -0.269 0.000 0.974 9 S CB -0.519 62.501 63.200 -0.300 0.000 0.786 9 S HN 0.741 nan 8.310 nan 0.000 0.492 10 H N 0.629 119.652 119.070 -0.078 0.000 2.428 10 H HA 0.122 4.662 4.556 -0.027 0.000 0.296 10 H C 2.163 177.436 175.328 -0.092 0.000 1.062 10 H CA 1.305 57.314 56.048 -0.065 0.000 1.350 10 H CB -0.434 29.307 29.762 -0.034 0.000 1.403 10 H HN 0.375 nan 8.280 nan 0.000 0.533 11 L N 1.604 122.826 121.223 -0.001 0.000 1.994 11 L HA -0.139 4.185 4.340 -0.027 0.000 0.208 11 L C 2.624 179.366 176.870 -0.214 0.000 1.071 11 L CA 1.414 56.204 54.840 -0.083 0.000 0.745 11 L CB -0.871 41.160 42.059 -0.047 0.000 0.892 11 L HN 0.148 nan 8.230 nan 0.000 0.431 12 V N -3.092 116.625 119.914 -0.328 0.000 2.490 12 V HA -0.163 3.942 4.120 -0.027 0.000 0.250 12 V C 2.305 178.273 176.094 -0.210 0.000 1.061 12 V CA 1.608 63.701 62.300 -0.346 0.000 1.064 12 V CB -0.967 30.665 31.823 -0.319 0.000 0.670 12 V HN 0.495 nan 8.190 nan 0.000 0.461 13 E N 1.417 121.545 120.200 -0.119 0.000 2.058 13 E HA -0.184 4.150 4.350 -0.027 0.000 0.194 13 E C 2.441 179.031 176.600 -0.016 0.000 0.997 13 E CA 1.785 58.170 56.400 -0.026 0.000 0.801 13 E CB -0.486 29.210 29.700 -0.007 0.000 0.746 13 E HN 0.734 nan 8.360 nan 0.000 0.450 14 A N 1.255 124.029 122.820 -0.078 0.000 1.898 14 A HA -0.131 4.173 4.320 -0.027 0.000 0.216 14 A C 2.381 179.844 177.584 -0.200 0.000 1.181 14 A CA 0.973 52.951 52.037 -0.099 0.000 0.620 14 A CB -0.714 18.236 19.000 -0.083 0.000 0.819 14 A HN 0.145 nan 8.150 nan 0.000 0.442 15 L N -2.006 118.997 121.223 -0.367 0.000 2.042 15 L HA -0.236 4.088 4.340 -0.027 0.000 0.210 15 L C 2.598 179.093 176.870 -0.626 0.000 1.076 15 L CA 1.982 56.423 54.840 -0.665 0.000 0.749 15 L CB -0.682 40.598 42.059 -1.299 0.000 0.893 15 L HN 0.610 nan 8.230 nan 0.000 0.432 16 Y N 0.301 120.272 120.300 -0.548 0.000 2.165 16 Y HA -0.306 4.235 4.550 -0.015 0.000 0.286 16 Y C 2.349 178.215 175.900 -0.056 0.000 1.155 16 Y CA 1.597 59.638 58.100 -0.098 0.000 1.164 16 Y CB -0.244 38.239 38.460 0.038 0.000 0.978 16 Y HN 0.018 nan 8.280 nan 0.000 0.513 17 L N -0.652 120.487 121.223 -0.139 0.000 1.989 17 L HA -0.205 4.119 4.340 -0.027 0.000 0.211 17 L C 2.364 179.113 176.870 -0.203 0.000 1.071 17 L CA 1.889 56.630 54.840 -0.165 0.000 0.749 17 L CB -0.907 41.121 42.059 -0.053 0.000 0.890 17 L HN 0.166 nan 8.230 nan 0.000 0.431 18 V N -1.734 118.076 119.914 -0.173 0.000 2.453 18 V HA -0.288 3.816 4.120 -0.027 0.000 0.247 18 V C 2.323 178.342 176.094 -0.125 0.000 1.048 18 V CA 1.791 64.010 62.300 -0.135 0.000 1.049 18 V CB -0.263 31.484 31.823 -0.126 0.000 0.672 18 V HN 0.632 nan 8.190 nan 0.000 0.457 19 C N -1.273 117.945 119.300 -0.138 0.000 2.525 19 C HA 0.500 4.944 4.460 -0.027 0.000 0.291 19 C C 2.084 177.035 174.990 -0.064 0.000 1.351 19 C CA 0.028 59.018 59.018 -0.047 0.000 1.771 19 C CB -0.627 27.157 27.740 0.074 0.000 2.177 19 C HN 0.760 nan 8.230 nan 0.000 0.510 20 G N 2.226 110.905 108.800 -0.201 0.000 2.651 20 G HA2 -0.405 3.539 3.960 -0.027 0.000 0.315 20 G HA3 -0.405 3.539 3.960 -0.027 0.000 0.315 20 G C 0.620 175.479 174.900 -0.068 0.000 1.258 20 G CA 1.214 46.139 45.100 -0.291 0.000 1.002 20 G HN 0.591 nan 8.290 nan 0.000 0.551 21 E N 0.913 121.091 120.200 -0.038 0.000 2.338 21 E HA 0.097 4.431 4.350 -0.027 0.000 0.197 21 E C 2.372 178.990 176.600 0.031 0.000 1.007 21 E CA 1.204 57.613 56.400 0.015 0.000 0.849 21 E CB -0.179 29.525 29.700 0.007 0.000 0.774 21 E HN 0.627 nan 8.360 nan 0.000 0.506 22 R N 0.888 121.407 120.500 0.031 0.000 2.120 22 R HA 0.062 4.386 4.340 -0.027 0.000 0.234 22 R C 1.032 177.381 176.300 0.081 0.000 1.123 22 R CA 0.778 56.909 56.100 0.052 0.000 0.975 22 R CB -0.531 29.800 30.300 0.052 0.000 0.866 22 R HN 0.269 nan 8.270 nan 0.000 0.446 23 G N 0.264 109.132 108.800 0.114 0.000 2.757 23 G HA2 -0.164 3.780 3.960 -0.027 0.000 0.638 23 G HA3 -0.164 3.780 3.960 -0.027 0.000 0.638 23 G C -0.462 174.580 174.900 0.236 0.000 1.344 23 G CA -0.261 44.909 45.100 0.116 0.000 0.855 23 G HN 0.348 nan 8.290 nan 0.000 0.537 24 F N -2.468 117.542 119.950 0.101 0.000 2.817 24 F HA 0.825 5.333 4.527 -0.032 0.000 0.317 24 F C -0.859 175.055 175.800 0.189 0.000 1.168 24 F CA -1.817 56.232 58.000 0.082 0.000 0.911 24 F CB 0.838 39.818 39.000 -0.033 0.000 1.337 24 F HN 1.266 nan 8.300 nan 0.000 0.464 25 F N 0.751 120.906 119.950 0.341 0.000 2.540 25 F HA 0.704 5.218 4.527 -0.022 0.000 0.317 25 F C -1.815 174.260 175.800 0.458 0.000 1.104 25 F CA -1.744 56.400 58.000 0.240 0.000 0.913 25 F CB 1.315 40.383 39.000 0.114 0.000 1.170 25 F HN 0.683 nan 8.300 nan 0.000 0.450 26 Y N 3.086 123.580 120.300 0.323 0.000 2.402 26 Y HA 0.560 5.106 4.550 -0.008 0.000 0.332 26 Y C -0.533 175.493 175.900 0.210 0.000 0.960 26 Y CA -1.283 56.957 58.100 0.234 0.000 1.228 26 Y CB 1.354 39.985 38.460 0.285 0.000 1.120 26 Y HN 0.827 nan 8.280 nan 0.000 0.491 27 T N 5.453 119.898 114.554 -0.182 0.000 3.317 27 T HA 0.273 4.607 4.350 -0.027 0.000 0.361 27 T C -2.212 172.334 174.700 -0.256 0.000 1.499 27 T CA -1.687 60.318 62.100 -0.159 0.000 1.529 27 T CB 1.015 69.951 68.868 0.113 0.000 0.997 27 T HN 0.434 nan 8.240 nan 0.000 0.624 28 P HA -0.163 nan 4.420 nan 0.000 0.219 28 P C 1.228 178.460 177.300 -0.114 0.000 1.146 28 P CA 1.088 64.017 63.100 -0.286 0.000 0.808 28 P CB 0.168 31.685 31.700 -0.305 0.000 0.779 29 K N -1.122 119.222 120.400 -0.094 0.000 2.362 29 K HA 0.021 4.325 4.320 -0.027 0.000 0.200 29 K C 0.943 177.530 176.600 -0.022 0.000 1.046 29 K CA 0.659 56.922 56.287 -0.041 0.000 0.952 29 K CB -1.084 31.397 32.500 -0.032 0.000 0.753 29 K HN 0.008 nan 8.250 nan 0.000 0.466 30 T N 0.000 114.543 114.554 -0.019 0.000 3.816 30 T HA 0.000 4.334 4.350 -0.027 0.000 0.228 30 T CA 0.000 62.105 62.100 0.008 0.000 1.349 30 T CB 0.000 68.892 68.868 0.041 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658