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 2om1_1_J 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 0.000 175.819 175.800 0.032 0.000 0.967 1 F CA 0.000 58.013 58.000 0.021 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 V N 2.722 122.155 119.914 -0.802 0.000 3.451 2 V HA 0.043 4.163 4.120 0.000 0.000 0.332 2 V C 1.448 177.220 176.094 -0.538 0.000 1.198 2 V CA 1.081 63.055 62.300 -0.542 0.000 1.317 2 V CB -1.854 29.756 31.823 -0.355 0.000 1.117 2 V HN 0.826 nan 8.190 nan 0.000 0.421 3 N N 1.078 119.466 118.700 -0.520 0.000 2.036 3 N HA -0.311 4.429 4.740 0.000 0.000 0.195 3 N C 1.707 177.184 175.510 -0.056 0.000 1.037 3 N CA 2.227 55.166 53.050 -0.184 0.000 0.855 3 N CB -0.540 38.025 38.487 0.130 0.000 1.033 3 N HN 0.623 nan 8.380 nan 0.000 0.423 4 Q N -0.948 118.841 119.800 -0.017 0.000 2.096 4 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 4 Q C 1.992 178.018 176.000 0.042 0.000 0.982 4 Q CA 1.810 57.627 55.803 0.023 0.000 0.850 4 Q CB -0.386 28.373 28.738 0.035 0.000 0.901 4 Q HN 0.657 nan 8.270 nan 0.000 0.422 5 H N 0.845 119.882 119.070 -0.057 0.000 2.353 5 H HA -0.057 4.499 4.556 0.000 0.000 0.300 5 H C 1.853 177.161 175.328 -0.033 0.000 1.090 5 H CA 1.452 57.475 56.048 -0.042 0.000 1.327 5 H CB -0.100 29.618 29.762 -0.073 0.000 1.383 5 H HN 0.101 nan 8.280 nan 0.000 0.508 6 L N -1.080 120.081 121.223 -0.104 0.000 2.109 6 L HA -0.143 4.197 4.340 0.000 0.000 0.207 6 L C 2.926 179.824 176.870 0.046 0.000 1.086 6 L CA 0.918 55.715 54.840 -0.072 0.000 0.760 6 L CB -0.649 41.402 42.059 -0.013 0.000 0.910 6 L HN 0.458 nan 8.230 nan 0.000 0.437 7 C N 0.806 120.122 119.300 0.027 0.000 2.432 7 C HA -0.112 4.348 4.460 0.000 0.000 0.277 7 C C 2.940 177.956 174.990 0.044 0.000 1.249 7 C CA 1.041 60.090 59.018 0.053 0.000 1.725 7 C CB -1.247 26.506 27.740 0.022 0.000 2.028 7 C HN 0.645 nan 8.230 nan 0.000 0.477 8 G N -0.574 108.218 108.800 -0.014 0.000 2.469 8 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 8 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 8 G C 1.928 176.708 174.900 -0.201 0.000 1.136 8 G CA 1.321 46.391 45.100 -0.050 0.000 0.759 8 G HN 0.614 nan 8.290 nan 0.000 0.562 9 S N -0.283 115.283 115.700 -0.223 0.000 2.359 9 S HA -0.170 4.300 4.470 0.000 0.000 0.224 9 S C 2.157 176.596 174.600 -0.267 0.000 1.035 9 S CA 1.534 59.565 58.200 -0.282 0.000 1.018 9 S CB -0.475 62.541 63.200 -0.307 0.000 0.876 9 S HN 0.625 nan 8.310 nan 0.000 0.448 10 H N 0.535 119.524 119.070 -0.136 0.000 2.389 10 H HA 0.055 4.611 4.556 0.000 0.000 0.299 10 H C 2.232 177.493 175.328 -0.112 0.000 1.081 10 H CA 1.390 57.379 56.048 -0.098 0.000 1.345 10 H CB -0.290 29.434 29.762 -0.063 0.000 1.393 10 H HN 0.366 nan 8.280 nan 0.000 0.520 11 L N 0.866 122.085 121.223 -0.006 0.000 2.017 11 L HA -0.167 4.173 4.340 0.000 0.000 0.208 11 L C 2.888 179.652 176.870 -0.177 0.000 1.073 11 L CA 1.214 56.017 54.840 -0.060 0.000 0.745 11 L CB -0.433 41.622 42.059 -0.007 0.000 0.894 11 L HN 0.171 nan 8.230 nan 0.000 0.432 12 V N -1.365 118.380 119.914 -0.283 0.000 2.407 12 V HA -0.248 3.872 4.120 0.000 0.000 0.248 12 V C 2.300 178.270 176.094 -0.208 0.000 1.055 12 V CA 1.862 63.968 62.300 -0.323 0.000 1.049 12 V CB -0.999 30.643 31.823 -0.302 0.000 0.662 12 V HN 0.701 nan 8.190 nan 0.000 0.455 13 E N 2.204 122.320 120.200 -0.140 0.000 2.110 13 E HA -0.128 4.222 4.350 0.000 0.000 0.193 13 E C 2.103 178.696 176.600 -0.011 0.000 0.988 13 E CA 1.666 58.033 56.400 -0.055 0.000 0.804 13 E CB -0.636 29.014 29.700 -0.085 0.000 0.745 13 E HN 0.617 nan 8.360 nan 0.000 0.458 14 A N 1.480 124.263 122.820 -0.060 0.000 1.898 14 A HA -0.054 4.266 4.320 0.000 0.000 0.216 14 A C 2.311 179.820 177.584 -0.126 0.000 1.181 14 A CA 1.237 53.240 52.037 -0.057 0.000 0.620 14 A CB -0.697 18.278 19.000 -0.042 0.000 0.819 14 A HN 0.303 nan 8.150 nan 0.000 0.442 15 L N -2.083 118.974 121.223 -0.277 0.000 2.046 15 L HA -0.217 4.123 4.340 0.000 0.000 0.208 15 L C 2.580 179.211 176.870 -0.400 0.000 1.077 15 L CA 1.879 56.426 54.840 -0.487 0.000 0.747 15 L CB -0.752 40.673 42.059 -1.057 0.000 0.896 15 L HN 0.575 nan 8.230 nan 0.000 0.432 16 Y N 0.610 120.669 120.300 -0.402 0.000 2.114 16 Y HA -0.333 4.217 4.550 0.000 0.000 0.282 16 Y C 2.396 178.306 175.900 0.017 0.000 1.165 16 Y CA 1.886 59.998 58.100 0.019 0.000 1.148 16 Y CB -0.225 38.290 38.460 0.091 0.000 0.972 16 Y HN 0.053 nan 8.280 nan 0.000 0.504 17 L N -0.688 120.522 121.223 -0.022 0.000 1.994 17 L HA -0.125 4.215 4.340 0.000 0.000 0.208 17 L C 2.466 179.273 176.870 -0.106 0.000 1.071 17 L CA 1.922 56.718 54.840 -0.073 0.000 0.745 17 L CB -1.186 40.879 42.059 0.010 0.000 0.892 17 L HN 0.223 nan 8.230 nan 0.000 0.431 18 V N -1.268 118.597 119.914 -0.082 0.000 2.591 18 V HA -0.237 3.883 4.120 0.000 0.000 0.249 18 V C 2.333 178.396 176.094 -0.051 0.000 1.053 18 V CA 1.748 64.011 62.300 -0.061 0.000 1.068 18 V CB 0.022 31.815 31.823 -0.049 0.000 0.689 18 V HN 0.722 nan 8.190 nan 0.000 0.462 19 C N 0.304 119.576 119.300 -0.047 0.000 2.468 19 C HA 0.390 4.850 4.460 0.000 0.000 0.277 19 C C 1.945 176.927 174.990 -0.014 0.000 1.400 19 C CA 0.140 59.166 59.018 0.013 0.000 1.770 19 C CB -1.492 26.323 27.740 0.126 0.000 1.905 19 C HN 0.848 nan 8.230 nan 0.000 0.519 20 G N 1.108 109.851 108.800 -0.095 0.000 2.611 20 G HA2 -0.369 3.591 3.960 0.000 0.000 0.301 20 G HA3 -0.369 3.591 3.960 0.000 0.000 0.301 20 G C 0.534 175.382 174.900 -0.086 0.000 1.233 20 G CA 0.783 45.803 45.100 -0.132 0.000 0.993 20 G HN 0.480 nan 8.290 nan 0.000 0.553 21 E N 0.689 120.858 120.200 -0.051 0.000 2.472 21 E HA 0.008 4.358 4.350 0.000 0.000 0.200 21 E C 2.673 179.275 176.600 0.003 0.000 1.046 21 E CA 0.703 57.090 56.400 -0.022 0.000 0.871 21 E CB -0.043 29.648 29.700 -0.016 0.000 0.806 21 E HN 0.470 nan 8.360 nan 0.000 0.533 22 R N -0.036 120.474 120.500 0.016 0.000 2.115 22 R HA 0.040 4.380 4.340 0.000 0.000 0.226 22 R C 1.219 177.557 176.300 0.063 0.000 1.100 22 R CA 0.538 56.661 56.100 0.039 0.000 0.980 22 R CB -0.189 30.141 30.300 0.050 0.000 0.875 22 R HN 0.193 nan 8.270 nan 0.000 0.445 23 G N 0.663 109.522 108.800 0.098 0.000 2.697 23 G HA2 -0.271 3.689 3.960 0.000 0.000 0.240 23 G HA3 -0.271 3.689 3.960 0.000 0.000 0.240 23 G C -0.310 174.747 174.900 0.261 0.000 1.346 23 G CA 0.043 45.223 45.100 0.134 0.000 0.887 23 G HN 0.389 nan 8.290 nan 0.000 0.569 24 F N -3.547 116.475 119.950 0.120 0.000 2.741 24 F HA 0.744 5.271 4.527 0.000 0.000 0.311 24 F C -1.269 174.686 175.800 0.258 0.000 1.149 24 F CA -1.842 56.255 58.000 0.161 0.000 0.930 24 F CB 1.210 40.294 39.000 0.140 0.000 1.312 24 F HN 0.978 nan 8.300 nan 0.000 0.450 25 F N 3.332 123.429 119.950 0.246 0.000 2.444 25 F HA 0.571 5.098 4.527 0.000 0.000 0.342 25 F C -1.732 174.269 175.800 0.336 0.000 1.121 25 F CA -2.214 55.884 58.000 0.163 0.000 0.997 25 F CB 1.158 40.211 39.000 0.088 0.000 1.130 25 F HN 0.590 nan 8.300 nan 0.000 0.454 26 Y N 4.795 125.177 120.300 0.137 0.000 2.342 26 Y HA 0.501 5.051 4.550 0.000 0.000 0.338 26 Y C -0.723 174.964 175.900 -0.356 0.000 0.965 26 Y CA -0.508 57.569 58.100 -0.039 0.000 1.159 26 Y CB 1.274 39.845 38.460 0.185 0.000 1.157 26 Y HN 0.595 nan 8.280 nan 0.000 0.486 27 T N 9.347 123.245 114.554 -1.093 0.000 3.209 27 T HA 0.179 4.529 4.350 0.000 0.000 0.366 27 T C -1.829 172.446 174.700 -0.710 0.000 1.293 27 T CA -0.899 60.654 62.100 -0.913 0.000 1.417 27 T CB 0.860 69.089 68.868 -1.065 0.000 1.013 27 T HN 0.541 nan 8.240 nan 0.000 0.572 28 P HA -0.072 nan 4.420 nan 0.000 0.216 28 P C 1.103 178.256 177.300 -0.245 0.000 1.150 28 P CA 1.123 63.925 63.100 -0.497 0.000 0.837 28 P CB 0.760 32.336 31.700 -0.206 0.000 0.786 29 K N -1.466 118.822 120.400 -0.187 0.000 2.161 29 K HA 0.070 4.390 4.320 0.000 0.000 0.205 29 K C 0.966 177.514 176.600 -0.087 0.000 1.035 29 K CA 0.553 56.782 56.287 -0.097 0.000 0.970 29 K CB -0.499 31.966 32.500 -0.058 0.000 0.866 29 K HN -0.040 nan 8.250 nan 0.000 0.461 30 T N 0.000 114.499 114.554 -0.092 0.000 3.816 30 T HA 0.000 4.350 4.350 0.000 0.000 0.228 30 T CA 0.000 62.058 62.100 -0.071 0.000 1.349 30 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658