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 2omg_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.843 175.800 0.072 0.000 0.967 1 F CA 0.000 58.028 58.000 0.046 0.000 1.383 1 F CB 0.000 39.023 39.000 0.039 0.000 1.145 2 V N 1.412 121.451 119.914 0.209 0.000 2.343 2 V HA -0.263 3.858 4.120 0.001 0.000 0.247 2 V C 1.911 178.117 176.094 0.187 0.000 1.051 2 V CA 2.208 64.605 62.300 0.163 0.000 1.036 2 V CB -0.379 31.501 31.823 0.095 0.000 0.654 2 V HN 0.767 nan 8.190 nan 0.000 0.451 3 N N 0.244 119.041 118.700 0.160 0.000 2.104 3 N HA -0.210 4.531 4.740 0.001 0.000 0.190 3 N C 1.926 177.511 175.510 0.124 0.000 1.024 3 N CA 1.524 54.643 53.050 0.115 0.000 0.853 3 N CB -0.349 38.179 38.487 0.068 0.000 1.008 3 N HN 0.614 nan 8.380 nan 0.000 0.424 4 Q N -0.545 119.352 119.800 0.162 0.000 2.119 4 Q HA -0.131 4.209 4.340 0.001 0.000 0.201 4 Q C 1.945 178.036 176.000 0.152 0.000 0.972 4 Q CA 0.895 56.788 55.803 0.150 0.000 0.847 4 Q CB -0.193 28.660 28.738 0.190 0.000 0.903 4 Q HN 0.568 nan 8.270 nan 0.000 0.433 5 H N 1.044 120.182 119.070 0.114 0.000 2.357 5 H HA -0.068 4.489 4.556 0.001 0.000 0.301 5 H C 1.934 177.309 175.328 0.078 0.000 1.082 5 H CA 1.223 57.324 56.048 0.089 0.000 1.342 5 H CB 0.081 29.883 29.762 0.067 0.000 1.389 5 H HN 0.208 nan 8.280 nan 0.000 0.511 6 L N -0.274 121.037 121.223 0.147 0.000 2.093 6 L HA -0.177 4.163 4.340 0.001 0.000 0.208 6 L C 3.283 180.235 176.870 0.138 0.000 1.085 6 L CA 1.004 55.925 54.840 0.135 0.000 0.755 6 L CB -0.656 41.501 42.059 0.163 0.000 0.904 6 L HN 0.355 nan 8.230 nan 0.000 0.435 7 C N 0.749 120.105 119.300 0.094 0.000 2.432 7 C HA -0.109 4.351 4.460 0.001 0.000 0.277 7 C C 2.930 177.958 174.990 0.063 0.000 1.249 7 C CA 1.059 60.126 59.018 0.081 0.000 1.725 7 C CB -1.243 26.527 27.740 0.050 0.000 2.028 7 C HN 0.644 nan 8.230 nan 0.000 0.477 8 G N -0.676 108.127 108.800 0.006 0.000 2.450 8 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 8 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 8 G C 1.930 176.699 174.900 -0.218 0.000 1.130 8 G CA 1.279 46.353 45.100 -0.043 0.000 0.760 8 G HN 0.619 nan 8.290 nan 0.000 0.557 9 S N -0.305 115.252 115.700 -0.239 0.000 2.368 9 S HA -0.147 4.324 4.470 0.001 0.000 0.225 9 S C 2.151 176.583 174.600 -0.280 0.000 1.030 9 S CA 1.408 59.430 58.200 -0.297 0.000 0.999 9 S CB -0.469 62.558 63.200 -0.288 0.000 0.844 9 S HN 0.604 nan 8.310 nan 0.000 0.459 10 H N 0.666 119.664 119.070 -0.120 0.000 2.395 10 H HA 0.074 4.631 4.556 0.000 0.000 0.299 10 H C 2.228 177.493 175.328 -0.105 0.000 1.070 10 H CA 1.399 57.393 56.048 -0.090 0.000 1.356 10 H CB -0.318 29.411 29.762 -0.056 0.000 1.401 10 H HN 0.365 nan 8.280 nan 0.000 0.524 11 L N 0.921 122.147 121.223 0.006 0.000 2.042 11 L HA -0.174 4.166 4.340 0.001 0.000 0.210 11 L C 2.836 179.602 176.870 -0.173 0.000 1.076 11 L CA 1.258 56.072 54.840 -0.043 0.000 0.749 11 L CB -0.433 41.647 42.059 0.034 0.000 0.893 11 L HN 0.173 nan 8.230 nan 0.000 0.432 12 V N -3.123 116.618 119.914 -0.288 0.000 2.515 12 V HA -0.188 3.932 4.120 0.001 0.000 0.250 12 V C 2.320 178.255 176.094 -0.264 0.000 1.058 12 V CA 1.772 63.841 62.300 -0.385 0.000 1.064 12 V CB -0.584 30.997 31.823 -0.403 0.000 0.675 12 V HN 0.357 nan 8.190 nan 0.000 0.461 13 E N 1.689 121.792 120.200 -0.162 0.000 2.106 13 E HA -0.038 4.313 4.350 0.001 0.000 0.192 13 E C 2.133 178.726 176.600 -0.011 0.000 0.984 13 E CA 1.795 58.160 56.400 -0.058 0.000 0.806 13 E CB -0.647 29.011 29.700 -0.070 0.000 0.750 13 E HN 0.654 nan 8.360 nan 0.000 0.458 14 A N 0.602 123.387 122.820 -0.058 0.000 1.902 14 A HA -0.127 4.194 4.320 0.001 0.000 0.217 14 A C 2.320 179.840 177.584 -0.107 0.000 1.181 14 A CA 1.428 53.435 52.037 -0.049 0.000 0.623 14 A CB -0.771 18.206 19.000 -0.038 0.000 0.818 14 A HN 0.339 nan 8.150 nan 0.000 0.443 15 L N -2.064 119.001 121.223 -0.263 0.000 2.046 15 L HA -0.213 4.127 4.340 0.001 0.000 0.208 15 L C 2.602 179.300 176.870 -0.287 0.000 1.077 15 L CA 1.869 56.450 54.840 -0.432 0.000 0.747 15 L CB -0.750 40.709 42.059 -1.000 0.000 0.896 15 L HN 0.590 nan 8.230 nan 0.000 0.432 16 Y N 0.744 120.841 120.300 -0.338 0.000 2.081 16 Y HA -0.331 4.221 4.550 0.003 0.000 0.280 16 Y C 2.409 178.348 175.900 0.063 0.000 1.163 16 Y CA 1.919 60.063 58.100 0.074 0.000 1.135 16 Y CB -0.338 38.180 38.460 0.097 0.000 0.970 16 Y HN 0.031 nan 8.280 nan 0.000 0.498 17 L N -0.648 120.554 121.223 -0.035 0.000 2.005 17 L HA -0.129 4.211 4.340 0.001 0.000 0.207 17 L C 2.347 179.164 176.870 -0.089 0.000 1.072 17 L CA 1.734 56.515 54.840 -0.098 0.000 0.744 17 L CB -1.074 40.983 42.059 -0.004 0.000 0.895 17 L HN 0.153 nan 8.230 nan 0.000 0.433 18 V N -1.225 118.658 119.914 -0.052 0.000 2.427 18 V HA -0.310 3.810 4.120 0.001 0.000 0.248 18 V C 2.486 178.571 176.094 -0.016 0.000 1.051 18 V CA 1.836 64.117 62.300 -0.031 0.000 1.048 18 V CB -0.559 31.249 31.823 -0.025 0.000 0.666 18 V HN 0.638 nan 8.190 nan 0.000 0.456 19 C N -0.576 118.728 119.300 0.007 0.000 2.495 19 C HA 0.410 4.870 4.460 0.001 0.000 0.275 19 C C 1.991 176.994 174.990 0.023 0.000 1.392 19 C CA -0.014 59.041 59.018 0.062 0.000 1.766 19 C CB -1.271 26.586 27.740 0.196 0.000 1.933 19 C HN 0.800 nan 8.230 nan 0.000 0.519 20 G N 1.002 109.771 108.800 -0.052 0.000 2.614 20 G HA2 -0.369 3.592 3.960 0.001 0.000 0.303 20 G HA3 -0.369 3.592 3.960 0.001 0.000 0.303 20 G C 0.613 175.483 174.900 -0.049 0.000 1.270 20 G CA 0.763 45.809 45.100 -0.091 0.000 0.988 20 G HN 0.477 nan 8.290 nan 0.000 0.551 21 E N 0.608 120.790 120.200 -0.030 0.000 2.409 21 E HA -0.007 4.343 4.350 0.001 0.000 0.198 21 E C 2.726 179.329 176.600 0.005 0.000 1.024 21 E CA 0.559 56.951 56.400 -0.013 0.000 0.861 21 E CB -0.041 29.653 29.700 -0.011 0.000 0.788 21 E HN 0.468 nan 8.360 nan 0.000 0.521 22 R N 0.014 120.526 120.500 0.020 0.000 2.148 22 R HA 0.016 4.356 4.340 0.001 0.000 0.223 22 R C 1.231 177.561 176.300 0.051 0.000 1.088 22 R CA 0.474 56.595 56.100 0.036 0.000 0.985 22 R CB -0.188 30.143 30.300 0.052 0.000 0.880 22 R HN 0.158 nan 8.270 nan 0.000 0.451 23 G N 0.718 109.565 108.800 0.080 0.000 2.752 23 G HA2 -0.280 3.680 3.960 0.001 0.000 0.234 23 G HA3 -0.280 3.680 3.960 0.001 0.000 0.234 23 G C -0.244 174.779 174.900 0.206 0.000 1.367 23 G CA 0.086 45.236 45.100 0.083 0.000 0.879 23 G HN 0.381 nan 8.290 nan 0.000 0.563 24 F N -3.805 116.220 119.950 0.124 0.000 2.741 24 F HA 0.775 5.302 4.527 -0.000 0.000 0.313 24 F C -1.232 174.727 175.800 0.265 0.000 1.153 24 F CA -1.859 56.246 58.000 0.175 0.000 0.931 24 F CB 1.397 40.497 39.000 0.167 0.000 1.335 24 F HN 0.894 nan 8.300 nan 0.000 0.460 25 F N 3.026 123.192 119.950 0.360 0.000 2.403 25 F HA 0.480 5.006 4.527 -0.000 0.000 0.355 25 F C -1.793 174.234 175.800 0.379 0.000 1.119 25 F CA -2.248 55.894 58.000 0.236 0.000 1.007 25 F CB 0.808 39.883 39.000 0.126 0.000 1.194 25 F HN 0.556 nan 8.300 nan 0.000 0.443 26 Y N 5.137 125.666 120.300 0.383 0.000 2.434 26 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 26 Y C -0.479 175.343 175.900 -0.130 0.000 0.965 26 Y CA -0.305 57.861 58.100 0.109 0.000 1.205 26 Y CB 0.769 39.380 38.460 0.252 0.000 1.121 26 Y HN 0.539 nan 8.280 nan 0.000 0.507 27 T N 8.462 122.468 114.554 -0.914 0.000 2.809 27 T HA 0.402 4.753 4.350 0.001 0.000 0.296 27 T C -2.300 171.926 174.700 -0.791 0.000 1.015 27 T CA -1.111 60.549 62.100 -0.732 0.000 0.954 27 T CB 1.000 69.383 68.868 -0.809 0.000 0.950 27 T HN 0.474 nan 8.240 nan 0.000 0.450 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.912 63.100 -0.313 0.000 0.800 28 P CB 0.000 31.673 31.700 -0.045 0.000 0.726