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 1rwe_1_B 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 0.000 175.781 175.800 -0.032 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 2 V N 3.552 123.154 119.914 -0.520 0.000 2.901 2 V HA 0.073 4.197 4.120 0.007 0.000 0.307 2 V C -0.247 175.819 176.094 -0.047 0.000 1.084 2 V CA 0.519 62.644 62.300 -0.292 0.000 1.184 2 V CB 0.679 32.249 31.823 -0.422 0.000 0.941 2 V HN 0.730 nan 8.190 nan 0.000 0.493 3 N N 4.866 123.539 118.700 -0.045 0.000 3.012 3 N HA 0.343 5.087 4.740 0.007 0.000 0.270 3 N C -0.718 174.754 175.510 -0.062 0.000 1.469 3 N CA -0.405 52.631 53.050 -0.023 0.000 0.928 3 N CB 0.311 38.786 38.487 -0.020 0.000 1.219 3 N HN 0.744 nan 8.380 nan 0.000 0.492 4 Q N 0.068 119.827 119.800 -0.069 0.000 2.544 4 Q HA 0.262 4.606 4.340 0.007 0.000 0.291 4 Q C -0.740 175.201 176.000 -0.098 0.000 1.068 4 Q CA -0.655 55.102 55.803 -0.076 0.000 0.785 4 Q CB 1.161 29.873 28.738 -0.043 0.000 1.481 4 Q HN 0.481 nan 8.270 nan 0.000 0.430 5 H N 1.325 120.400 119.070 0.010 0.000 2.899 5 H HA 0.245 4.803 4.556 0.004 0.000 0.303 5 H C -0.337 175.009 175.328 0.030 0.000 1.042 5 H CA 0.309 56.372 56.048 0.025 0.000 1.479 5 H CB 0.326 30.101 29.762 0.022 0.000 1.493 5 H HN 0.204 nan 8.280 nan 0.000 0.534 6 L N 4.783 126.089 121.223 0.139 0.000 2.280 6 L HA 0.292 4.636 4.340 0.007 0.000 0.287 6 L C -0.260 176.696 176.870 0.144 0.000 1.023 6 L CA -0.393 54.521 54.840 0.124 0.000 0.819 6 L CB 0.937 43.058 42.059 0.104 0.000 1.212 6 L HN 0.542 nan 8.230 nan 0.000 0.420 7 C N 1.941 121.340 119.300 0.165 0.000 2.779 7 C HA 0.872 5.337 4.460 0.007 0.000 0.314 7 C C 1.175 176.221 174.990 0.094 0.000 1.231 7 C CA -0.037 59.065 59.018 0.140 0.000 1.652 7 C CB 1.087 28.904 27.740 0.128 0.000 2.198 7 C HN 1.089 nan 8.230 nan 0.000 0.483 8 G N 2.413 111.244 108.800 0.052 0.000 2.611 8 G HA2 -0.336 3.628 3.960 0.007 0.000 0.301 8 G HA3 -0.336 3.628 3.960 0.007 0.000 0.301 8 G C 1.258 176.047 174.900 -0.186 0.000 1.233 8 G CA 1.244 46.316 45.100 -0.047 0.000 0.993 8 G HN 1.650 nan 8.290 nan 0.000 0.553 9 S N -0.543 114.988 115.700 -0.282 0.000 2.442 9 S HA -0.117 4.357 4.470 0.007 0.000 0.236 9 S C 1.777 176.213 174.600 -0.274 0.000 1.007 9 S CA 1.992 60.005 58.200 -0.311 0.000 0.965 9 S CB -0.447 62.562 63.200 -0.318 0.000 0.773 9 S HN 0.733 nan 8.310 nan 0.000 0.504 10 H N 0.749 119.780 119.070 -0.066 0.000 2.428 10 H HA 0.154 4.690 4.556 -0.034 0.000 0.296 10 H C 2.116 177.411 175.328 -0.055 0.000 1.062 10 H CA 1.271 57.290 56.048 -0.048 0.000 1.350 10 H CB -0.494 29.254 29.762 -0.023 0.000 1.403 10 H HN 0.403 nan 8.280 nan 0.000 0.533 11 L N 0.714 121.957 121.223 0.032 0.000 2.109 11 L HA -0.058 4.286 4.340 0.007 0.000 0.207 11 L C 2.218 179.002 176.870 -0.142 0.000 1.086 11 L CA 0.948 55.782 54.840 -0.010 0.000 0.760 11 L CB -0.569 41.511 42.059 0.035 0.000 0.910 11 L HN -0.074 nan 8.230 nan 0.000 0.437 12 V N -0.146 119.616 119.914 -0.254 0.000 2.358 12 V HA -0.216 3.908 4.120 0.007 0.000 0.246 12 V C 2.647 178.606 176.094 -0.225 0.000 1.047 12 V CA 1.704 63.800 62.300 -0.339 0.000 1.035 12 V CB -0.596 31.020 31.823 -0.344 0.000 0.658 12 V HN 0.526 nan 8.190 nan 0.000 0.452 13 E N 1.057 121.197 120.200 -0.100 0.000 2.106 13 E HA -0.148 4.206 4.350 0.007 0.000 0.192 13 E C 2.101 178.722 176.600 0.035 0.000 0.984 13 E CA 1.641 58.043 56.400 0.003 0.000 0.806 13 E CB -0.501 29.213 29.700 0.024 0.000 0.750 13 E HN 0.482 nan 8.360 nan 0.000 0.458 14 A N 0.731 123.556 122.820 0.009 0.000 1.908 14 A HA -0.148 4.176 4.320 0.007 0.000 0.218 14 A C 2.384 179.938 177.584 -0.050 0.000 1.181 14 A CA 1.566 53.647 52.037 0.073 0.000 0.627 14 A CB -0.805 18.271 19.000 0.126 0.000 0.818 14 A HN 0.358 nan 8.150 nan 0.000 0.445 15 L N -2.286 118.780 121.223 -0.262 0.000 2.046 15 L HA -0.193 4.151 4.340 0.007 0.000 0.208 15 L C 2.597 179.187 176.870 -0.466 0.000 1.077 15 L CA 1.807 56.335 54.840 -0.520 0.000 0.747 15 L CB -0.683 40.743 42.059 -1.056 0.000 0.896 15 L HN 0.586 nan 8.230 nan 0.000 0.432 16 Y N 0.687 120.699 120.300 -0.480 0.000 2.114 16 Y HA -0.333 4.232 4.550 0.025 0.000 0.282 16 Y C 2.388 178.292 175.900 0.007 0.000 1.165 16 Y CA 1.931 60.000 58.100 -0.051 0.000 1.148 16 Y CB -0.252 38.241 38.460 0.056 0.000 0.972 16 Y HN 0.066 nan 8.280 nan 0.000 0.504 17 L N -0.638 120.588 121.223 0.005 0.000 2.005 17 L HA -0.125 4.219 4.340 0.007 0.000 0.207 17 L C 2.296 179.127 176.870 -0.064 0.000 1.072 17 L CA 1.790 56.620 54.840 -0.017 0.000 0.744 17 L CB -1.174 40.950 42.059 0.107 0.000 0.895 17 L HN 0.130 nan 8.230 nan 0.000 0.433 18 V N -0.896 118.978 119.914 -0.067 0.000 2.343 18 V HA -0.329 3.795 4.120 0.007 0.000 0.247 18 V C 2.555 178.581 176.094 -0.113 0.000 1.051 18 V CA 1.952 64.181 62.300 -0.118 0.000 1.036 18 V CB -0.679 31.017 31.823 -0.212 0.000 0.654 18 V HN 0.666 nan 8.190 nan 0.000 0.451 19 C N -0.355 118.882 119.300 -0.104 0.000 2.481 19 C HA 0.364 4.828 4.460 0.007 0.000 0.275 19 C C 1.946 176.905 174.990 -0.052 0.000 1.419 19 C CA 0.012 59.003 59.018 -0.045 0.000 1.773 19 C CB -1.560 26.215 27.740 0.059 0.000 1.862 19 C HN 0.833 nan 8.230 nan 0.000 0.530 20 G N 1.140 109.867 108.800 -0.120 0.000 2.596 20 G HA2 -0.341 3.623 3.960 0.007 0.000 0.295 20 G HA3 -0.341 3.623 3.960 0.007 0.000 0.295 20 G C 0.631 175.470 174.900 -0.101 0.000 1.240 20 G CA 0.683 45.702 45.100 -0.135 0.000 0.985 20 G HN 0.496 nan 8.290 nan 0.000 0.555 21 E N 0.656 120.821 120.200 -0.059 0.000 2.333 21 E HA -0.094 4.260 4.350 0.007 0.000 0.198 21 E C 2.686 179.282 176.600 -0.006 0.000 1.007 21 E CA 0.948 57.330 56.400 -0.030 0.000 0.845 21 E CB -0.078 29.612 29.700 -0.017 0.000 0.766 21 E HN 0.499 nan 8.360 nan 0.000 0.507 22 R N 0.312 120.814 120.500 0.003 0.000 2.148 22 R HA 0.007 4.351 4.340 0.007 0.000 0.227 22 R C 1.220 177.550 176.300 0.050 0.000 1.103 22 R CA 0.514 56.631 56.100 0.028 0.000 0.983 22 R CB -0.186 30.134 30.300 0.035 0.000 0.874 22 R HN 0.161 nan 8.270 nan 0.000 0.451 23 G N 0.492 109.331 108.800 0.066 0.000 2.741 23 G HA2 -0.241 3.723 3.960 0.007 0.000 0.222 23 G HA3 -0.241 3.723 3.960 0.007 0.000 0.222 23 G C -0.300 174.715 174.900 0.191 0.000 1.364 23 G CA -0.096 45.048 45.100 0.073 0.000 0.866 23 G HN 0.355 nan 8.290 nan 0.000 0.555 24 F N -3.053 116.932 119.950 0.057 0.000 3.052 24 F HA 0.813 5.342 4.527 0.003 0.000 0.323 24 F C -0.827 175.047 175.800 0.123 0.000 1.178 24 F CA -1.621 56.384 58.000 0.009 0.000 0.892 24 F CB 0.846 39.792 39.000 -0.089 0.000 1.416 24 F HN 1.279 nan 8.300 nan 0.000 0.488 25 F N 0.528 120.689 119.950 0.350 0.000 2.547 25 F HA 0.694 5.227 4.527 0.011 0.000 0.316 25 F C -1.958 174.096 175.800 0.422 0.000 1.121 25 F CA -1.569 56.568 58.000 0.228 0.000 0.911 25 F CB 1.324 40.388 39.000 0.106 0.000 1.179 25 F HN 0.680 nan 8.300 nan 0.000 0.443 26 Y N 3.401 123.929 120.300 0.380 0.000 2.388 26 Y HA 0.582 5.148 4.550 0.026 0.000 0.328 26 Y C -0.586 175.458 175.900 0.239 0.000 0.963 26 Y CA -1.035 57.237 58.100 0.285 0.000 1.240 26 Y CB 1.536 40.179 38.460 0.306 0.000 1.118 26 Y HN 0.829 nan 8.280 nan 0.000 0.484 27 T N 5.545 119.969 114.554 -0.217 0.000 3.141 27 T HA 0.285 4.639 4.350 0.007 0.000 0.377 27 T C -2.149 172.365 174.700 -0.311 0.000 1.258 27 T CA -1.595 60.389 62.100 -0.194 0.000 1.263 27 T CB 1.222 70.109 68.868 0.030 0.000 1.066 27 T HN 0.511 nan 8.240 nan 0.000 0.546 28 P HA -0.016 nan 4.420 nan 0.000 0.223 28 P C 1.157 178.387 177.300 -0.117 0.000 1.151 28 P CA 0.555 63.478 63.100 -0.295 0.000 0.787 28 P CB 0.564 32.110 31.700 -0.258 0.000 0.788 29 K N 0.500 120.845 120.400 -0.092 0.000 2.005 29 K HA -0.028 4.296 4.320 0.007 0.000 0.206 29 K C 0.490 177.071 176.600 -0.031 0.000 1.044 29 K CA 1.843 58.104 56.287 -0.043 0.000 0.942 29 K CB -0.599 31.884 32.500 -0.029 0.000 0.727 29 K HN 0.214 nan 8.250 nan 0.000 0.439 30 T N 0.000 114.536 114.554 -0.030 0.000 3.816 30 T HA 0.000 4.354 4.350 0.007 0.000 0.228 30 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658