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 1b2c_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.782 175.800 -0.031 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 1 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 2 V N 1.203 120.733 119.914 -0.639 0.000 2.825 2 V HA 0.112 4.232 4.120 0.001 0.000 0.246 2 V C 0.850 176.789 176.094 -0.258 0.000 1.068 2 V CA 1.222 63.204 62.300 -0.531 0.000 1.088 2 V CB -0.357 31.075 31.823 -0.652 0.000 0.733 2 V HN 0.334 nan 8.190 nan 0.000 0.468 3 N N 3.295 121.880 118.700 -0.192 0.000 3.298 3 N HA 0.218 4.959 4.740 0.001 0.000 0.292 3 N C -0.068 175.379 175.510 -0.106 0.000 1.271 3 N CA 0.036 53.005 53.050 -0.135 0.000 1.184 3 N CB 0.361 38.783 38.487 -0.109 0.000 1.452 3 N HN 0.753 nan 8.380 nan 0.000 0.534 4 Q N -1.047 118.683 119.800 -0.116 0.000 2.832 4 Q HA 0.285 4.626 4.340 0.001 0.000 0.322 4 Q C -1.233 174.689 176.000 -0.130 0.000 0.842 4 Q CA -0.879 54.867 55.803 -0.095 0.000 0.780 4 Q CB 1.285 30.028 28.738 0.008 0.000 1.411 4 Q HN 0.223 nan 8.270 nan 0.000 0.490 5 H N 0.743 119.819 119.070 0.009 0.000 2.800 5 H HA 0.365 4.922 4.556 0.001 0.000 0.291 5 H C -0.739 174.607 175.328 0.030 0.000 1.076 5 H CA 0.203 56.258 56.048 0.012 0.000 1.452 5 H CB 0.450 30.218 29.762 0.010 0.000 1.461 5 H HN 0.286 nan 8.280 nan 0.000 0.488 6 L N 4.643 125.933 121.223 0.112 0.000 2.319 6 L HA 0.328 4.669 4.340 0.001 0.000 0.281 6 L C -0.418 176.501 176.870 0.082 0.000 1.005 6 L CA -0.449 54.452 54.840 0.102 0.000 0.828 6 L CB 1.186 43.278 42.059 0.054 0.000 1.227 6 L HN 0.555 nan 8.230 nan 0.000 0.415 7 C N 1.900 121.229 119.300 0.048 0.000 2.707 7 C HA 0.877 5.338 4.460 0.001 0.000 0.313 7 C C 1.173 176.138 174.990 -0.043 0.000 1.209 7 C CA -0.057 58.967 59.018 0.010 0.000 1.635 7 C CB 1.049 28.773 27.740 -0.026 0.000 2.206 7 C HN 1.096 nan 8.230 nan 0.000 0.485 8 G N 2.559 111.366 108.800 0.011 0.000 2.611 8 G HA2 -0.344 3.617 3.960 0.001 0.000 0.301 8 G HA3 -0.344 3.617 3.960 0.001 0.000 0.301 8 G C 1.327 176.196 174.900 -0.052 0.000 1.233 8 G CA 1.364 46.458 45.100 -0.010 0.000 0.993 8 G HN 1.679 nan 8.290 nan 0.000 0.553 9 S N -0.565 115.134 115.700 -0.002 0.000 2.419 9 S HA -0.121 4.350 4.470 0.001 0.000 0.233 9 S C 1.752 176.429 174.600 0.129 0.000 1.016 9 S CA 2.045 60.271 58.200 0.043 0.000 0.974 9 S CB -0.686 62.570 63.200 0.094 0.000 0.786 9 S HN 0.803 nan 8.310 nan 0.000 0.492 10 H N 0.163 119.208 119.070 -0.041 0.000 2.389 10 H HA 0.058 4.615 4.556 0.001 0.000 0.299 10 H C 2.180 177.487 175.328 -0.035 0.000 1.081 10 H CA 1.165 57.202 56.048 -0.017 0.000 1.345 10 H CB -0.103 29.664 29.762 0.009 0.000 1.393 10 H HN 0.333 nan 8.280 nan 0.000 0.520 11 L N 0.793 122.053 121.223 0.063 0.000 2.072 11 L HA -0.092 4.249 4.340 0.001 0.000 0.205 11 L C 2.266 179.043 176.870 -0.155 0.000 1.079 11 L CA 1.043 55.866 54.840 -0.029 0.000 0.752 11 L CB -0.510 41.548 42.059 -0.001 0.000 0.906 11 L HN -0.016 nan 8.230 nan 0.000 0.436 12 V N 0.137 119.903 119.914 -0.246 0.000 2.392 12 V HA -0.313 3.807 4.120 0.001 0.000 0.249 12 V C 2.626 178.607 176.094 -0.188 0.000 1.059 12 V CA 2.026 64.137 62.300 -0.314 0.000 1.051 12 V CB -0.614 31.028 31.823 -0.302 0.000 0.658 12 V HN 0.649 nan 8.190 nan 0.000 0.455 13 E N 0.217 120.374 120.200 -0.072 0.000 2.077 13 E HA -0.211 4.140 4.350 0.001 0.000 0.193 13 E C 2.211 178.849 176.600 0.064 0.000 0.989 13 E CA 1.338 57.748 56.400 0.017 0.000 0.800 13 E CB -0.231 29.474 29.700 0.010 0.000 0.746 13 E HN 0.562 nan 8.360 nan 0.000 0.452 14 A N 1.189 124.028 122.820 0.031 0.000 1.877 14 A HA -0.146 4.175 4.320 0.001 0.000 0.216 14 A C 2.233 179.782 177.584 -0.059 0.000 1.186 14 A CA 1.197 53.287 52.037 0.088 0.000 0.620 14 A CB -0.724 18.283 19.000 0.012 0.000 0.822 14 A HN 0.338 nan 8.150 nan 0.000 0.443 15 L N -1.999 119.047 121.223 -0.296 0.000 2.046 15 L HA -0.215 4.125 4.340 0.001 0.000 0.208 15 L C 2.602 179.145 176.870 -0.546 0.000 1.077 15 L CA 1.860 56.347 54.840 -0.588 0.000 0.747 15 L CB -0.603 40.761 42.059 -1.159 0.000 0.896 15 L HN 0.630 nan 8.230 nan 0.000 0.432 16 Y N 0.551 120.539 120.300 -0.519 0.000 2.145 16 Y HA -0.259 4.291 4.550 0.001 0.000 0.286 16 Y C 2.272 178.186 175.900 0.023 0.000 1.145 16 Y CA 1.595 59.665 58.100 -0.049 0.000 1.148 16 Y CB -0.224 38.275 38.460 0.064 0.000 0.981 16 Y HN 0.003 nan 8.280 nan 0.000 0.507 17 L N -1.345 119.831 121.223 -0.078 0.000 2.072 17 L HA -0.175 4.166 4.340 0.001 0.000 0.205 17 L C 2.341 179.185 176.870 -0.043 0.000 1.079 17 L CA 0.990 55.762 54.840 -0.114 0.000 0.752 17 L CB -0.637 41.445 42.059 0.037 0.000 0.906 17 L HN 0.116 nan 8.230 nan 0.000 0.436 18 V N -1.071 118.857 119.914 0.022 0.000 2.323 18 V HA -0.263 3.857 4.120 0.001 0.000 0.244 18 V C 2.453 178.531 176.094 -0.026 0.000 1.041 18 V CA 1.691 63.997 62.300 0.010 0.000 1.025 18 V CB -0.275 31.527 31.823 -0.034 0.000 0.656 18 V HN 0.542 nan 8.190 nan 0.000 0.451 19 C N -0.273 119.008 119.300 -0.031 0.000 2.446 19 C HA 0.340 4.801 4.460 0.001 0.000 0.279 19 C C 2.015 177.015 174.990 0.016 0.000 1.366 19 C CA 0.142 59.178 59.018 0.030 0.000 1.763 19 C CB -1.422 26.404 27.740 0.142 0.000 1.929 19 C HN 0.835 nan 8.230 nan 0.000 0.509 20 G N 1.183 109.945 108.800 -0.064 0.000 2.611 20 G HA2 -0.304 3.657 3.960 0.001 0.000 0.301 20 G HA3 -0.304 3.657 3.960 0.001 0.000 0.301 20 G C 0.609 175.491 174.900 -0.030 0.000 1.233 20 G CA 0.697 45.731 45.100 -0.110 0.000 0.993 20 G HN 0.364 nan 8.290 nan 0.000 0.553 21 E N 0.926 121.118 120.200 -0.013 0.000 2.409 21 E HA -0.010 4.340 4.350 0.001 0.000 0.198 21 E C 2.597 179.221 176.600 0.039 0.000 1.024 21 E CA 0.740 57.150 56.400 0.017 0.000 0.861 21 E CB -0.164 29.543 29.700 0.011 0.000 0.788 21 E HN 0.585 nan 8.360 nan 0.000 0.521 22 R N 0.048 120.578 120.500 0.050 0.000 2.115 22 R HA 0.057 4.398 4.340 0.001 0.000 0.226 22 R C 1.143 177.499 176.300 0.094 0.000 1.100 22 R CA 0.777 56.917 56.100 0.068 0.000 0.980 22 R CB -0.065 30.279 30.300 0.073 0.000 0.875 22 R HN 0.200 nan 8.270 nan 0.000 0.445 23 G N 0.215 109.094 108.800 0.131 0.000 2.725 23 G HA2 -0.226 3.734 3.960 0.001 0.000 0.220 23 G HA3 -0.226 3.734 3.960 0.001 0.000 0.220 23 G C -0.406 174.653 174.900 0.266 0.000 1.357 23 G CA -0.179 45.003 45.100 0.137 0.000 0.866 23 G HN 0.338 nan 8.290 nan 0.000 0.548 24 F N -2.881 117.141 119.950 0.120 0.000 2.817 24 F HA 0.805 5.332 4.527 0.001 0.000 0.317 24 F C -0.767 175.162 175.800 0.215 0.000 1.168 24 F CA -1.701 56.362 58.000 0.104 0.000 0.911 24 F CB 0.850 39.855 39.000 0.009 0.000 1.337 24 F HN 1.249 nan 8.300 nan 0.000 0.464 25 F N 0.659 120.806 119.950 0.327 0.000 2.540 25 F HA 0.720 5.248 4.527 0.000 0.000 0.317 25 F C -1.873 174.175 175.800 0.413 0.000 1.104 25 F CA -1.581 56.555 58.000 0.226 0.000 0.913 25 F CB 1.398 40.465 39.000 0.112 0.000 1.170 25 F HN 0.684 nan 8.300 nan 0.000 0.450 26 Y N 2.439 122.951 120.300 0.353 0.000 2.345 26 Y HA 0.613 5.163 4.550 0.000 0.000 0.331 26 Y C -1.025 175.004 175.900 0.216 0.000 0.959 26 Y CA -1.041 57.211 58.100 0.253 0.000 1.204 26 Y CB 1.711 40.342 38.460 0.286 0.000 1.135 26 Y HN 0.791 nan 8.280 nan 0.000 0.477 27 T N 9.079 123.511 114.554 -0.203 0.000 3.064 27 T HA 0.237 4.587 4.350 0.001 0.000 0.367 27 T C -1.913 172.569 174.700 -0.362 0.000 1.202 27 T CA -1.000 60.974 62.100 -0.209 0.000 1.133 27 T CB 1.206 70.104 68.868 0.051 0.000 1.074 27 T HN 0.484 nan 8.240 nan 0.000 0.519 28 P HA 0.007 nan 4.420 nan 0.000 0.217 28 P C 0.255 177.469 177.300 -0.144 0.000 1.150 28 P CA 0.769 63.661 63.100 -0.346 0.000 0.832 28 P CB 0.241 31.778 31.700 -0.272 0.000 0.787 29 K N -0.049 120.286 120.400 -0.109 0.000 2.290 29 K HA 0.611 4.932 4.320 0.001 0.000 0.250 29 K C -0.416 176.163 176.600 -0.034 0.000 1.092 29 K CA -0.234 56.022 56.287 -0.052 0.000 1.006 29 K CB 0.223 32.701 32.500 -0.036 0.000 1.549 29 K HN 0.028 nan 8.250 nan 0.000 0.436 30 A N 0.000 122.806 122.820 -0.023 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 30 A CB 0.000 19.012 19.000 0.020 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486