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_Y DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.018 58.000 0.030 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 V N 2.338 121.867 119.914 -0.641 0.000 3.387 2 V HA 0.130 4.250 4.120 0.000 0.000 0.353 2 V C 1.403 177.252 176.094 -0.409 0.000 1.193 2 V CA 0.416 62.460 62.300 -0.426 0.000 1.379 2 V CB -1.072 30.554 31.823 -0.327 0.000 1.157 2 V HN 0.769 nan 8.190 nan 0.000 0.431 3 N N 1.879 120.406 118.700 -0.289 0.000 2.037 3 N HA -0.232 4.508 4.740 0.000 0.000 0.196 3 N C 1.836 177.355 175.510 0.014 0.000 1.034 3 N CA 2.378 55.418 53.050 -0.016 0.000 0.861 3 N CB -0.208 38.384 38.487 0.175 0.000 1.039 3 N HN 0.708 nan 8.380 nan 0.000 0.427 4 Q N -0.724 119.097 119.800 0.035 0.000 2.119 4 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 4 Q C 1.847 177.895 176.000 0.080 0.000 0.972 4 Q CA 1.073 56.914 55.803 0.064 0.000 0.847 4 Q CB -0.298 28.483 28.738 0.071 0.000 0.903 4 Q HN 0.563 nan 8.270 nan 0.000 0.433 5 H N 0.785 119.843 119.070 -0.020 0.000 2.353 5 H HA -0.120 4.436 4.556 0.000 0.000 0.300 5 H C 1.719 177.040 175.328 -0.011 0.000 1.090 5 H CA 1.275 57.314 56.048 -0.015 0.000 1.327 5 H CB 0.050 29.779 29.762 -0.054 0.000 1.383 5 H HN 0.053 nan 8.280 nan 0.000 0.508 6 L N -0.225 120.939 121.223 -0.098 0.000 2.056 6 L HA -0.140 4.200 4.340 0.000 0.000 0.207 6 L C 3.035 179.937 176.870 0.053 0.000 1.078 6 L CA 1.522 56.319 54.840 -0.072 0.000 0.749 6 L CB -1.559 40.497 42.059 -0.005 0.000 0.901 6 L HN 0.533 nan 8.230 nan 0.000 0.433 7 C N -0.049 119.284 119.300 0.056 0.000 2.413 7 C HA -0.118 4.342 4.460 0.000 0.000 0.276 7 C C 2.945 177.974 174.990 0.064 0.000 1.248 7 C CA 0.895 59.962 59.018 0.082 0.000 1.742 7 C CB -1.364 26.407 27.740 0.052 0.000 2.017 7 C HN 0.623 nan 8.230 nan 0.000 0.481 8 G N -0.435 108.372 108.800 0.012 0.000 2.469 8 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 8 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 8 G C 1.924 176.713 174.900 -0.185 0.000 1.136 8 G CA 1.401 46.483 45.100 -0.029 0.000 0.759 8 G HN 0.648 nan 8.290 nan 0.000 0.562 9 S N -0.190 115.382 115.700 -0.213 0.000 2.359 9 S HA -0.179 4.291 4.470 0.000 0.000 0.224 9 S C 2.165 176.608 174.600 -0.262 0.000 1.035 9 S CA 1.612 59.646 58.200 -0.277 0.000 1.018 9 S CB -0.539 62.469 63.200 -0.321 0.000 0.876 9 S HN 0.613 nan 8.310 nan 0.000 0.448 10 H N 0.819 119.814 119.070 -0.125 0.000 2.389 10 H HA 0.041 4.597 4.556 0.000 0.000 0.299 10 H C 2.259 177.524 175.328 -0.104 0.000 1.081 10 H CA 1.518 57.511 56.048 -0.091 0.000 1.345 10 H CB -0.360 29.368 29.762 -0.057 0.000 1.393 10 H HN 0.377 nan 8.280 nan 0.000 0.520 11 L N 0.824 122.049 121.223 0.004 0.000 2.012 11 L HA -0.173 4.167 4.340 0.000 0.000 0.210 11 L C 2.880 179.644 176.870 -0.177 0.000 1.073 11 L CA 1.367 56.172 54.840 -0.058 0.000 0.748 11 L CB -0.496 41.557 42.059 -0.011 0.000 0.891 11 L HN 0.182 nan 8.230 nan 0.000 0.431 12 V N -3.513 116.234 119.914 -0.279 0.000 2.515 12 V HA -0.145 3.975 4.120 0.000 0.000 0.250 12 V C 2.289 178.262 176.094 -0.201 0.000 1.058 12 V CA 1.308 63.413 62.300 -0.325 0.000 1.064 12 V CB -0.563 31.080 31.823 -0.301 0.000 0.675 12 V HN 0.359 nan 8.190 nan 0.000 0.461 13 E N 1.445 121.564 120.200 -0.134 0.000 2.072 13 E HA -0.065 4.285 4.350 0.000 0.000 0.191 13 E C 2.410 179.007 176.600 -0.004 0.000 0.985 13 E CA 1.708 58.080 56.400 -0.047 0.000 0.801 13 E CB -0.578 29.078 29.700 -0.074 0.000 0.750 13 E HN 0.714 nan 8.360 nan 0.000 0.452 14 A N 1.117 123.905 122.820 -0.053 0.000 1.930 14 A HA -0.088 4.232 4.320 0.000 0.000 0.217 14 A C 2.383 179.894 177.584 -0.123 0.000 1.175 14 A CA 0.820 52.826 52.037 -0.051 0.000 0.627 14 A CB -0.629 18.349 19.000 -0.037 0.000 0.815 14 A HN 0.160 nan 8.150 nan 0.000 0.443 15 L N -1.946 119.112 121.223 -0.274 0.000 2.046 15 L HA -0.214 4.126 4.340 0.000 0.000 0.208 15 L C 2.585 179.224 176.870 -0.385 0.000 1.077 15 L CA 1.834 56.380 54.840 -0.490 0.000 0.747 15 L CB -0.697 40.728 42.059 -1.055 0.000 0.896 15 L HN 0.598 nan 8.230 nan 0.000 0.432 16 Y N 0.819 120.906 120.300 -0.355 0.000 2.114 16 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 16 Y C 2.286 178.200 175.900 0.022 0.000 1.165 16 Y CA 1.653 59.781 58.100 0.045 0.000 1.148 16 Y CB -0.251 38.264 38.460 0.093 0.000 0.972 16 Y HN 0.010 nan 8.280 nan 0.000 0.504 17 L N -1.505 119.670 121.223 -0.080 0.000 2.072 17 L HA -0.170 4.170 4.340 0.000 0.000 0.205 17 L C 2.349 179.141 176.870 -0.131 0.000 1.079 17 L CA 0.989 55.745 54.840 -0.140 0.000 0.752 17 L CB -0.704 41.347 42.059 -0.014 0.000 0.906 17 L HN 0.084 nan 8.230 nan 0.000 0.436 18 V N -1.043 118.814 119.914 -0.094 0.000 2.379 18 V HA -0.260 3.860 4.120 0.000 0.000 0.245 18 V C 2.449 178.507 176.094 -0.059 0.000 1.044 18 V CA 1.636 63.895 62.300 -0.068 0.000 1.036 18 V CB -0.302 31.485 31.823 -0.059 0.000 0.664 18 V HN 0.549 nan 8.190 nan 0.000 0.453 19 C N -0.257 119.009 119.300 -0.055 0.000 2.446 19 C HA 0.319 4.779 4.460 0.000 0.000 0.279 19 C C 2.116 177.093 174.990 -0.021 0.000 1.366 19 C CA 0.075 59.097 59.018 0.006 0.000 1.763 19 C CB -1.434 26.375 27.740 0.115 0.000 1.929 19 C HN 0.801 nan 8.230 nan 0.000 0.509 20 G N 1.172 109.910 108.800 -0.104 0.000 2.652 20 G HA2 -0.382 3.578 3.960 0.000 0.000 0.318 20 G HA3 -0.382 3.578 3.960 0.000 0.000 0.318 20 G C 0.668 175.519 174.900 -0.081 0.000 1.295 20 G CA 0.904 45.921 45.100 -0.140 0.000 0.999 20 G HN 0.516 nan 8.290 nan 0.000 0.548 21 E N 0.589 120.758 120.200 -0.052 0.000 2.333 21 E HA -0.079 4.272 4.350 0.000 0.000 0.198 21 E C 2.713 179.310 176.600 -0.005 0.000 1.007 21 E CA 0.938 57.323 56.400 -0.026 0.000 0.845 21 E CB -0.085 29.603 29.700 -0.020 0.000 0.766 21 E HN 0.493 nan 8.360 nan 0.000 0.507 22 R N 0.254 120.760 120.500 0.010 0.000 2.115 22 R HA -0.020 4.320 4.340 0.000 0.000 0.230 22 R C 1.259 177.584 176.300 0.041 0.000 1.111 22 R CA 0.573 56.692 56.100 0.032 0.000 0.976 22 R CB -0.327 30.004 30.300 0.051 0.000 0.870 22 R HN 0.196 nan 8.270 nan 0.000 0.445 23 G N 0.548 109.386 108.800 0.064 0.000 2.697 23 G HA2 -0.264 3.696 3.960 0.000 0.000 0.240 23 G HA3 -0.264 3.696 3.960 0.000 0.000 0.240 23 G C -0.335 174.684 174.900 0.199 0.000 1.346 23 G CA 0.020 45.160 45.100 0.067 0.000 0.887 23 G HN 0.396 nan 8.290 nan 0.000 0.569 24 F N -3.731 116.215 119.950 -0.007 0.000 2.703 24 F HA 0.738 5.265 4.527 0.000 0.000 0.308 24 F C -1.146 174.654 175.800 -0.001 0.000 1.126 24 F CA -2.095 55.936 58.000 0.051 0.000 0.959 24 F CB 0.762 39.817 39.000 0.092 0.000 1.297 24 F HN 0.526 nan 8.300 nan 0.000 0.441 25 F N 2.569 122.646 119.950 0.212 0.000 2.410 25 F HA 0.419 4.946 4.527 0.000 0.000 0.349 25 F C -0.684 175.330 175.800 0.357 0.000 1.117 25 F CA -0.670 57.424 58.000 0.157 0.000 1.104 25 F CB 1.220 40.273 39.000 0.089 0.000 1.122 25 F HN 0.589 nan 8.300 nan 0.000 0.483 26 Y N 3.369 123.899 120.300 0.384 0.000 2.353 26 Y HA 0.415 4.966 4.550 0.000 0.000 0.340 26 Y C -0.055 175.982 175.900 0.228 0.000 0.972 26 Y CA -0.977 57.316 58.100 0.321 0.000 1.157 26 Y CB 0.899 39.553 38.460 0.324 0.000 1.157 26 Y HN 0.575 nan 8.280 nan 0.000 0.495 27 T N 5.662 120.026 114.554 -0.316 0.000 3.068 27 T HA 0.293 4.643 4.350 0.000 0.000 0.364 27 T C -2.020 172.413 174.700 -0.444 0.000 1.161 27 T CA -1.637 60.289 62.100 -0.290 0.000 1.155 27 T CB 1.120 69.928 68.868 -0.100 0.000 1.060 27 T HN 0.545 nan 8.240 nan 0.000 0.513 28 P HA 0.113 nan 4.420 nan 0.000 0.230 28 P C 0.225 177.439 177.300 -0.143 0.000 1.158 28 P CA 0.522 63.392 63.100 -0.382 0.000 0.769 28 P CB 0.444 32.029 31.700 -0.191 0.000 0.807 29 K N 0.000 120.330 120.400 -0.117 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.251 56.287 -0.061 0.000 0.000 29 K CB 0.000 32.478 32.500 -0.036 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000