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 2omi_1_J 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 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.014 58.000 0.024 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N 3.785 123.366 119.914 -0.555 0.000 3.140 2 V HA 0.097 3.716 4.120 -0.835 0.000 0.379 2 V C 0.511 176.395 176.094 -0.349 0.000 1.296 2 V CA 0.315 62.397 62.300 -0.364 0.000 1.351 2 V CB -0.936 30.710 31.823 -0.295 0.000 1.311 2 V HN 0.609 nan 8.190 nan 0.000 0.508 3 N N 1.192 119.711 118.700 -0.301 0.000 2.270 3 N HA -0.154 4.085 4.740 -0.835 0.000 0.181 3 N C 1.894 177.366 175.510 -0.064 0.000 1.016 3 N CA 1.495 54.425 53.050 -0.199 0.000 0.870 3 N CB -0.050 38.394 38.487 -0.071 0.000 0.979 3 N HN 0.789 nan 8.380 nan 0.000 0.431 4 Q N -0.506 119.288 119.800 -0.010 0.000 2.389 4 Q HA -0.097 3.743 4.340 -0.835 0.000 0.204 4 Q C 1.441 177.477 176.000 0.061 0.000 0.944 4 Q CA 1.020 56.842 55.803 0.031 0.000 0.908 4 Q CB -0.323 28.441 28.738 0.043 0.000 1.002 4 Q HN 0.479 nan 8.270 nan 0.000 0.493 5 H N 1.156 120.210 119.070 -0.027 0.000 2.395 5 H HA 0.063 4.123 4.556 -0.827 0.000 0.299 5 H C 1.871 177.189 175.328 -0.017 0.000 1.070 5 H CA 1.476 57.516 56.048 -0.012 0.000 1.356 5 H CB 0.026 29.769 29.762 -0.032 0.000 1.401 5 H HN 0.193 nan 8.280 nan 0.000 0.524 6 L N -0.795 120.407 121.223 -0.036 0.000 2.093 6 L HA -0.181 3.658 4.340 -0.835 0.000 0.208 6 L C 2.881 179.797 176.870 0.077 0.000 1.085 6 L CA 1.010 55.842 54.840 -0.015 0.000 0.755 6 L CB -0.662 41.400 42.059 0.005 0.000 0.904 6 L HN 0.482 nan 8.230 nan 0.000 0.435 7 C N 0.720 120.040 119.300 0.033 0.000 2.436 7 C HA -0.119 3.840 4.460 -0.835 0.000 0.277 7 C C 2.953 177.962 174.990 0.032 0.000 1.241 7 C CA 1.071 60.119 59.018 0.050 0.000 1.721 7 C CB -1.278 26.473 27.740 0.018 0.000 2.043 7 C HN 0.650 nan 8.230 nan 0.000 0.472 8 G N -0.553 108.232 108.800 -0.024 0.000 2.475 8 G HA2 -0.283 3.176 3.960 -0.835 0.000 0.220 8 G HA3 -0.283 3.176 3.960 -0.835 0.000 0.220 8 G C 1.937 176.689 174.900 -0.246 0.000 1.125 8 G CA 1.435 46.492 45.100 -0.072 0.000 0.755 8 G HN 0.657 nan 8.290 nan 0.000 0.565 9 S N -0.364 115.177 115.700 -0.265 0.000 2.371 9 S HA -0.104 3.865 4.470 -0.835 0.000 0.224 9 S C 2.138 176.538 174.600 -0.332 0.000 1.029 9 S CA 1.205 59.207 58.200 -0.330 0.000 0.978 9 S CB -0.483 62.501 63.200 -0.360 0.000 0.833 9 S HN 0.595 nan 8.310 nan 0.000 0.466 10 H N 0.754 119.744 119.070 -0.135 0.000 2.423 10 H HA 0.084 4.137 4.556 -0.839 0.000 0.297 10 H C 2.157 177.423 175.328 -0.104 0.000 1.075 10 H CA 1.356 57.346 56.048 -0.096 0.000 1.342 10 H CB -0.251 29.471 29.762 -0.068 0.000 1.395 10 H HN 0.373 nan 8.280 nan 0.000 0.530 11 L N 0.934 122.151 121.223 -0.010 0.000 2.093 11 L HA -0.142 3.697 4.340 -0.835 0.000 0.208 11 L C 2.775 179.552 176.870 -0.155 0.000 1.085 11 L CA 0.912 55.720 54.840 -0.054 0.000 0.755 11 L CB -0.239 41.815 42.059 -0.009 0.000 0.904 11 L HN 0.159 nan 8.230 nan 0.000 0.435 12 V N -3.336 116.434 119.914 -0.239 0.000 2.548 12 V HA -0.170 3.449 4.120 -0.835 0.000 0.249 12 V C 2.312 178.328 176.094 -0.130 0.000 1.055 12 V CA 1.636 63.784 62.300 -0.254 0.000 1.065 12 V CB -0.525 31.131 31.823 -0.278 0.000 0.681 12 V HN 0.335 nan 8.190 nan 0.000 0.462 13 E N 1.752 121.891 120.200 -0.102 0.000 2.072 13 E HA -0.056 3.793 4.350 -0.835 0.000 0.191 13 E C 2.151 178.764 176.600 0.022 0.000 0.985 13 E CA 1.940 58.328 56.400 -0.018 0.000 0.801 13 E CB -0.717 28.945 29.700 -0.063 0.000 0.750 13 E HN 0.646 nan 8.360 nan 0.000 0.452 14 A N 0.697 123.495 122.820 -0.037 0.000 1.877 14 A HA -0.155 3.664 4.320 -0.835 0.000 0.216 14 A C 2.383 179.897 177.584 -0.118 0.000 1.186 14 A CA 1.598 53.606 52.037 -0.047 0.000 0.620 14 A CB -0.923 18.051 19.000 -0.044 0.000 0.822 14 A HN 0.340 nan 8.150 nan 0.000 0.443 15 L N -1.989 119.080 121.223 -0.257 0.000 2.013 15 L HA -0.259 3.580 4.340 -0.835 0.000 0.212 15 L C 2.601 179.235 176.870 -0.393 0.000 1.073 15 L CA 2.082 56.626 54.840 -0.493 0.000 0.753 15 L CB -0.820 40.595 42.059 -1.073 0.000 0.890 15 L HN 0.605 nan 8.230 nan 0.000 0.432 16 Y N 0.834 120.959 120.300 -0.292 0.000 2.102 16 Y HA -0.319 3.712 4.550 -0.865 0.000 0.280 16 Y C 2.289 178.214 175.900 0.042 0.000 1.178 16 Y CA 1.860 60.019 58.100 0.098 0.000 1.146 16 Y CB -0.362 38.167 38.460 0.115 0.000 0.968 16 Y HN 0.024 nan 8.280 nan 0.000 0.504 17 L N -1.625 119.514 121.223 -0.140 0.000 2.095 17 L HA -0.147 3.693 4.340 -0.835 0.000 0.204 17 L C 2.302 179.082 176.870 -0.152 0.000 1.080 17 L CA 0.869 55.599 54.840 -0.182 0.000 0.759 17 L CB -0.565 41.471 42.059 -0.039 0.000 0.914 17 L HN 0.078 nan 8.230 nan 0.000 0.439 18 V N -1.425 118.419 119.914 -0.115 0.000 2.488 18 V HA -0.214 3.405 4.120 -0.835 0.000 0.246 18 V C 2.394 178.442 176.094 -0.076 0.000 1.046 18 V CA 1.378 63.627 62.300 -0.086 0.000 1.053 18 V CB -0.149 31.628 31.823 -0.077 0.000 0.679 18 V HN 0.527 nan 8.190 nan 0.000 0.458 19 C N -0.229 119.027 119.300 -0.073 0.000 2.467 19 C HA 0.369 4.328 4.460 -0.835 0.000 0.279 19 C C 2.002 176.983 174.990 -0.015 0.000 1.347 19 C CA 0.203 59.224 59.018 0.005 0.000 1.748 19 C CB -1.313 26.511 27.740 0.139 0.000 1.977 19 C HN 0.798 nan 8.230 nan 0.000 0.501 20 G N 1.726 110.467 108.800 -0.098 0.000 2.582 20 G HA2 -0.380 3.079 3.960 -0.835 0.000 0.288 20 G HA3 -0.380 3.079 3.960 -0.835 0.000 0.288 20 G C 0.871 175.730 174.900 -0.068 0.000 1.247 20 G CA 0.746 45.764 45.100 -0.137 0.000 0.972 20 G HN 0.622 nan 8.290 nan 0.000 0.557 21 E N 0.426 120.596 120.200 -0.050 0.000 2.273 21 E HA -0.175 3.674 4.350 -0.835 0.000 0.198 21 E C 2.321 178.915 176.600 -0.009 0.000 1.002 21 E CA 1.385 57.771 56.400 -0.024 0.000 0.828 21 E CB -0.210 29.478 29.700 -0.020 0.000 0.747 21 E HN 0.620 nan 8.360 nan 0.000 0.491 22 R N 1.086 121.589 120.500 0.004 0.000 2.091 22 R HA -0.040 3.800 4.340 -0.835 0.000 0.238 22 R C 1.405 177.720 176.300 0.026 0.000 1.136 22 R CA 0.959 57.072 56.100 0.022 0.000 0.959 22 R CB -0.668 29.657 30.300 0.042 0.000 0.856 22 R HN 0.367 nan 8.270 nan 0.000 0.437 23 G N 0.429 109.266 108.800 0.062 0.000 2.645 23 G HA2 -0.258 3.202 3.960 -0.835 0.000 0.239 23 G HA3 -0.258 3.202 3.960 -0.835 0.000 0.239 23 G C -0.331 174.667 174.900 0.164 0.000 1.331 23 G CA 0.024 45.155 45.100 0.051 0.000 0.890 23 G HN 0.453 nan 8.290 nan 0.000 0.572 24 F N -3.862 116.027 119.950 -0.102 0.000 2.765 24 F HA 0.651 5.260 4.527 0.136 0.000 0.313 24 F C -1.045 174.664 175.800 -0.151 0.000 1.136 24 F CA -2.083 55.894 58.000 -0.039 0.000 0.952 24 F CB 0.237 39.274 39.000 0.061 0.000 1.268 24 F HN 0.600 nan 8.300 nan 0.000 0.441 25 F N 2.582 122.653 119.950 0.200 0.000 2.396 25 F HA 0.445 4.455 4.527 -0.861 0.000 0.343 25 F C -0.461 175.570 175.800 0.385 0.000 1.104 25 F CA -0.515 57.584 58.000 0.165 0.000 1.161 25 F CB 1.100 40.157 39.000 0.095 0.000 1.146 25 F HN 0.609 nan 8.300 nan 0.000 0.522 26 Y N 2.760 123.280 120.300 0.366 0.000 2.345 26 Y HA 0.456 4.453 4.550 -0.922 0.000 0.331 26 Y C -0.465 175.564 175.900 0.214 0.000 0.959 26 Y CA -1.010 57.282 58.100 0.320 0.000 1.204 26 Y CB 1.026 39.687 38.460 0.335 0.000 1.135 26 Y HN 0.599 nan 8.280 nan 0.000 0.477 27 T N 5.526 119.878 114.554 -0.337 0.000 2.934 27 T HA 0.585 4.434 4.350 -0.835 0.000 0.328 27 T C -2.255 172.196 174.700 -0.415 0.000 1.068 27 T CA -1.434 60.505 62.100 -0.268 0.000 1.018 27 T CB 0.647 69.469 68.868 -0.076 0.000 1.009 27 T HN 0.464 nan 8.240 nan 0.000 0.471 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.926 63.100 -0.290 0.000 0.800 28 P CB 0.000 31.610 31.700 -0.150 0.000 0.726