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_D 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 0.000 175.820 175.800 0.034 0.000 0.967 1 F CA 0.000 58.014 58.000 0.023 0.000 1.383 1 F CB 0.000 39.013 39.000 0.022 0.000 1.145 2 V N 2.475 121.798 119.914 -0.986 0.000 2.836 2 V HA 0.190 4.311 4.120 0.002 0.000 0.368 2 V C 0.926 176.749 176.094 -0.450 0.000 1.452 2 V CA 0.635 62.607 62.300 -0.547 0.000 1.586 2 V CB -1.356 30.220 31.823 -0.412 0.000 1.436 2 V HN 0.776 nan 8.190 nan 0.000 0.541 3 N N 0.978 119.545 118.700 -0.222 0.000 2.244 3 N HA -0.201 4.541 4.740 0.002 0.000 0.183 3 N C 1.641 177.192 175.510 0.068 0.000 1.016 3 N CA 1.405 54.488 53.050 0.055 0.000 0.866 3 N CB -0.401 38.286 38.487 0.333 0.000 0.980 3 N HN 0.620 nan 8.380 nan 0.000 0.430 4 Q N -0.637 119.201 119.800 0.064 0.000 2.119 4 Q HA -0.178 4.163 4.340 0.002 0.000 0.201 4 Q C 1.731 177.790 176.000 0.099 0.000 0.972 4 Q CA 1.431 57.286 55.803 0.087 0.000 0.847 4 Q CB -0.226 28.566 28.738 0.090 0.000 0.903 4 Q HN 0.601 nan 8.270 nan 0.000 0.433 5 H N 0.625 119.689 119.070 -0.009 0.000 2.357 5 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 5 H C 1.747 177.079 175.328 0.007 0.000 1.082 5 H CA 1.398 57.443 56.048 -0.006 0.000 1.342 5 H CB -0.010 29.720 29.762 -0.053 0.000 1.389 5 H HN 0.109 nan 8.280 nan 0.000 0.511 6 L N -0.899 120.337 121.223 0.021 0.000 2.141 6 L HA -0.178 4.163 4.340 0.002 0.000 0.209 6 L C 2.874 179.812 176.870 0.113 0.000 1.094 6 L CA 0.989 55.860 54.840 0.052 0.000 0.763 6 L CB -0.556 41.567 42.059 0.106 0.000 0.908 6 L HN 0.492 nan 8.230 nan 0.000 0.437 7 C N 0.441 119.788 119.300 0.079 0.000 2.453 7 C HA -0.055 4.406 4.460 0.002 0.000 0.277 7 C C 2.880 177.913 174.990 0.072 0.000 1.262 7 C CA 0.979 60.049 59.018 0.088 0.000 1.718 7 C CB -1.142 26.644 27.740 0.077 0.000 2.031 7 C HN 0.625 nan 8.230 nan 0.000 0.480 8 G N -0.742 108.070 108.800 0.021 0.000 2.443 8 G HA2 -0.168 3.793 3.960 0.002 0.000 0.219 8 G HA3 -0.168 3.793 3.960 0.002 0.000 0.219 8 G C 1.914 176.689 174.900 -0.209 0.000 1.131 8 G CA 1.157 46.239 45.100 -0.029 0.000 0.775 8 G HN 0.589 nan 8.290 nan 0.000 0.547 9 S N -0.275 115.302 115.700 -0.205 0.000 2.368 9 S HA -0.138 4.334 4.470 0.002 0.000 0.225 9 S C 2.128 176.579 174.600 -0.247 0.000 1.030 9 S CA 1.270 59.312 58.200 -0.264 0.000 0.999 9 S CB -0.429 62.607 63.200 -0.274 0.000 0.844 9 S HN 0.606 nan 8.310 nan 0.000 0.459 10 H N 0.486 119.489 119.070 -0.111 0.000 2.436 10 H HA 0.100 4.656 4.556 0.001 0.000 0.294 10 H C 2.217 177.493 175.328 -0.086 0.000 1.048 10 H CA 1.197 57.199 56.048 -0.077 0.000 1.353 10 H CB -0.225 29.512 29.762 -0.041 0.000 1.414 10 H HN 0.348 nan 8.280 nan 0.000 0.536 11 L N 0.831 122.068 121.223 0.023 0.000 1.990 11 L HA -0.194 4.148 4.340 0.002 0.000 0.213 11 L C 2.862 179.649 176.870 -0.137 0.000 1.072 11 L CA 1.557 56.381 54.840 -0.027 0.000 0.755 11 L CB -0.469 41.617 42.059 0.046 0.000 0.889 11 L HN 0.187 nan 8.230 nan 0.000 0.432 12 V N -2.901 116.874 119.914 -0.232 0.000 2.626 12 V HA -0.190 3.931 4.120 0.002 0.000 0.252 12 V C 2.273 178.265 176.094 -0.170 0.000 1.067 12 V CA 1.847 63.998 62.300 -0.249 0.000 1.081 12 V CB -0.529 31.159 31.823 -0.224 0.000 0.686 12 V HN 0.410 nan 8.190 nan 0.000 0.468 13 E N 1.590 121.714 120.200 -0.128 0.000 2.107 13 E HA -0.002 4.350 4.350 0.002 0.000 0.191 13 E C 2.098 178.688 176.600 -0.017 0.000 0.982 13 E CA 1.707 58.074 56.400 -0.056 0.000 0.809 13 E CB -0.558 29.087 29.700 -0.092 0.000 0.756 13 E HN 0.681 nan 8.360 nan 0.000 0.459 14 A N 0.543 123.326 122.820 -0.061 0.000 1.873 14 A HA -0.092 4.230 4.320 0.002 0.000 0.215 14 A C 2.280 179.775 177.584 -0.147 0.000 1.186 14 A CA 1.322 53.320 52.037 -0.064 0.000 0.616 14 A CB -0.724 18.252 19.000 -0.041 0.000 0.823 14 A HN 0.329 nan 8.150 nan 0.000 0.442 15 L N -1.936 119.105 121.223 -0.303 0.000 2.046 15 L HA -0.215 4.126 4.340 0.002 0.000 0.208 15 L C 2.611 179.124 176.870 -0.595 0.000 1.077 15 L CA 1.899 56.391 54.840 -0.579 0.000 0.747 15 L CB -0.797 40.594 42.059 -1.113 0.000 0.896 15 L HN 0.597 nan 8.230 nan 0.000 0.432 16 Y N 0.952 120.923 120.300 -0.548 0.000 2.114 16 Y HA -0.280 4.273 4.550 0.005 0.000 0.282 16 Y C 2.313 178.182 175.900 -0.052 0.000 1.165 16 Y CA 1.695 59.736 58.100 -0.099 0.000 1.148 16 Y CB -0.262 38.219 38.460 0.035 0.000 0.972 16 Y HN 0.001 nan 8.280 nan 0.000 0.504 17 L N -1.479 119.664 121.223 -0.133 0.000 2.109 17 L HA -0.151 4.191 4.340 0.002 0.000 0.207 17 L C 2.345 179.120 176.870 -0.160 0.000 1.086 17 L CA 0.813 55.550 54.840 -0.171 0.000 0.760 17 L CB -0.588 41.454 42.059 -0.029 0.000 0.910 17 L HN 0.085 nan 8.230 nan 0.000 0.437 18 V N -1.171 118.663 119.914 -0.134 0.000 2.427 18 V HA -0.257 3.865 4.120 0.002 0.000 0.248 18 V C 2.155 178.194 176.094 -0.092 0.000 1.051 18 V CA 1.504 63.744 62.300 -0.099 0.000 1.048 18 V CB -0.166 31.605 31.823 -0.086 0.000 0.666 18 V HN 0.557 nan 8.190 nan 0.000 0.456 19 C N -0.333 118.904 119.300 -0.106 0.000 2.696 19 C HA 0.443 4.905 4.460 0.002 0.000 0.264 19 C C 2.083 177.047 174.990 -0.042 0.000 1.288 19 C CA -0.289 58.709 59.018 -0.033 0.000 1.717 19 C CB -1.305 26.470 27.740 0.059 0.000 1.893 19 C HN 0.743 nan 8.230 nan 0.000 0.577 20 G N 2.541 111.261 108.800 -0.134 0.000 2.672 20 G HA2 -0.413 3.549 3.960 0.002 0.000 0.356 20 G HA3 -0.413 3.549 3.960 0.002 0.000 0.356 20 G C 0.986 175.833 174.900 -0.088 0.000 1.312 20 G CA 1.182 46.186 45.100 -0.160 0.000 0.980 20 G HN 0.681 nan 8.290 nan 0.000 0.540 21 E N 0.572 120.741 120.200 -0.053 0.000 2.427 21 E HA 0.054 4.405 4.350 0.002 0.000 0.196 21 E C 2.327 178.927 176.600 0.000 0.000 1.028 21 E CA 0.717 57.103 56.400 -0.023 0.000 0.864 21 E CB -0.110 29.578 29.700 -0.019 0.000 0.813 21 E HN 0.613 nan 8.360 nan 0.000 0.514 22 R N 1.050 121.558 120.500 0.014 0.000 2.148 22 R HA 0.025 4.366 4.340 0.002 0.000 0.227 22 R C 1.262 177.595 176.300 0.055 0.000 1.103 22 R CA 0.638 56.759 56.100 0.036 0.000 0.983 22 R CB -0.468 29.861 30.300 0.048 0.000 0.874 22 R HN 0.314 nan 8.270 nan 0.000 0.451 23 G N 0.782 109.637 108.800 0.091 0.000 2.692 23 G HA2 -0.289 3.672 3.960 0.002 0.000 0.248 23 G HA3 -0.289 3.672 3.960 0.002 0.000 0.248 23 G C -0.263 174.809 174.900 0.286 0.000 1.340 23 G CA 0.158 45.350 45.100 0.152 0.000 0.896 23 G HN 0.365 nan 8.290 nan 0.000 0.570 24 F N -3.802 116.138 119.950 -0.017 0.000 2.713 24 F HA 0.789 5.317 4.527 0.001 0.000 0.311 24 F C -1.007 174.787 175.800 -0.011 0.000 1.141 24 F CA -2.429 55.602 58.000 0.051 0.000 0.939 24 F CB 0.702 39.761 39.000 0.099 0.000 1.325 24 F HN 0.511 nan 8.300 nan 0.000 0.453 25 F N 1.657 121.714 119.950 0.179 0.000 2.421 25 F HA 0.483 5.011 4.527 0.003 0.000 0.337 25 F C -0.870 175.111 175.800 0.301 0.000 1.105 25 F CA -0.641 57.421 58.000 0.104 0.000 1.049 25 F CB 1.475 40.514 39.000 0.065 0.000 1.139 25 F HN 0.560 nan 8.300 nan 0.000 0.479 26 Y N 2.470 122.946 120.300 0.295 0.000 2.388 26 Y HA 0.418 4.971 4.550 0.004 0.000 0.328 26 Y C -0.655 175.368 175.900 0.203 0.000 0.963 26 Y CA -0.821 57.449 58.100 0.283 0.000 1.240 26 Y CB 1.009 39.638 38.460 0.280 0.000 1.118 26 Y HN 0.514 nan 8.280 nan 0.000 0.484 27 T N 7.891 122.286 114.554 -0.265 0.000 3.150 27 T HA 0.325 4.676 4.350 0.002 0.000 0.383 27 T C -2.309 172.181 174.700 -0.349 0.000 1.313 27 T CA -1.130 60.858 62.100 -0.187 0.000 1.235 27 T CB 0.450 69.273 68.868 -0.076 0.000 1.088 27 T HN 0.454 nan 8.240 nan 0.000 0.556 28 P HA 0.318 nan 4.420 nan 0.000 0.282 28 P C 0.137 177.367 177.300 -0.117 0.000 1.286 28 P CA -0.539 62.384 63.100 -0.294 0.000 0.777 28 P CB 0.646 32.287 31.700 -0.099 0.000 1.184 29 K N 0.000 120.366 120.400 -0.057 0.000 0.000 29 K HA 0.000 4.321 4.320 0.002 0.000 0.000 29 K CA 0.000 56.269 56.287 -0.029 0.000 0.000 29 K CB 0.000 32.494 32.500 -0.010 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000