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 3e8c_1_G DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAI 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.759 174.700 0.098 0.000 1.109 5 T CA 0.000 62.148 62.100 0.080 0.000 1.349 5 T CB 0.000 68.930 68.868 0.103 0.000 0.612 6 T N 0.748 115.361 114.554 0.098 0.000 2.746 6 T HA -0.086 4.265 4.350 0.000 0.000 0.267 6 T C 1.359 176.148 174.700 0.149 0.000 1.039 6 T CA 1.982 64.141 62.100 0.099 0.000 1.142 6 T CB -0.659 68.252 68.868 0.072 0.000 0.866 6 T HN 0.652 nan 8.240 nan 0.000 0.444 7 Y N 2.033 122.373 120.300 0.066 0.000 2.165 7 Y HA -0.094 4.456 4.550 0.000 0.000 0.286 7 Y C 2.503 178.488 175.900 0.142 0.000 1.155 7 Y CA 0.979 59.146 58.100 0.111 0.000 1.164 7 Y CB -0.620 37.884 38.460 0.073 0.000 0.978 7 Y HN 0.192 nan 8.280 nan 0.000 0.513 8 A N -0.112 122.806 122.820 0.163 0.000 1.933 8 A HA -0.173 4.148 4.320 0.000 0.000 0.218 8 A C 1.898 179.482 177.584 0.000 0.000 1.175 8 A CA 1.879 53.955 52.037 0.066 0.000 0.628 8 A CB -0.707 18.350 19.000 0.095 0.000 0.814 8 A HN 0.526 nan 8.150 nan 0.000 0.444 9 D N -1.061 119.361 120.400 0.036 0.000 2.144 9 D HA -0.117 4.523 4.640 0.000 0.000 0.200 9 D C 1.562 177.876 176.300 0.024 0.000 0.978 9 D CA 1.055 55.072 54.000 0.028 0.000 0.833 9 D CB -0.432 40.399 40.800 0.052 0.000 0.961 9 D HN 0.452 nan 8.370 nan 0.000 0.470 10 F N 1.582 121.451 119.950 -0.134 0.000 2.134 10 F HA -0.165 4.362 4.527 0.000 0.000 0.299 10 F C 1.971 177.645 175.800 -0.210 0.000 1.097 10 F CA 0.862 58.759 58.000 -0.173 0.000 1.264 10 F CB -0.092 38.776 39.000 -0.220 0.000 1.001 10 F HN -0.162 nan 8.300 nan 0.000 0.479 11 I N 0.720 121.066 120.570 -0.373 0.000 2.252 11 I HA -0.199 3.971 4.170 0.000 0.000 0.245 11 I C 2.745 178.703 176.117 -0.265 0.000 1.102 11 I CA 1.313 62.380 61.300 -0.389 0.000 1.385 11 I CB -2.276 35.563 38.000 -0.268 0.000 1.064 11 I HN 0.206 nan 8.210 nan 0.000 0.414 12 A N 0.695 123.413 122.820 -0.170 0.000 1.933 12 A HA -0.109 4.212 4.320 0.000 0.000 0.218 12 A C 1.584 179.094 177.584 -0.123 0.000 1.175 12 A CA 1.143 53.113 52.037 -0.111 0.000 0.628 12 A CB -0.793 18.171 19.000 -0.060 0.000 0.814 12 A HN 0.534 nan 8.150 nan 0.000 0.444 13 S N -0.121 115.487 115.700 -0.153 0.000 2.505 13 S HA 0.421 4.891 4.470 0.000 0.000 0.276 13 S C 0.855 175.321 174.600 -0.223 0.000 1.274 13 S CA -0.062 58.049 58.200 -0.148 0.000 1.053 13 S CB 1.215 64.352 63.200 -0.106 0.000 0.919 13 S HN 0.666 nan 8.310 nan 0.000 0.490 14 G N 2.695 111.401 108.800 -0.156 0.000 3.262 14 G HA2 0.073 4.033 3.960 0.000 0.000 0.222 14 G HA3 0.073 4.033 3.960 0.000 0.000 0.222 14 G C 0.678 175.478 174.900 -0.167 0.000 1.269 14 G CA -0.572 44.434 45.100 -0.158 0.000 1.032 14 G HN 0.794 nan 8.290 nan 0.000 0.502 15 R N 0.088 120.450 120.500 -0.230 0.000 2.791 15 R HA 0.101 4.441 4.340 0.000 0.000 0.357 15 R C 1.615 177.755 176.300 -0.267 0.000 1.173 15 R CA 0.413 56.411 56.100 -0.170 0.000 1.060 15 R CB 0.262 30.521 30.300 -0.068 0.000 1.406 15 R HN 0.348 nan 8.270 nan 0.000 0.580 16 T N -3.534 110.781 114.554 -0.400 0.000 3.057 16 T HA 0.092 4.443 4.350 0.000 0.000 0.254 16 T C 1.203 175.851 174.700 -0.087 0.000 1.094 16 T CA 0.122 61.989 62.100 -0.388 0.000 1.088 16 T CB 0.454 69.033 68.868 -0.481 0.000 0.934 16 T HN 0.201 nan 8.240 nan 0.000 0.497 17 G N 0.978 109.731 108.800 -0.078 0.000 2.588 17 G HA2 0.462 4.422 3.960 0.000 0.000 0.281 17 G HA3 0.462 4.422 3.960 0.000 0.000 0.281 17 G C -0.419 174.484 174.900 0.005 0.000 1.236 17 G CA -1.156 43.928 45.100 -0.026 0.000 0.969 17 G HN 0.368 nan 8.290 nan 0.000 0.504 18 R N -0.016 120.490 120.500 0.010 0.000 2.504 18 R HA 0.052 4.392 4.340 0.000 0.000 0.291 18 R C -0.102 176.206 176.300 0.014 0.000 0.974 18 R CA 0.551 56.661 56.100 0.018 0.000 1.077 18 R CB 0.371 30.679 30.300 0.012 0.000 0.926 18 R HN 0.375 nan 8.270 nan 0.000 0.407 19 R N 2.446 122.960 120.500 0.022 0.000 2.255 19 R HA 0.225 4.565 4.340 0.000 0.000 0.326 19 R C -0.393 175.916 176.300 0.015 0.000 0.986 19 R CA -0.707 55.405 56.100 0.020 0.000 0.847 19 R CB 0.930 31.249 30.300 0.032 0.000 1.111 19 R HN 0.399 nan 8.270 nan 0.000 0.452 20 N N 1.139 119.845 118.700 0.010 0.000 2.430 20 N HA 0.214 4.954 4.740 0.000 0.000 0.292 20 N C 0.429 175.944 175.510 0.008 0.000 1.051 20 N CA -0.201 52.854 53.050 0.008 0.000 0.917 20 N CB 1.942 40.432 38.487 0.005 0.000 1.164 20 N HN 0.687 nan 8.380 nan 0.000 0.484 21 A N 3.612 126.437 122.820 0.008 0.000 1.873 21 A HA -0.006 4.315 4.320 0.000 0.000 0.215 21 A C 1.123 178.710 177.584 0.005 0.000 1.186 21 A CA 1.036 53.077 52.037 0.007 0.000 0.616 21 A CB -0.173 18.831 19.000 0.007 0.000 0.823 21 A HN 0.604 nan 8.150 nan 0.000 0.442 22 I N 0.000 120.573 120.570 0.005 0.000 0.000 22 I HA 0.000 4.170 4.170 0.000 0.000 0.000 22 I CA 0.000 61.302 61.300 0.003 0.000 0.000 22 I CB 0.000 38.002 38.000 0.003 0.000 0.000 22 I HN 0.000 nan 8.210 nan 0.000 0.000