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 1stc_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNA 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 0.000 174.747 174.700 0.078 0.000 1.109 5 T CA 0.000 62.139 62.100 0.066 0.000 1.349 5 T CB 0.000 68.926 68.868 0.097 0.000 0.612 6 T N 0.727 115.334 114.554 0.088 0.000 2.665 6 T HA -0.140 4.210 4.350 0.000 0.000 0.268 6 T C 1.402 176.199 174.700 0.162 0.000 1.035 6 T CA 2.165 64.323 62.100 0.096 0.000 1.151 6 T CB -0.697 68.212 68.868 0.067 0.000 0.862 6 T HN 0.673 nan 8.240 nan 0.000 0.438 7 Y N 2.321 122.664 120.300 0.072 0.000 2.207 7 Y HA -0.041 4.509 4.550 -0.000 0.000 0.287 7 Y C 2.511 178.505 175.900 0.157 0.000 1.156 7 Y CA 0.640 58.817 58.100 0.129 0.000 1.182 7 Y CB -0.949 37.562 38.460 0.085 0.000 0.979 7 Y HN 0.192 nan 8.280 nan 0.000 0.521 8 A N 0.161 122.966 122.820 -0.025 0.000 1.877 8 A HA -0.177 4.143 4.320 0.000 0.000 0.216 8 A C 1.986 179.521 177.584 -0.083 0.000 1.186 8 A CA 1.929 53.897 52.037 -0.115 0.000 0.620 8 A CB -0.830 18.163 19.000 -0.011 0.000 0.822 8 A HN 0.517 nan 8.150 nan 0.000 0.443 9 D N -1.027 119.376 120.400 0.005 0.000 2.144 9 D HA -0.125 4.515 4.640 0.000 0.000 0.199 9 D C 1.581 177.914 176.300 0.055 0.000 0.984 9 D CA 1.016 55.031 54.000 0.025 0.000 0.834 9 D CB -0.460 40.373 40.800 0.054 0.000 0.955 9 D HN 0.415 nan 8.370 nan 0.000 0.465 10 F N 1.556 121.450 119.950 -0.092 0.000 2.126 10 F HA -0.154 4.373 4.527 0.001 0.000 0.299 10 F C 2.113 177.837 175.800 -0.126 0.000 1.096 10 F CA 0.870 58.821 58.000 -0.082 0.000 1.255 10 F CB -0.513 38.464 39.000 -0.039 0.000 0.997 10 F HN -0.150 nan 8.300 nan 0.000 0.479 11 I N 0.204 120.584 120.570 -0.318 0.000 2.179 11 I HA -0.265 3.905 4.170 0.000 0.000 0.242 11 I C 2.637 178.591 176.117 -0.271 0.000 1.088 11 I CA 1.420 62.477 61.300 -0.405 0.000 1.357 11 I CB -0.940 36.827 38.000 -0.388 0.000 1.051 11 I HN 0.162 nan 8.210 nan 0.000 0.409 12 A N 0.312 123.027 122.820 -0.174 0.000 2.070 12 A HA -0.210 4.110 4.320 0.000 0.000 0.220 12 A C 2.472 179.996 177.584 -0.099 0.000 1.159 12 A CA 1.907 53.876 52.037 -0.113 0.000 0.656 12 A CB -0.857 18.100 19.000 -0.071 0.000 0.800 12 A HN 0.541 nan 8.150 nan 0.000 0.453 13 S N -1.404 114.233 115.700 -0.106 0.000 2.402 13 S HA 0.216 4.686 4.470 0.000 0.000 0.229 13 S C 1.701 176.240 174.600 -0.102 0.000 1.021 13 S CA 1.460 59.617 58.200 -0.073 0.000 0.974 13 S CB -0.746 62.441 63.200 -0.022 0.000 0.800 13 S HN 1.974 nan 8.310 nan 0.000 0.484 14 G N 1.459 110.156 108.800 -0.171 0.000 2.159 14 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 14 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 14 G C 0.464 175.277 174.900 -0.144 0.000 0.977 14 G CA 0.216 45.227 45.100 -0.149 0.000 0.652 14 G HN 0.578 nan 8.290 nan 0.000 0.531 15 R N 0.546 120.940 120.500 -0.178 0.000 2.935 15 R HA 0.249 4.589 4.340 0.000 0.000 0.354 15 R C 1.687 177.876 176.300 -0.185 0.000 1.206 15 R CA 0.601 56.638 56.100 -0.105 0.000 1.082 15 R CB 0.079 30.379 30.300 -0.000 0.000 1.431 15 R HN 0.449 nan 8.270 nan 0.000 0.582 16 T N -3.728 110.625 114.554 -0.334 0.000 3.060 16 T HA 0.137 4.487 4.350 0.000 0.000 0.249 16 T C 1.058 175.697 174.700 -0.102 0.000 1.079 16 T CA 0.017 61.882 62.100 -0.392 0.000 1.013 16 T CB 0.669 69.192 68.868 -0.576 0.000 0.975 16 T HN 0.221 nan 8.240 nan 0.000 0.518 17 G N 0.780 109.540 108.800 -0.068 0.000 2.606 17 G HA2 0.570 4.530 3.960 0.000 0.000 0.262 17 G HA3 0.570 4.530 3.960 0.000 0.000 0.262 17 G C -0.689 174.219 174.900 0.013 0.000 1.394 17 G CA -1.382 43.707 45.100 -0.019 0.000 1.044 17 G HN 0.345 nan 8.290 nan 0.000 0.553 18 R N -0.003 120.505 120.500 0.014 0.000 2.449 18 R HA 0.231 4.571 4.340 0.000 0.000 0.296 18 R C 0.090 176.401 176.300 0.019 0.000 1.047 18 R CA 0.219 56.332 56.100 0.022 0.000 1.018 18 R CB 0.496 30.806 30.300 0.017 0.000 0.962 18 R HN 0.356 nan 8.270 nan 0.000 0.428 19 R N 2.441 122.958 120.500 0.029 0.000 2.349 19 R HA 0.200 4.540 4.340 0.000 0.000 0.299 19 R C -0.283 176.029 176.300 0.020 0.000 1.027 19 R CA -0.763 55.353 56.100 0.026 0.000 0.958 19 R CB 0.746 31.069 30.300 0.039 0.000 1.047 19 R HN 0.474 nan 8.270 nan 0.000 0.468 20 N N 0.377 119.085 118.700 0.014 0.000 2.463 20 N HA 0.380 5.120 4.740 0.000 0.000 0.270 20 N C -0.434 175.083 175.510 0.012 0.000 1.205 20 N CA -0.208 52.849 53.050 0.011 0.000 0.974 20 N CB 1.170 39.662 38.487 0.008 0.000 1.197 20 N HN 0.685 nan 8.380 nan 0.000 0.504 21 A N 0.000 122.826 122.820 0.011 0.000 0.000 21 A HA 0.000 4.320 4.320 0.000 0.000 0.000 21 A CA 0.000 52.043 52.037 0.010 0.000 0.000 21 A CB 0.000 19.006 19.000 0.009 0.000 0.000 21 A HN 0.000 nan 8.150 nan 0.000 0.000