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 2c1a_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 0.000 174.754 174.700 0.090 0.000 1.109 5 T CA 0.000 62.151 62.100 0.086 0.000 1.349 5 T CB 0.000 68.946 68.868 0.130 0.000 0.612 6 T N 0.417 115.028 114.554 0.096 0.000 2.746 6 T HA -0.070 4.281 4.350 0.001 0.000 0.267 6 T C 1.422 176.204 174.700 0.136 0.000 1.039 6 T CA 2.048 64.203 62.100 0.092 0.000 1.142 6 T CB -0.696 68.212 68.868 0.068 0.000 0.866 6 T HN 0.645 nan 8.240 nan 0.000 0.444 7 Y N 2.346 122.685 120.300 0.066 0.000 2.128 7 Y HA -0.123 4.427 4.550 -0.000 0.000 0.284 7 Y C 2.492 178.472 175.900 0.133 0.000 1.154 7 Y CA 1.052 59.215 58.100 0.105 0.000 1.149 7 Y CB -0.831 37.670 38.460 0.068 0.000 0.976 7 Y HN 0.170 nan 8.280 nan 0.000 0.505 8 A N 0.207 122.994 122.820 -0.056 0.000 1.902 8 A HA -0.182 4.139 4.320 0.001 0.000 0.217 8 A C 1.954 179.462 177.584 -0.126 0.000 1.181 8 A CA 1.925 53.868 52.037 -0.157 0.000 0.623 8 A CB -0.846 18.158 19.000 0.007 0.000 0.818 8 A HN 0.576 nan 8.150 nan 0.000 0.443 9 D N -1.114 119.270 120.400 -0.027 0.000 2.144 9 D HA -0.125 4.515 4.640 0.001 0.000 0.199 9 D C 1.594 177.899 176.300 0.008 0.000 0.984 9 D CA 1.163 55.161 54.000 -0.003 0.000 0.834 9 D CB -0.409 40.412 40.800 0.034 0.000 0.955 9 D HN 0.461 nan 8.370 nan 0.000 0.465 10 F N 1.692 121.564 119.950 -0.130 0.000 2.102 10 F HA -0.155 4.372 4.527 0.000 0.000 0.298 10 F C 2.072 177.776 175.800 -0.161 0.000 1.105 10 F CA 0.925 58.853 58.000 -0.119 0.000 1.239 10 F CB -0.212 38.731 39.000 -0.095 0.000 0.991 10 F HN -0.172 nan 8.300 nan 0.000 0.474 11 I N 0.750 121.104 120.570 -0.359 0.000 2.361 11 I HA -0.212 3.958 4.170 0.001 0.000 0.251 11 I C 2.500 178.421 176.117 -0.327 0.000 1.133 11 I CA 1.433 62.465 61.300 -0.448 0.000 1.413 11 I CB -2.140 35.561 38.000 -0.498 0.000 1.073 11 I HN 0.270 nan 8.210 nan 0.000 0.424 12 A N 0.392 123.069 122.820 -0.238 0.000 2.208 12 A HA 0.030 4.350 4.320 0.001 0.000 0.209 12 A C 1.501 178.990 177.584 -0.159 0.000 1.161 12 A CA 0.452 52.392 52.037 -0.163 0.000 0.782 12 A CB -0.398 18.538 19.000 -0.105 0.000 0.816 12 A HN 0.500 nan 8.150 nan 0.000 0.477 13 S N -1.193 114.380 115.700 -0.212 0.000 2.624 13 S HA 0.418 4.889 4.470 0.001 0.000 0.263 13 S C 1.135 175.622 174.600 -0.188 0.000 1.287 13 S CA 0.072 58.170 58.200 -0.171 0.000 0.990 13 S CB 1.166 64.277 63.200 -0.148 0.000 0.950 13 S HN 0.519 nan 8.310 nan 0.000 0.561 14 G N -0.264 108.463 108.800 -0.121 0.000 3.026 14 G HA2 0.139 4.100 3.960 0.001 0.000 0.208 14 G HA3 0.139 4.100 3.960 0.001 0.000 0.208 14 G C 0.681 175.521 174.900 -0.100 0.000 1.169 14 G CA -0.481 44.558 45.100 -0.101 0.000 0.788 14 G HN 0.706 nan 8.290 nan 0.000 0.533 15 R N 0.271 120.691 120.500 -0.134 0.000 2.776 15 R HA 0.142 4.483 4.340 0.001 0.000 0.391 15 R C 1.359 177.576 176.300 -0.137 0.000 1.116 15 R CA 0.376 56.431 56.100 -0.074 0.000 1.056 15 R CB 0.343 30.655 30.300 0.020 0.000 1.369 15 R HN 0.261 nan 8.270 nan 0.000 0.590 16 T N -3.746 110.631 114.554 -0.295 0.000 3.044 16 T HA 0.134 4.485 4.350 0.001 0.000 0.250 16 T C 1.100 175.753 174.700 -0.079 0.000 1.081 16 T CA 0.093 61.992 62.100 -0.334 0.000 1.040 16 T CB 0.605 69.131 68.868 -0.571 0.000 0.962 16 T HN 0.216 nan 8.240 nan 0.000 0.506 17 G N 0.872 109.637 108.800 -0.060 0.000 2.543 17 G HA2 0.506 4.467 3.960 0.001 0.000 0.290 17 G HA3 0.506 4.467 3.960 0.001 0.000 0.290 17 G C -0.506 174.405 174.900 0.017 0.000 1.310 17 G CA -1.232 43.860 45.100 -0.014 0.000 1.025 17 G HN 0.405 nan 8.290 nan 0.000 0.502 18 R N -0.209 120.302 120.500 0.019 0.000 2.538 18 R HA 0.107 4.447 4.340 0.001 0.000 0.282 18 R C -0.000 176.316 176.300 0.026 0.000 1.009 18 R CA 0.472 56.587 56.100 0.026 0.000 1.063 18 R CB 0.409 30.720 30.300 0.020 0.000 0.945 18 R HN 0.356 nan 8.270 nan 0.000 0.414 19 R N 2.355 122.876 120.500 0.035 0.000 2.294 19 R HA 0.145 4.486 4.340 0.001 0.000 0.319 19 R C -0.302 176.016 176.300 0.031 0.000 0.984 19 R CA -0.473 55.648 56.100 0.035 0.000 0.861 19 R CB 1.128 31.456 30.300 0.046 0.000 1.104 19 R HN 0.617 nan 8.270 nan 0.000 0.451 20 N N 1.187 119.905 118.700 0.029 0.000 2.513 20 N HA 0.125 4.866 4.740 0.001 0.000 0.268 20 N C -0.223 175.311 175.510 0.041 0.000 1.180 20 N CA -0.386 52.684 53.050 0.033 0.000 0.948 20 N CB 0.993 39.500 38.487 0.033 0.000 1.083 20 N HN 0.568 nan 8.380 nan 0.000 0.455 21 A N 2.047 124.894 122.820 0.043 0.000 2.520 21 A HA 0.280 4.600 4.320 0.001 0.000 0.235 21 A C 0.172 177.814 177.584 0.096 0.000 1.065 21 A CA 0.027 52.097 52.037 0.055 0.000 0.764 21 A CB -0.225 18.797 19.000 0.037 0.000 1.002 21 A HN 0.696 nan 8.150 nan 0.000 0.502 22 I N -0.867 119.769 120.570 0.110 0.000 2.957 22 I HA 0.869 5.039 4.170 0.001 0.000 0.310 22 I C -0.081 176.176 176.117 0.233 0.000 1.063 22 I CA -0.609 60.773 61.300 0.137 0.000 1.033 22 I CB 2.153 40.185 38.000 0.054 0.000 1.230 22 I HN 0.878 nan 8.210 nan 0.000 0.447 23 H N -0.150 118.922 119.070 0.004 0.000 2.902 23 H HA 0.502 5.059 4.556 0.002 0.000 0.297 23 H C -1.565 173.765 175.328 0.003 0.000 1.406 23 H CA -0.762 55.288 56.048 0.004 0.000 1.134 23 H CB 0.420 30.183 29.762 0.003 0.000 1.833 23 H HN 0.745 nan 8.280 nan 0.000 0.527 24 D N 0.000 120.367 120.400 -0.055 0.000 0.000 24 D HA 0.000 4.641 4.640 0.001 0.000 0.000 24 D CA 0.000 53.945 54.000 -0.092 0.000 0.000 24 D CB 0.000 40.798 40.800 -0.003 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000