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 1bb1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIAAIEYEQ AAIKEEIAAI KDKIAAIKEY IAAI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 E N 0.478 120.678 120.200 0.000 0.000 2.072 2 E HA -0.073 4.277 4.350 0.000 0.000 0.191 2 E C 1.654 178.261 176.600 0.012 0.000 0.985 2 E CA 1.495 57.897 56.400 0.003 0.000 0.801 2 E CB -0.129 29.573 29.700 0.003 0.000 0.750 2 E HN 0.693 nan 8.360 nan 0.000 0.452 3 I N 0.704 121.282 120.570 0.013 0.000 2.315 3 I HA -0.216 3.954 4.170 0.000 0.000 0.248 3 I C 2.461 178.595 176.117 0.029 0.000 1.117 3 I CA 0.888 62.199 61.300 0.019 0.000 1.404 3 I CB -0.198 37.811 38.000 0.015 0.000 1.071 3 I HN 0.164 nan 8.210 nan 0.000 0.419 4 A N 0.642 123.479 122.820 0.028 0.000 1.930 4 A HA -0.111 4.210 4.320 0.000 0.000 0.217 4 A C 2.525 180.150 177.584 0.068 0.000 1.175 4 A CA 1.640 53.703 52.037 0.044 0.000 0.627 4 A CB -0.705 18.312 19.000 0.029 0.000 0.815 4 A HN 0.413 nan 8.150 nan 0.000 0.443 5 A N -0.121 122.723 122.820 0.040 0.000 1.933 5 A HA -0.055 4.266 4.320 0.000 0.000 0.218 5 A C 2.079 179.720 177.584 0.095 0.000 1.175 5 A CA 1.493 53.557 52.037 0.045 0.000 0.628 5 A CB -0.546 18.456 19.000 0.004 0.000 0.814 5 A HN 0.487 nan 8.150 nan 0.000 0.444 6 I N -0.503 120.106 120.570 0.066 0.000 2.315 6 I HA -0.224 3.947 4.170 0.000 0.000 0.248 6 I C 2.433 178.592 176.117 0.070 0.000 1.117 6 I CA 1.347 62.683 61.300 0.060 0.000 1.404 6 I CB -0.332 37.690 38.000 0.036 0.000 1.071 6 I HN 0.404 nan 8.210 nan 0.000 0.419 7 E N -0.051 120.193 120.200 0.073 0.000 2.077 7 E HA -0.279 4.071 4.350 0.000 0.000 0.193 7 E C 2.054 178.700 176.600 0.077 0.000 0.989 7 E CA 1.443 57.880 56.400 0.061 0.000 0.800 7 E CB -0.216 29.519 29.700 0.058 0.000 0.746 7 E HN 0.493 nan 8.360 nan 0.000 0.452 8 Y N 1.631 121.931 120.300 -0.000 0.000 2.181 8 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 8 Y C 2.257 178.157 175.900 -0.000 0.000 1.146 8 Y CA 1.874 59.974 58.100 -0.000 0.000 1.164 8 Y CB 0.116 38.576 38.460 -0.000 0.000 0.982 8 Y HN -0.017 nan 8.280 nan 0.000 0.515 9 E N -0.341 119.964 120.200 0.174 0.000 2.106 9 E HA -0.284 4.066 4.350 0.000 0.000 0.192 9 E C 2.244 178.847 176.600 0.005 0.000 0.984 9 E CA 1.137 57.593 56.400 0.094 0.000 0.806 9 E CB -0.138 29.619 29.700 0.096 0.000 0.750 9 E HN 0.621 nan 8.360 nan 0.000 0.458 10 Q N -0.237 119.564 119.800 0.002 0.000 2.170 10 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 10 Q C 1.941 177.911 176.000 -0.051 0.000 0.976 10 Q CA 1.294 57.087 55.803 -0.016 0.000 0.858 10 Q CB -0.095 28.640 28.738 -0.005 0.000 0.907 10 Q HN 0.319 nan 8.270 nan 0.000 0.433 11 A N 0.561 123.324 122.820 -0.095 0.000 1.898 11 A HA -0.094 4.226 4.320 0.000 0.000 0.216 11 A C 2.256 179.753 177.584 -0.145 0.000 1.181 11 A CA 1.533 53.487 52.037 -0.138 0.000 0.620 11 A CB -0.925 17.941 19.000 -0.224 0.000 0.819 11 A HN 0.533 nan 8.150 nan 0.000 0.442 12 A N -0.105 122.613 122.820 -0.169 0.000 1.933 12 A HA -0.064 4.256 4.320 0.000 0.000 0.218 12 A C 2.111 179.657 177.584 -0.062 0.000 1.175 12 A CA 1.480 53.444 52.037 -0.120 0.000 0.628 12 A CB -0.587 18.359 19.000 -0.090 0.000 0.814 12 A HN 0.494 nan 8.150 nan 0.000 0.444 13 I N -0.570 119.973 120.570 -0.046 0.000 2.179 13 I HA -0.281 3.889 4.170 0.000 0.000 0.242 13 I C 2.474 178.574 176.117 -0.029 0.000 1.088 13 I CA 1.674 62.958 61.300 -0.027 0.000 1.357 13 I CB -0.247 37.744 38.000 -0.016 0.000 1.051 13 I HN 0.277 nan 8.210 nan 0.000 0.409 14 K N 0.358 120.736 120.400 -0.036 0.000 2.097 14 K HA -0.237 4.083 4.320 0.000 0.000 0.206 14 K C 2.064 178.644 176.600 -0.034 0.000 1.049 14 K CA 1.456 57.724 56.287 -0.032 0.000 0.933 14 K CB -0.160 32.319 32.500 -0.035 0.000 0.717 14 K HN 0.300 nan 8.250 nan 0.000 0.442 15 E N 1.135 121.307 120.200 -0.045 0.000 2.077 15 E HA -0.245 4.106 4.350 0.000 0.000 0.193 15 E C 1.939 178.521 176.600 -0.030 0.000 0.989 15 E CA 1.254 57.629 56.400 -0.042 0.000 0.800 15 E CB 0.151 29.816 29.700 -0.057 0.000 0.746 15 E HN 0.258 nan 8.360 nan 0.000 0.452 16 E N 0.164 120.347 120.200 -0.028 0.000 2.072 16 E HA -0.171 4.179 4.350 0.000 0.000 0.191 16 E C 2.070 178.661 176.600 -0.015 0.000 0.985 16 E CA 1.157 57.545 56.400 -0.019 0.000 0.801 16 E CB -0.038 29.653 29.700 -0.016 0.000 0.750 16 E HN 0.324 nan 8.360 nan 0.000 0.452 17 I N 0.681 121.241 120.570 -0.015 0.000 2.286 17 I HA -0.284 3.886 4.170 0.000 0.000 0.248 17 I C 2.455 178.566 176.117 -0.011 0.000 1.115 17 I CA 0.973 62.266 61.300 -0.012 0.000 1.392 17 I CB -0.292 37.700 38.000 -0.012 0.000 1.065 17 I HN 0.189 nan 8.210 nan 0.000 0.418 18 A N 0.713 123.524 122.820 -0.014 0.000 1.902 18 A HA -0.177 4.143 4.320 0.000 0.000 0.217 18 A C 2.546 180.124 177.584 -0.010 0.000 1.181 18 A CA 1.873 53.903 52.037 -0.012 0.000 0.623 18 A CB -0.823 18.168 19.000 -0.016 0.000 0.818 18 A HN 0.432 nan 8.150 nan 0.000 0.443 19 A N -0.251 122.562 122.820 -0.012 0.000 1.933 19 A HA -0.067 4.253 4.320 0.000 0.000 0.218 19 A C 2.120 179.700 177.584 -0.008 0.000 1.175 19 A CA 1.493 53.524 52.037 -0.010 0.000 0.628 19 A CB -0.573 18.420 19.000 -0.011 0.000 0.814 19 A HN 0.494 nan 8.150 nan 0.000 0.444 20 I N -0.549 120.017 120.570 -0.008 0.000 2.179 20 I HA -0.276 3.894 4.170 0.000 0.000 0.242 20 I C 2.481 178.596 176.117 -0.003 0.000 1.088 20 I CA 1.586 62.883 61.300 -0.006 0.000 1.357 20 I CB -0.214 37.783 38.000 -0.005 0.000 1.051 20 I HN 0.278 nan 8.210 nan 0.000 0.409 21 K N 0.383 120.781 120.400 -0.003 0.000 2.103 21 K HA -0.213 4.107 4.320 0.000 0.000 0.207 21 K C 1.688 178.288 176.600 0.000 0.000 1.048 21 K CA 1.630 57.916 56.287 -0.001 0.000 0.930 21 K CB -0.184 32.315 32.500 -0.003 0.000 0.716 21 K HN 0.284 nan 8.250 nan 0.000 0.444 22 D N 0.563 120.962 120.400 -0.001 0.000 2.117 22 D HA -0.115 4.526 4.640 0.000 0.000 0.198 22 D C 1.814 178.115 176.300 0.002 0.000 0.982 22 D CA 0.995 54.995 54.000 0.000 0.000 0.828 22 D CB 0.073 40.871 40.800 -0.002 0.000 0.967 22 D HN 0.006 nan 8.370 nan 0.000 0.464 23 K N 0.525 120.924 120.400 -0.001 0.000 2.057 23 K HA -0.021 4.299 4.320 0.000 0.000 0.206 23 K C 2.328 178.931 176.600 0.004 0.000 1.050 23 K CA 0.321 56.606 56.287 -0.002 0.000 0.935 23 K CB -0.369 32.127 32.500 -0.007 0.000 0.715 23 K HN 0.279 nan 8.250 nan 0.000 0.439 24 I N 0.878 121.451 120.570 0.006 0.000 2.226 24 I HA -0.263 3.908 4.170 0.000 0.000 0.245 24 I C 2.395 178.523 176.117 0.019 0.000 1.100 24 I CA 1.084 62.392 61.300 0.012 0.000 1.374 24 I CB -0.327 37.678 38.000 0.009 0.000 1.057 24 I HN 0.048 nan 8.210 nan 0.000 0.413 25 A N 0.675 123.504 122.820 0.015 0.000 1.898 25 A HA -0.121 4.200 4.320 0.000 0.000 0.216 25 A C 2.535 180.135 177.584 0.027 0.000 1.181 25 A CA 1.723 53.771 52.037 0.018 0.000 0.620 25 A CB -0.737 18.271 19.000 0.012 0.000 0.819 25 A HN 0.421 nan 8.150 nan 0.000 0.442 26 A N -0.125 122.710 122.820 0.025 0.000 1.898 26 A HA -0.041 4.280 4.320 0.000 0.000 0.216 26 A C 2.092 179.712 177.584 0.059 0.000 1.181 26 A CA 1.450 53.507 52.037 0.033 0.000 0.620 26 A CB -0.565 18.446 19.000 0.018 0.000 0.819 26 A HN 0.485 nan 8.150 nan 0.000 0.442 27 I N -0.615 119.986 120.570 0.051 0.000 2.394 27 I HA -0.237 3.933 4.170 0.000 0.000 0.251 27 I C 2.348 178.549 176.117 0.139 0.000 1.136 27 I CA 1.303 62.654 61.300 0.086 0.000 1.425 27 I CB -0.202 37.825 38.000 0.046 0.000 1.079 27 I HN 0.286 nan 8.210 nan 0.000 0.425 28 K N 0.540 120.990 120.400 0.083 0.000 2.148 28 K HA -0.155 4.166 4.320 0.000 0.000 0.204 28 K C 1.909 178.544 176.600 0.059 0.000 1.050 28 K CA 1.067 57.393 56.287 0.064 0.000 0.942 28 K CB -0.047 32.474 32.500 0.036 0.000 0.724 28 K HN 0.384 nan 8.250 nan 0.000 0.446 29 E N -0.088 120.153 120.200 0.070 0.000 2.106 29 E HA -0.209 4.142 4.350 0.000 0.000 0.192 29 E C 1.838 178.480 176.600 0.070 0.000 0.984 29 E CA 1.030 57.463 56.400 0.055 0.000 0.806 29 E CB -0.119 29.614 29.700 0.056 0.000 0.750 29 E HN 0.349 nan 8.360 nan 0.000 0.458 30 Y N 1.460 121.760 120.300 -0.001 0.000 2.181 30 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 30 Y C 1.961 177.861 175.900 -0.001 0.000 1.146 30 Y CA 1.313 59.412 58.100 -0.001 0.000 1.164 30 Y CB -0.208 38.251 38.460 -0.001 0.000 0.982 30 Y HN -0.083 nan 8.280 nan 0.000 0.515 31 I N 0.319 120.834 120.570 -0.091 0.000 2.252 31 I HA -0.289 3.881 4.170 0.000 0.000 0.245 31 I C 2.664 178.686 176.117 -0.157 0.000 1.102 31 I CA 1.185 62.385 61.300 -0.168 0.000 1.385 31 I CB -0.696 37.302 38.000 -0.003 0.000 1.064 31 I HN 0.366 nan 8.210 nan 0.000 0.414 32 A N 0.664 123.433 122.820 -0.086 0.000 1.972 32 A HA -0.132 4.189 4.320 0.000 0.000 0.219 32 A C 2.506 180.035 177.584 -0.091 0.000 1.169 32 A CA 1.756 53.753 52.037 -0.066 0.000 0.635 32 A CB -0.655 18.327 19.000 -0.030 0.000 0.810 32 A HN 0.435 nan 8.150 nan 0.000 0.446 33 A N 0.182 122.927 122.820 -0.125 0.000 1.929 33 A HA 0.216 4.536 4.320 0.000 0.000 0.216 33 A C 1.392 178.881 177.584 -0.159 0.000 1.176 33 A CA 0.971 52.935 52.037 -0.121 0.000 0.628 33 A CB -0.724 18.213 19.000 -0.105 0.000 0.816 33 A HN 0.812 nan 8.150 nan 0.000 0.444 34 I N 0.000 120.413 120.570 -0.262 0.000 2.984 34 I HA 0.000 4.170 4.170 0.000 0.000 0.288 34 I CA 0.000 61.160 61.300 -0.233 0.000 1.566 34 I CB 0.000 37.779 38.000 -0.368 0.000 1.214 34 I HN 0.000 nan 8.210 nan 0.000 0.494