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 1xh5_1_B 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 0.000 174.757 174.700 0.094 0.000 1.109 5 T CA 0.000 62.152 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 0.548 115.161 114.554 0.099 0.000 2.746 6 T HA -0.075 4.277 4.350 0.003 0.000 0.267 6 T C 1.416 176.201 174.700 0.142 0.000 1.039 6 T CA 1.987 64.144 62.100 0.096 0.000 1.142 6 T CB -0.695 68.215 68.868 0.071 0.000 0.866 6 T HN 0.653 nan 8.240 nan 0.000 0.444 7 Y N 2.430 122.772 120.300 0.068 0.000 2.081 7 Y HA -0.162 4.389 4.550 0.001 0.000 0.280 7 Y C 2.552 178.534 175.900 0.137 0.000 1.163 7 Y CA 1.187 59.352 58.100 0.109 0.000 1.135 7 Y CB -0.858 37.642 38.460 0.068 0.000 0.970 7 Y HN 0.175 nan 8.280 nan 0.000 0.498 8 A N 0.179 122.979 122.820 -0.033 0.000 1.940 8 A HA -0.203 4.118 4.320 0.003 0.000 0.219 8 A C 1.939 179.459 177.584 -0.107 0.000 1.176 8 A CA 2.006 53.970 52.037 -0.123 0.000 0.631 8 A CB -0.863 18.150 19.000 0.022 0.000 0.814 8 A HN 0.602 nan 8.150 nan 0.000 0.446 9 D N -1.207 119.181 120.400 -0.021 0.000 2.144 9 D HA -0.118 4.524 4.640 0.003 0.000 0.199 9 D C 1.592 177.894 176.300 0.003 0.000 0.984 9 D CA 1.169 55.167 54.000 -0.002 0.000 0.834 9 D CB -0.399 40.423 40.800 0.036 0.000 0.955 9 D HN 0.481 nan 8.370 nan 0.000 0.465 10 F N 1.653 121.525 119.950 -0.131 0.000 2.084 10 F HA -0.145 4.383 4.527 0.002 0.000 0.296 10 F C 2.076 177.773 175.800 -0.172 0.000 1.111 10 F CA 0.893 58.815 58.000 -0.129 0.000 1.224 10 F CB -0.200 38.736 39.000 -0.106 0.000 0.991 10 F HN -0.185 nan 8.300 nan 0.000 0.471 11 I N 0.914 121.245 120.570 -0.399 0.000 2.335 11 I HA -0.243 3.929 4.170 0.003 0.000 0.251 11 I C 2.548 178.465 176.117 -0.335 0.000 1.129 11 I CA 1.490 62.514 61.300 -0.460 0.000 1.402 11 I CB -2.201 35.517 38.000 -0.469 0.000 1.069 11 I HN 0.278 nan 8.210 nan 0.000 0.424 12 A N 0.385 123.058 122.820 -0.244 0.000 2.169 12 A HA 0.010 4.332 4.320 0.003 0.000 0.212 12 A C 1.537 179.023 177.584 -0.162 0.000 1.153 12 A CA 0.551 52.489 52.037 -0.165 0.000 0.756 12 A CB -0.430 18.506 19.000 -0.107 0.000 0.813 12 A HN 0.511 nan 8.150 nan 0.000 0.471 13 S N -1.040 114.531 115.700 -0.215 0.000 2.608 13 S HA 0.406 4.878 4.470 0.003 0.000 0.261 13 S C 1.081 175.565 174.600 -0.194 0.000 1.314 13 S CA 0.086 58.179 58.200 -0.178 0.000 0.992 13 S CB 1.169 64.273 63.200 -0.160 0.000 0.935 13 S HN 0.551 nan 8.310 nan 0.000 0.564 14 G N 0.019 108.743 108.800 -0.127 0.000 3.181 14 G HA2 0.134 4.095 3.960 0.003 0.000 0.219 14 G HA3 0.134 4.095 3.960 0.003 0.000 0.219 14 G C 0.783 175.617 174.900 -0.110 0.000 1.182 14 G CA -0.478 44.557 45.100 -0.109 0.000 0.791 14 G HN 0.630 nan 8.290 nan 0.000 0.537 15 R N 0.388 120.798 120.500 -0.150 0.000 2.652 15 R HA 0.092 4.433 4.340 0.003 0.000 0.372 15 R C 1.510 177.734 176.300 -0.127 0.000 1.104 15 R CA 0.576 56.630 56.100 -0.077 0.000 1.072 15 R CB 0.345 30.665 30.300 0.034 0.000 1.367 15 R HN 0.378 nan 8.270 nan 0.000 0.577 16 T N -3.846 110.532 114.554 -0.293 0.000 3.022 16 T HA 0.140 4.492 4.350 0.003 0.000 0.250 16 T C 1.103 175.757 174.700 -0.076 0.000 1.060 16 T CA 0.087 61.998 62.100 -0.315 0.000 1.013 16 T CB 0.631 69.154 68.868 -0.575 0.000 0.982 16 T HN 0.137 nan 8.240 nan 0.000 0.508 17 G N 0.848 109.609 108.800 -0.064 0.000 2.563 17 G HA2 0.466 4.427 3.960 0.003 0.000 0.283 17 G HA3 0.466 4.427 3.960 0.003 0.000 0.283 17 G C -0.526 174.380 174.900 0.009 0.000 1.309 17 G CA -1.145 43.942 45.100 -0.022 0.000 1.022 17 G HN 0.410 nan 8.290 nan 0.000 0.501 18 R N -0.016 120.490 120.500 0.011 0.000 2.458 18 R HA 0.109 4.450 4.340 0.003 0.000 0.303 18 R C 0.145 176.454 176.300 0.014 0.000 1.013 18 R CA 0.314 56.425 56.100 0.018 0.000 1.026 18 R CB 0.304 30.612 30.300 0.014 0.000 0.948 18 R HN 0.367 nan 8.270 nan 0.000 0.417 19 R N 2.562 123.075 120.500 0.021 0.000 2.297 19 R HA 0.198 4.539 4.340 0.003 0.000 0.308 19 R C -0.234 176.070 176.300 0.006 0.000 1.029 19 R CA -0.686 55.423 56.100 0.014 0.000 0.929 19 R CB 0.906 31.221 30.300 0.024 0.000 1.046 19 R HN 0.514 nan 8.270 nan 0.000 0.461 20 N N 1.179 119.876 118.700 -0.005 0.000 2.529 20 N HA 0.178 4.920 4.740 0.003 0.000 0.278 20 N C -0.259 175.236 175.510 -0.026 0.000 1.146 20 N CA -0.130 52.913 53.050 -0.011 0.000 0.980 20 N CB 1.529 40.005 38.487 -0.018 0.000 1.124 20 N HN 0.605 nan 8.380 nan 0.000 0.458 21 A N 1.741 124.550 122.820 -0.018 0.000 2.386 21 A HA 0.324 4.645 4.320 0.003 0.000 0.246 21 A C 0.768 178.305 177.584 -0.078 0.000 1.089 21 A CA -0.474 51.547 52.037 -0.027 0.000 0.790 21 A CB -0.047 18.951 19.000 -0.003 0.000 1.042 21 A HN 0.756 nan 8.150 nan 0.000 0.497 22 I N -0.448 120.067 120.570 -0.091 0.000 2.713 22 I HA 0.617 4.789 4.170 0.003 0.000 0.300 22 I C 0.156 176.199 176.117 -0.124 0.000 1.009 22 I CA -0.595 60.596 61.300 -0.181 0.000 1.305 22 I CB 0.956 38.888 38.000 -0.114 0.000 1.430 22 I HN 0.877 nan 8.210 nan 0.000 0.546 23 H N 1.556 120.628 119.070 0.004 0.000 2.949 23 H HA 0.658 5.215 4.556 0.002 0.000 0.356 23 H C -1.873 173.456 175.328 0.003 0.000 1.212 23 H CA -0.964 55.086 56.048 0.003 0.000 1.136 23 H CB 1.657 31.421 29.762 0.003 0.000 1.869 23 H HN 0.793 nan 8.280 nan 0.000 0.556 24 D N 0.000 120.536 120.400 0.226 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.088 54.000 0.146 0.000 0.000 24 D CB 0.000 40.843 40.800 0.072 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000