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 1q8t_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 0.000 174.756 174.700 0.094 0.000 1.109 5 T CA 0.000 62.148 62.100 0.080 0.000 1.349 5 T CB 0.000 68.933 68.868 0.109 0.000 0.612 6 T N 0.569 115.182 114.554 0.099 0.000 2.759 6 T HA -0.080 4.272 4.350 0.004 0.000 0.269 6 T C 1.341 176.136 174.700 0.160 0.000 1.042 6 T CA 1.964 64.126 62.100 0.104 0.000 1.140 6 T CB -0.702 68.214 68.868 0.079 0.000 0.864 6 T HN 0.631 nan 8.240 nan 0.000 0.455 7 Y N 1.792 122.135 120.300 0.073 0.000 2.128 7 Y HA -0.117 4.434 4.550 0.002 0.000 0.284 7 Y C 2.577 178.560 175.900 0.138 0.000 1.154 7 Y CA 1.183 59.353 58.100 0.118 0.000 1.149 7 Y CB -0.426 38.081 38.460 0.077 0.000 0.976 7 Y HN 0.202 nan 8.280 nan 0.000 0.505 8 A N 0.020 122.885 122.820 0.075 0.000 1.933 8 A HA -0.195 4.127 4.320 0.004 0.000 0.218 8 A C 1.856 179.410 177.584 -0.050 0.000 1.175 8 A CA 1.935 53.960 52.037 -0.020 0.000 0.628 8 A CB -0.756 18.271 19.000 0.046 0.000 0.814 8 A HN 0.541 nan 8.150 nan 0.000 0.444 9 D N -1.030 119.377 120.400 0.011 0.000 2.117 9 D HA -0.134 4.508 4.640 0.004 0.000 0.197 9 D C 1.599 177.910 176.300 0.017 0.000 0.987 9 D CA 1.252 55.262 54.000 0.015 0.000 0.829 9 D CB -0.453 40.376 40.800 0.048 0.000 0.961 9 D HN 0.466 nan 8.370 nan 0.000 0.460 10 F N 1.574 121.448 119.950 -0.126 0.000 2.102 10 F HA -0.149 4.379 4.527 0.003 0.000 0.298 10 F C 2.064 177.749 175.800 -0.191 0.000 1.105 10 F CA 0.937 58.850 58.000 -0.143 0.000 1.239 10 F CB -0.204 38.711 39.000 -0.142 0.000 0.991 10 F HN -0.162 nan 8.300 nan 0.000 0.474 11 I N 0.700 121.006 120.570 -0.439 0.000 2.454 11 I HA -0.204 3.968 4.170 0.004 0.000 0.254 11 I C 2.385 178.295 176.117 -0.344 0.000 1.156 11 I CA 1.426 62.423 61.300 -0.505 0.000 1.433 11 I CB -2.002 35.723 38.000 -0.458 0.000 1.082 11 I HN 0.289 nan 8.210 nan 0.000 0.432 12 A N 0.148 122.822 122.820 -0.243 0.000 2.275 12 A HA 0.072 4.394 4.320 0.004 0.000 0.212 12 A C 1.437 178.925 177.584 -0.160 0.000 1.201 12 A CA 0.344 52.284 52.037 -0.162 0.000 0.843 12 A CB -0.286 18.655 19.000 -0.098 0.000 0.873 12 A HN 0.467 nan 8.150 nan 0.000 0.492 13 S N -1.288 114.279 115.700 -0.222 0.000 2.655 13 S HA 0.450 4.922 4.470 0.004 0.000 0.265 13 S C 1.160 175.652 174.600 -0.180 0.000 1.240 13 S CA 0.127 58.224 58.200 -0.171 0.000 0.986 13 S CB 1.163 64.273 63.200 -0.150 0.000 0.985 13 S HN 0.496 nan 8.310 nan 0.000 0.562 14 G N -0.199 108.532 108.800 -0.114 0.000 2.920 14 G HA2 0.130 4.092 3.960 0.004 0.000 0.208 14 G HA3 0.130 4.092 3.960 0.004 0.000 0.208 14 G C 0.694 175.537 174.900 -0.095 0.000 1.159 14 G CA -0.441 44.603 45.100 -0.094 0.000 0.784 14 G HN 0.668 nan 8.290 nan 0.000 0.535 15 R N 0.770 121.196 120.500 -0.124 0.000 2.816 15 R HA 0.121 4.463 4.340 0.004 0.000 0.382 15 R C 1.076 177.310 176.300 -0.110 0.000 1.140 15 R CA 0.394 56.456 56.100 -0.063 0.000 1.050 15 R CB -0.115 30.209 30.300 0.039 0.000 1.396 15 R HN 0.283 nan 8.270 nan 0.000 0.583 16 T N -3.459 110.940 114.554 -0.259 0.000 3.044 16 T HA 0.114 4.467 4.350 0.004 0.000 0.250 16 T C 1.117 175.773 174.700 -0.073 0.000 1.081 16 T CA 0.157 62.087 62.100 -0.284 0.000 1.040 16 T CB 0.566 69.147 68.868 -0.477 0.000 0.962 16 T HN 0.222 nan 8.240 nan 0.000 0.506 17 G N 0.950 109.716 108.800 -0.056 0.000 2.563 17 G HA2 0.488 4.451 3.960 0.004 0.000 0.283 17 G HA3 0.488 4.451 3.960 0.004 0.000 0.283 17 G C -0.417 174.490 174.900 0.013 0.000 1.309 17 G CA -1.190 43.899 45.100 -0.018 0.000 1.022 17 G HN 0.371 nan 8.290 nan 0.000 0.501 18 R N -0.185 120.323 120.500 0.013 0.000 2.570 18 R HA 0.123 4.465 4.340 0.004 0.000 0.277 18 R C -0.129 176.182 176.300 0.017 0.000 1.039 18 R CA 0.373 56.485 56.100 0.020 0.000 1.065 18 R CB 0.539 30.849 30.300 0.016 0.000 0.964 18 R HN 0.363 nan 8.270 nan 0.000 0.428 19 R N 2.352 122.864 120.500 0.021 0.000 2.255 19 R HA 0.187 4.530 4.340 0.004 0.000 0.326 19 R C -0.320 175.982 176.300 0.003 0.000 0.986 19 R CA -0.746 55.363 56.100 0.014 0.000 0.847 19 R CB 0.882 31.195 30.300 0.023 0.000 1.111 19 R HN 0.476 nan 8.270 nan 0.000 0.452 20 N N 1.476 120.173 118.700 -0.004 0.000 2.492 20 N HA 0.065 4.808 4.740 0.004 0.000 0.260 20 N C -0.125 175.352 175.510 -0.056 0.000 1.215 20 N CA 0.126 53.166 53.050 -0.016 0.000 0.923 20 N CB 0.992 39.474 38.487 -0.009 0.000 1.092 20 N HN 0.624 nan 8.380 nan 0.000 0.448 21 A N 1.781 124.550 122.820 -0.086 0.000 2.386 21 A HA 0.399 4.721 4.320 0.004 0.000 0.248 21 A C 0.553 177.919 177.584 -0.364 0.000 1.082 21 A CA -0.413 51.522 52.037 -0.170 0.000 0.789 21 A CB -0.142 18.778 19.000 -0.134 0.000 1.025 21 A HN 0.719 nan 8.150 nan 0.000 0.490 22 I N -1.520 118.848 120.570 -0.337 0.000 2.498 22 I HA 0.535 4.708 4.170 0.004 0.000 0.301 22 I C 0.332 176.166 176.117 -0.472 0.000 0.984 22 I CA -0.586 60.485 61.300 -0.382 0.000 1.204 22 I CB 1.250 39.159 38.000 -0.152 0.000 1.362 22 I HN 0.694 nan 8.210 nan 0.000 0.471 23 H N 1.881 120.954 119.070 0.004 0.000 3.058 23 H HA 0.219 4.776 4.556 0.002 0.000 0.258 23 H C -0.561 174.768 175.328 0.003 0.000 1.015 23 H CA -0.258 55.792 56.048 0.003 0.000 1.210 23 H CB 0.211 29.975 29.762 0.003 0.000 1.481 23 H HN 0.747 nan 8.280 nan 0.000 0.492 24 D N 0.000 120.455 120.400 0.092 0.000 0.000 24 D HA 0.000 4.642 4.640 0.004 0.000 0.000 24 D CA 0.000 54.038 54.000 0.064 0.000 0.000 24 D CB 0.000 40.836 40.800 0.060 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000