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 1fmo_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 0.000 174.766 174.700 0.109 0.000 1.109 5 T CA 0.000 62.159 62.100 0.099 0.000 1.349 5 T CB 0.000 68.954 68.868 0.144 0.000 0.612 6 T N 1.128 115.749 114.554 0.112 0.000 2.833 6 T HA -0.066 4.285 4.350 0.002 0.000 0.269 6 T C 1.359 176.152 174.700 0.156 0.000 1.054 6 T CA 1.975 64.139 62.100 0.107 0.000 1.135 6 T CB -0.629 68.289 68.868 0.085 0.000 0.869 6 T HN 0.684 nan 8.240 nan 0.000 0.466 7 Y N 2.049 122.400 120.300 0.084 0.000 2.242 7 Y HA 0.055 4.605 4.550 0.001 0.000 0.291 7 Y C 2.453 178.434 175.900 0.136 0.000 1.137 7 Y CA 0.781 58.959 58.100 0.131 0.000 1.181 7 Y CB -0.617 37.896 38.460 0.089 0.000 0.989 7 Y HN 0.163 nan 8.280 nan 0.000 0.527 8 A N 0.291 123.161 122.820 0.084 0.000 1.933 8 A HA -0.186 4.136 4.320 0.002 0.000 0.218 8 A C 1.899 179.434 177.584 -0.081 0.000 1.175 8 A CA 1.987 54.007 52.037 -0.029 0.000 0.628 8 A CB -0.784 18.261 19.000 0.075 0.000 0.814 8 A HN 0.559 nan 8.150 nan 0.000 0.444 9 D N -1.321 119.077 120.400 -0.005 0.000 2.178 9 D HA -0.090 4.551 4.640 0.002 0.000 0.202 9 D C 1.567 177.872 176.300 0.009 0.000 0.974 9 D CA 0.984 54.989 54.000 0.008 0.000 0.841 9 D CB -0.339 40.487 40.800 0.043 0.000 0.953 9 D HN 0.459 nan 8.370 nan 0.000 0.478 10 F N 1.662 121.525 119.950 -0.146 0.000 2.146 10 F HA -0.115 4.413 4.527 0.001 0.000 0.298 10 F C 2.019 177.703 175.800 -0.192 0.000 1.096 10 F CA 0.814 58.725 58.000 -0.149 0.000 1.275 10 F CB -0.166 38.759 39.000 -0.125 0.000 1.008 10 F HN -0.172 nan 8.300 nan 0.000 0.480 11 I N 0.625 120.893 120.570 -0.503 0.000 2.454 11 I HA -0.207 3.964 4.170 0.002 0.000 0.254 11 I C 2.514 178.422 176.117 -0.347 0.000 1.156 11 I CA 1.398 62.382 61.300 -0.526 0.000 1.433 11 I CB -2.064 35.635 38.000 -0.501 0.000 1.082 11 I HN 0.263 nan 8.210 nan 0.000 0.432 12 A N 0.540 123.211 122.820 -0.249 0.000 2.072 12 A HA -0.003 4.318 4.320 0.002 0.000 0.216 12 A C 1.569 179.060 177.584 -0.156 0.000 1.156 12 A CA 0.545 52.485 52.037 -0.162 0.000 0.701 12 A CB -0.414 18.523 19.000 -0.105 0.000 0.816 12 A HN 0.500 nan 8.150 nan 0.000 0.458 13 S N -0.722 114.860 115.700 -0.197 0.000 2.572 13 S HA 0.315 4.786 4.470 0.002 0.000 0.267 13 S C 1.236 175.738 174.600 -0.162 0.000 1.361 13 S CA 0.132 58.240 58.200 -0.153 0.000 1.009 13 S CB 1.005 64.119 63.200 -0.143 0.000 0.888 13 S HN 0.588 nan 8.310 nan 0.000 0.553 14 G N 0.713 109.457 108.800 -0.093 0.000 2.712 14 G HA2 0.054 4.015 3.960 0.002 0.000 0.212 14 G HA3 0.054 4.015 3.960 0.002 0.000 0.212 14 G C 0.788 175.643 174.900 -0.075 0.000 1.142 14 G CA -0.428 44.626 45.100 -0.078 0.000 0.789 14 G HN 0.801 nan 8.290 nan 0.000 0.535 15 R N 1.241 121.701 120.500 -0.067 0.000 3.472 15 R HA 0.215 4.556 4.340 0.002 0.000 0.322 15 R C 0.707 176.986 176.300 -0.035 0.000 1.330 15 R CA 0.313 56.404 56.100 -0.015 0.000 1.387 15 R CB -0.287 30.049 30.300 0.058 0.000 1.446 15 R HN 0.200 nan 8.270 nan 0.000 0.628 16 T N -3.561 110.880 114.554 -0.188 0.000 3.014 16 T HA 0.125 4.477 4.350 0.002 0.000 0.250 16 T C 1.167 175.830 174.700 -0.062 0.000 1.060 16 T CA 0.192 62.130 62.100 -0.271 0.000 1.040 16 T CB 0.565 69.121 68.868 -0.518 0.000 0.971 16 T HN 0.325 nan 8.240 nan 0.000 0.497 17 G N 1.050 109.823 108.800 -0.044 0.000 2.535 17 G HA2 0.468 4.429 3.960 0.002 0.000 0.282 17 G HA3 0.468 4.429 3.960 0.002 0.000 0.282 17 G C -0.451 174.464 174.900 0.025 0.000 1.350 17 G CA -1.215 43.880 45.100 -0.009 0.000 1.039 17 G HN 0.359 nan 8.290 nan 0.000 0.509 18 R N -0.014 120.498 120.500 0.020 0.000 2.480 18 R HA 0.066 4.407 4.340 0.002 0.000 0.303 18 R C -0.086 176.229 176.300 0.026 0.000 0.985 18 R CA 0.385 56.500 56.100 0.025 0.000 1.051 18 R CB 0.388 30.698 30.300 0.016 0.000 0.935 18 R HN 0.328 nan 8.270 nan 0.000 0.410 19 R N 2.727 123.248 120.500 0.034 0.000 2.196 19 R HA 0.131 4.472 4.340 0.002 0.000 0.340 19 R C -0.053 176.262 176.300 0.025 0.000 1.043 19 R CA -0.443 55.677 56.100 0.034 0.000 0.883 19 R CB 0.550 30.877 30.300 0.045 0.000 1.078 19 R HN 0.482 nan 8.270 nan 0.000 0.462 20 N N 1.371 120.084 118.700 0.021 0.000 2.508 20 N HA 0.108 4.850 4.740 0.002 0.000 0.264 20 N C -0.293 175.233 175.510 0.025 0.000 1.216 20 N CA 0.108 53.168 53.050 0.016 0.000 0.943 20 N CB 1.257 39.751 38.487 0.012 0.000 1.113 20 N HN 0.562 nan 8.380 nan 0.000 0.447 21 A N 1.727 124.559 122.820 0.020 0.000 2.302 21 A HA 0.490 4.811 4.320 0.002 0.000 0.285 21 A C 0.298 177.920 177.584 0.063 0.000 1.105 21 A CA -0.580 51.477 52.037 0.033 0.000 0.816 21 A CB 0.032 19.044 19.000 0.021 0.000 1.067 21 A HN 0.692 nan 8.150 nan 0.000 0.489 22 I N -0.304 120.317 120.570 0.086 0.000 2.336 22 I HA 0.437 4.608 4.170 0.002 0.000 0.292 22 I C 0.807 177.035 176.117 0.186 0.000 0.991 22 I CA -0.625 60.767 61.300 0.153 0.000 1.227 22 I CB 0.935 38.989 38.000 0.089 0.000 1.366 22 I HN 0.919 nan 8.210 nan 0.000 0.466 23 H N 3.495 122.567 119.070 0.004 0.000 2.260 23 H HA 0.199 4.757 4.556 0.002 0.000 0.304 23 H C -0.272 175.058 175.328 0.003 0.000 1.059 23 H CA 0.234 56.284 56.048 0.003 0.000 1.305 23 H CB -0.053 29.711 29.762 0.003 0.000 1.388 23 H HN 0.595 nan 8.280 nan 0.000 0.496 24 D N 0.000 120.273 120.400 -0.212 0.000 0.000 24 D HA 0.000 4.641 4.640 0.002 0.000 0.000 24 D CA 0.000 53.890 54.000 -0.184 0.000 0.000 24 D CB 0.000 40.680 40.800 -0.199 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000