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 3e8c_1_J DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIH 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 0.000 174.750 174.700 0.084 0.000 1.109 5 T CA 0.000 62.140 62.100 0.066 0.000 1.349 5 T CB 0.000 68.916 68.868 0.080 0.000 0.612 6 T N 0.617 115.226 114.554 0.092 0.000 3.014 6 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 6 T C 1.360 176.137 174.700 0.128 0.000 1.078 6 T CA 1.598 63.751 62.100 0.088 0.000 1.135 6 T CB -0.483 68.422 68.868 0.060 0.000 0.895 6 T HN 0.549 nan 8.240 nan 0.000 0.480 7 Y N 1.221 121.560 120.300 0.064 0.000 2.286 7 Y HA 0.243 4.793 4.550 -0.000 0.000 0.293 7 Y C 2.488 178.473 175.900 0.141 0.000 1.124 7 Y CA 0.980 59.146 58.100 0.110 0.000 1.178 7 Y CB -0.421 38.082 38.460 0.072 0.000 1.010 7 Y HN 0.271 nan 8.280 nan 0.000 0.536 8 A N -0.050 122.915 122.820 0.241 0.000 1.933 8 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 8 A C 1.815 179.437 177.584 0.063 0.000 1.175 8 A CA 1.976 54.100 52.037 0.145 0.000 0.628 8 A CB -0.672 18.396 19.000 0.114 0.000 0.814 8 A HN 0.484 nan 8.150 nan 0.000 0.444 9 D N -1.082 119.358 120.400 0.066 0.000 2.144 9 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 9 D C 1.554 177.873 176.300 0.033 0.000 0.978 9 D CA 1.065 55.090 54.000 0.042 0.000 0.833 9 D CB -0.440 40.391 40.800 0.052 0.000 0.961 9 D HN 0.464 nan 8.370 nan 0.000 0.470 10 F N 1.543 121.408 119.950 -0.141 0.000 2.171 10 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 10 F C 1.944 177.622 175.800 -0.202 0.000 1.090 10 F CA 0.865 58.740 58.000 -0.209 0.000 1.293 10 F CB -0.059 38.725 39.000 -0.361 0.000 1.013 10 F HN -0.163 nan 8.300 nan 0.000 0.486 11 I N 0.734 121.131 120.570 -0.288 0.000 2.252 11 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 11 I C 2.750 178.743 176.117 -0.206 0.000 1.102 11 I CA 1.289 62.422 61.300 -0.280 0.000 1.385 11 I CB -2.303 35.649 38.000 -0.081 0.000 1.064 11 I HN 0.206 nan 8.210 nan 0.000 0.414 12 A N 0.768 123.515 122.820 -0.122 0.000 1.933 12 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 12 A C 1.598 179.119 177.584 -0.105 0.000 1.175 12 A CA 1.177 53.164 52.037 -0.083 0.000 0.628 12 A CB -0.801 18.176 19.000 -0.038 0.000 0.814 12 A HN 0.536 nan 8.150 nan 0.000 0.444 13 S N -0.140 115.476 115.700 -0.140 0.000 2.505 13 S HA 0.420 4.890 4.470 -0.000 0.000 0.276 13 S C 0.867 175.339 174.600 -0.215 0.000 1.274 13 S CA -0.060 58.055 58.200 -0.142 0.000 1.053 13 S CB 1.221 64.356 63.200 -0.110 0.000 0.919 13 S HN 0.669 nan 8.310 nan 0.000 0.490 14 G N 2.773 111.483 108.800 -0.151 0.000 3.262 14 G HA2 0.073 4.033 3.960 -0.000 0.000 0.222 14 G HA3 0.073 4.033 3.960 -0.000 0.000 0.222 14 G C 0.679 175.480 174.900 -0.165 0.000 1.269 14 G CA -0.570 44.439 45.100 -0.152 0.000 1.032 14 G HN 0.790 nan 8.290 nan 0.000 0.502 15 R N 0.251 120.614 120.500 -0.228 0.000 2.791 15 R HA 0.100 4.440 4.340 -0.000 0.000 0.357 15 R C 1.373 177.508 176.300 -0.274 0.000 1.173 15 R CA 0.373 56.369 56.100 -0.172 0.000 1.060 15 R CB 0.178 30.434 30.300 -0.073 0.000 1.406 15 R HN 0.334 nan 8.270 nan 0.000 0.580 16 T N -3.415 110.897 114.554 -0.404 0.000 3.057 16 T HA 0.092 4.442 4.350 -0.000 0.000 0.254 16 T C 1.210 175.853 174.700 -0.095 0.000 1.094 16 T CA 0.094 61.954 62.100 -0.400 0.000 1.088 16 T CB 0.488 69.049 68.868 -0.512 0.000 0.934 16 T HN 0.220 nan 8.240 nan 0.000 0.497 17 G N 1.026 109.778 108.800 -0.080 0.000 2.588 17 G HA2 0.467 4.427 3.960 -0.000 0.000 0.281 17 G HA3 0.467 4.427 3.960 -0.000 0.000 0.281 17 G C -0.428 174.474 174.900 0.004 0.000 1.236 17 G CA -1.184 43.901 45.100 -0.026 0.000 0.969 17 G HN 0.362 nan 8.290 nan 0.000 0.504 18 R N -0.045 120.461 120.500 0.011 0.000 2.502 18 R HA 0.075 4.415 4.340 -0.000 0.000 0.292 18 R C -0.060 176.249 176.300 0.014 0.000 0.998 18 R CA 0.405 56.516 56.100 0.019 0.000 1.056 18 R CB 0.458 30.768 30.300 0.017 0.000 0.939 18 R HN 0.353 nan 8.270 nan 0.000 0.411 19 R N 2.643 123.156 120.500 0.021 0.000 2.207 19 R HA 0.160 4.500 4.340 -0.000 0.000 0.334 19 R C -0.327 175.982 176.300 0.014 0.000 1.013 19 R CA -0.667 55.442 56.100 0.015 0.000 0.858 19 R CB 0.690 31.003 30.300 0.022 0.000 1.094 19 R HN 0.482 nan 8.270 nan 0.000 0.457 20 N N 1.431 120.137 118.700 0.009 0.000 2.525 20 N HA 0.153 4.893 4.740 -0.000 0.000 0.271 20 N C -0.046 175.467 175.510 0.006 0.000 1.194 20 N CA -0.128 52.932 53.050 0.017 0.000 0.964 20 N CB 0.995 39.497 38.487 0.025 0.000 1.126 20 N HN 0.607 nan 8.380 nan 0.000 0.452 21 A N 1.369 124.202 122.820 0.021 0.000 2.386 21 A HA 0.382 4.702 4.320 -0.000 0.000 0.246 21 A C 0.710 178.282 177.584 -0.019 0.000 1.089 21 A CA -0.490 51.554 52.037 0.012 0.000 0.790 21 A CB -0.116 18.905 19.000 0.034 0.000 1.042 21 A HN 0.739 nan 8.150 nan 0.000 0.497 22 I N -0.718 119.822 120.570 -0.049 0.000 2.677 22 I HA 0.669 4.839 4.170 -0.000 0.000 0.305 22 I C 0.061 176.120 176.117 -0.096 0.000 0.988 22 I CA -0.689 60.517 61.300 -0.157 0.000 1.260 22 I CB 1.235 39.167 38.000 -0.114 0.000 1.410 22 I HN 0.886 nan 8.210 nan 0.000 0.523 23 H N 0.000 119.071 119.070 0.001 0.000 2.539 23 H HA 0.000 4.556 4.556 0.000 0.000 0.296 23 H CA 0.000 56.048 56.048 0.001 0.000 1.023 23 H CB 0.000 29.762 29.762 0.001 0.000 1.292 23 H HN 0.000 nan 8.280 nan 0.000 0.496