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 2jdv_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 0.000 174.756 174.700 0.093 0.000 1.109 5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 5 T CB 0.000 68.947 68.868 0.132 0.000 0.612 6 T N 0.507 115.120 114.554 0.098 0.000 2.746 6 T HA -0.093 4.257 4.350 0.001 0.000 0.267 6 T C 1.427 176.211 174.700 0.140 0.000 1.039 6 T CA 2.069 64.227 62.100 0.095 0.000 1.142 6 T CB -0.734 68.177 68.868 0.073 0.000 0.866 6 T HN 0.658 nan 8.240 nan 0.000 0.444 7 Y N 2.378 122.720 120.300 0.070 0.000 2.114 7 Y HA -0.192 4.358 4.550 -0.001 0.000 0.282 7 Y C 2.527 178.505 175.900 0.130 0.000 1.165 7 Y CA 1.201 59.366 58.100 0.109 0.000 1.148 7 Y CB -0.805 37.696 38.460 0.069 0.000 0.972 7 Y HN 0.182 nan 8.280 nan 0.000 0.504 8 A N 0.021 122.812 122.820 -0.049 0.000 1.933 8 A HA -0.173 4.148 4.320 0.001 0.000 0.218 8 A C 1.930 179.443 177.584 -0.118 0.000 1.175 8 A CA 1.872 53.825 52.037 -0.140 0.000 0.628 8 A CB -0.778 18.228 19.000 0.011 0.000 0.814 8 A HN 0.581 nan 8.150 nan 0.000 0.444 9 D N -1.087 119.296 120.400 -0.029 0.000 2.117 9 D HA -0.117 4.524 4.640 0.001 0.000 0.198 9 D C 1.591 177.890 176.300 -0.002 0.000 0.982 9 D CA 1.107 55.103 54.000 -0.007 0.000 0.828 9 D CB -0.420 40.400 40.800 0.033 0.000 0.967 9 D HN 0.451 nan 8.370 nan 0.000 0.464 10 F N 1.692 121.565 119.950 -0.129 0.000 2.075 10 F HA -0.151 4.376 4.527 0.000 0.000 0.297 10 F C 2.098 177.799 175.800 -0.165 0.000 1.113 10 F CA 0.992 58.917 58.000 -0.124 0.000 1.218 10 F CB -0.217 38.722 39.000 -0.102 0.000 0.984 10 F HN -0.161 nan 8.300 nan 0.000 0.472 11 I N 0.557 120.888 120.570 -0.399 0.000 2.454 11 I HA -0.203 3.968 4.170 0.001 0.000 0.254 11 I C 2.450 178.366 176.117 -0.335 0.000 1.156 11 I CA 1.405 62.427 61.300 -0.464 0.000 1.433 11 I CB -1.980 35.729 38.000 -0.485 0.000 1.082 11 I HN 0.267 nan 8.210 nan 0.000 0.432 12 A N 0.437 123.108 122.820 -0.248 0.000 2.178 12 A HA 0.025 4.346 4.320 0.001 0.000 0.211 12 A C 1.492 178.978 177.584 -0.163 0.000 1.157 12 A CA 0.419 52.356 52.037 -0.167 0.000 0.780 12 A CB -0.345 18.591 19.000 -0.107 0.000 0.828 12 A HN 0.492 nan 8.150 nan 0.000 0.476 13 S N -1.165 114.404 115.700 -0.218 0.000 2.624 13 S HA 0.416 4.886 4.470 0.001 0.000 0.263 13 S C 1.174 175.662 174.600 -0.188 0.000 1.287 13 S CA 0.070 58.165 58.200 -0.175 0.000 0.990 13 S CB 1.166 64.269 63.200 -0.160 0.000 0.950 13 S HN 0.519 nan 8.310 nan 0.000 0.561 14 G N -0.149 108.579 108.800 -0.120 0.000 2.848 14 G HA2 0.095 4.056 3.960 0.001 0.000 0.208 14 G HA3 0.095 4.056 3.960 0.001 0.000 0.208 14 G C 0.737 175.577 174.900 -0.100 0.000 1.152 14 G CA -0.390 44.651 45.100 -0.098 0.000 0.789 14 G HN 0.699 nan 8.290 nan 0.000 0.531 15 R N 0.401 120.820 120.500 -0.134 0.000 2.903 15 R HA 0.137 4.477 4.340 0.001 0.000 0.363 15 R C 1.260 177.481 176.300 -0.131 0.000 1.161 15 R CA 0.388 56.443 56.100 -0.075 0.000 1.109 15 R CB 0.324 30.637 30.300 0.021 0.000 1.399 15 R HN 0.291 nan 8.270 nan 0.000 0.587 16 T N -3.867 110.526 114.554 -0.268 0.000 3.044 16 T HA 0.133 4.483 4.350 0.001 0.000 0.250 16 T C 1.099 175.760 174.700 -0.064 0.000 1.081 16 T CA 0.074 61.990 62.100 -0.307 0.000 1.040 16 T CB 0.662 69.224 68.868 -0.509 0.000 0.962 16 T HN 0.217 nan 8.240 nan 0.000 0.506 17 G N 0.941 109.712 108.800 -0.048 0.000 2.543 17 G HA2 0.531 4.492 3.960 0.001 0.000 0.290 17 G HA3 0.531 4.492 3.960 0.001 0.000 0.290 17 G C -0.529 174.384 174.900 0.022 0.000 1.310 17 G CA -1.259 43.836 45.100 -0.007 0.000 1.025 17 G HN 0.381 nan 8.290 nan 0.000 0.502 18 R N -0.178 120.335 120.500 0.022 0.000 2.570 18 R HA 0.180 4.520 4.340 0.001 0.000 0.277 18 R C -0.166 176.150 176.300 0.027 0.000 1.039 18 R CA 0.315 56.433 56.100 0.029 0.000 1.065 18 R CB 0.576 30.890 30.300 0.023 0.000 0.964 18 R HN 0.357 nan 8.270 nan 0.000 0.428 19 R N 2.155 122.675 120.500 0.032 0.000 2.393 19 R HA 0.227 4.568 4.340 0.001 0.000 0.310 19 R C -0.346 175.966 176.300 0.020 0.000 0.968 19 R CA -0.786 55.331 56.100 0.029 0.000 0.867 19 R CB 0.972 31.294 30.300 0.036 0.000 1.124 19 R HN 0.493 nan 8.270 nan 0.000 0.450 20 N N 1.113 119.826 118.700 0.021 0.000 2.513 20 N HA 0.207 4.947 4.740 0.001 0.000 0.274 20 N C -0.218 175.280 175.510 -0.020 0.000 1.189 20 N CA -0.227 52.833 53.050 0.017 0.000 0.975 20 N CB 1.087 39.606 38.487 0.053 0.000 1.157 20 N HN 0.640 nan 8.380 nan 0.000 0.465 21 A N 1.229 124.012 122.820 -0.062 0.000 2.425 21 A HA 0.296 4.617 4.320 0.001 0.000 0.242 21 A C 0.802 178.238 177.584 -0.247 0.000 1.077 21 A CA -0.499 51.460 52.037 -0.130 0.000 0.781 21 A CB -0.177 18.736 19.000 -0.145 0.000 1.020 21 A HN 0.734 nan 8.150 nan 0.000 0.494 22 I N -0.504 119.934 120.570 -0.220 0.000 2.662 22 I HA 0.465 4.636 4.170 0.001 0.000 0.291 22 I C -0.650 175.245 176.117 -0.370 0.000 1.046 22 I CA -0.356 60.825 61.300 -0.199 0.000 1.361 22 I CB 0.718 38.674 38.000 -0.073 0.000 1.429 22 I HN 0.587 nan 8.210 nan 0.000 0.558 23 H N 4.460 123.533 119.070 0.004 0.000 2.609 23 H HA 0.454 5.011 4.556 0.002 0.000 0.344 23 H C -1.228 174.101 175.328 0.003 0.000 1.040 23 H CA -0.646 55.404 56.048 0.003 0.000 1.216 23 H CB 1.770 31.533 29.762 0.002 0.000 1.529 23 H HN 0.745 nan 8.280 nan 0.000 0.519 24 D N 0.000 120.465 120.400 0.108 0.000 0.000 24 D HA 0.000 4.641 4.640 0.001 0.000 0.000 24 D CA 0.000 54.040 54.000 0.066 0.000 0.000 24 D CB 0.000 40.822 40.800 0.036 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000