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 2erz_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 0.000 174.757 174.700 0.096 0.000 1.109 5 T CA 0.000 62.151 62.100 0.086 0.000 1.349 5 T CB 0.000 68.944 68.868 0.126 0.000 0.612 6 T N 0.689 115.302 114.554 0.099 0.000 2.684 6 T HA -0.108 4.243 4.350 0.002 0.000 0.267 6 T C 1.413 176.204 174.700 0.151 0.000 1.036 6 T CA 2.147 64.305 62.100 0.098 0.000 1.148 6 T CB -0.741 68.171 68.868 0.073 0.000 0.863 6 T HN 0.665 nan 8.240 nan 0.000 0.436 7 Y N 2.403 122.747 120.300 0.073 0.000 2.114 7 Y HA -0.155 4.396 4.550 0.001 0.000 0.282 7 Y C 2.535 178.518 175.900 0.139 0.000 1.165 7 Y CA 1.059 59.230 58.100 0.118 0.000 1.148 7 Y CB -0.914 37.593 38.460 0.078 0.000 0.972 7 Y HN 0.184 nan 8.280 nan 0.000 0.504 8 A N 0.351 123.165 122.820 -0.009 0.000 1.883 8 A HA -0.225 4.096 4.320 0.002 0.000 0.217 8 A C 2.005 179.521 177.584 -0.113 0.000 1.186 8 A CA 2.086 54.056 52.037 -0.112 0.000 0.624 8 A CB -1.004 18.008 19.000 0.019 0.000 0.822 8 A HN 0.580 nan 8.150 nan 0.000 0.444 9 D N -1.087 119.300 120.400 -0.020 0.000 2.123 9 D HA -0.159 4.482 4.640 0.002 0.000 0.196 9 D C 1.616 177.914 176.300 -0.003 0.000 0.992 9 D CA 1.414 55.412 54.000 -0.003 0.000 0.833 9 D CB -0.487 40.336 40.800 0.038 0.000 0.954 9 D HN 0.468 nan 8.370 nan 0.000 0.455 10 F N 1.675 121.548 119.950 -0.130 0.000 2.102 10 F HA -0.149 4.379 4.527 0.001 0.000 0.298 10 F C 2.072 177.765 175.800 -0.179 0.000 1.105 10 F CA 0.894 58.816 58.000 -0.129 0.000 1.239 10 F CB -0.195 38.741 39.000 -0.107 0.000 0.991 10 F HN -0.164 nan 8.300 nan 0.000 0.474 11 I N 0.682 120.978 120.570 -0.457 0.000 2.454 11 I HA -0.201 3.970 4.170 0.002 0.000 0.254 11 I C 2.458 178.362 176.117 -0.354 0.000 1.156 11 I CA 1.390 62.382 61.300 -0.514 0.000 1.433 11 I CB -2.246 35.444 38.000 -0.516 0.000 1.082 11 I HN 0.274 nan 8.210 nan 0.000 0.432 12 A N 0.369 123.036 122.820 -0.256 0.000 2.238 12 A HA 0.058 4.379 4.320 0.002 0.000 0.210 12 A C 1.498 178.985 177.584 -0.162 0.000 1.179 12 A CA 0.387 52.322 52.037 -0.170 0.000 0.827 12 A CB -0.304 18.630 19.000 -0.109 0.000 0.856 12 A HN 0.480 nan 8.150 nan 0.000 0.488 13 S N -1.002 114.571 115.700 -0.212 0.000 2.608 13 S HA 0.416 4.888 4.470 0.002 0.000 0.261 13 S C 1.055 175.544 174.600 -0.185 0.000 1.314 13 S CA 0.135 58.236 58.200 -0.165 0.000 0.992 13 S CB 1.194 64.309 63.200 -0.141 0.000 0.935 13 S HN 0.544 nan 8.310 nan 0.000 0.564 14 G N -0.194 108.535 108.800 -0.118 0.000 3.233 14 G HA2 0.176 4.137 3.960 0.002 0.000 0.227 14 G HA3 0.176 4.137 3.960 0.002 0.000 0.227 14 G C 0.702 175.542 174.900 -0.099 0.000 1.175 14 G CA -0.561 44.478 45.100 -0.103 0.000 0.781 14 G HN 0.691 nan 8.290 nan 0.000 0.542 15 R N 0.436 120.863 120.500 -0.121 0.000 2.767 15 R HA 0.123 4.465 4.340 0.002 0.000 0.377 15 R C 1.506 177.747 176.300 -0.098 0.000 1.151 15 R CA 0.371 56.436 56.100 -0.059 0.000 1.046 15 R CB 0.334 30.655 30.300 0.035 0.000 1.404 15 R HN 0.302 nan 8.270 nan 0.000 0.580 16 T N -3.830 110.571 114.554 -0.254 0.000 3.044 16 T HA 0.131 4.482 4.350 0.002 0.000 0.250 16 T C 1.117 175.772 174.700 -0.075 0.000 1.081 16 T CA 0.016 61.937 62.100 -0.298 0.000 1.040 16 T CB 0.625 69.180 68.868 -0.522 0.000 0.962 16 T HN 0.189 nan 8.240 nan 0.000 0.506 17 G N 1.051 109.816 108.800 -0.058 0.000 2.543 17 G HA2 0.482 4.443 3.960 0.002 0.000 0.290 17 G HA3 0.482 4.443 3.960 0.002 0.000 0.290 17 G C -0.426 174.479 174.900 0.009 0.000 1.310 17 G CA -1.214 43.874 45.100 -0.021 0.000 1.025 17 G HN 0.348 nan 8.290 nan 0.000 0.502 18 R N 0.221 120.726 120.500 0.009 0.000 2.484 18 R HA 0.086 4.428 4.340 0.002 0.000 0.293 18 R C -0.137 176.170 176.300 0.011 0.000 1.023 18 R CA 0.289 56.398 56.100 0.016 0.000 1.037 18 R CB 0.534 30.840 30.300 0.011 0.000 0.951 18 R HN 0.372 nan 8.270 nan 0.000 0.418 19 R N 2.366 122.876 120.500 0.017 0.000 2.297 19 R HA 0.182 4.524 4.340 0.002 0.000 0.308 19 R C 0.040 176.338 176.300 -0.004 0.000 1.029 19 R CA -0.586 55.520 56.100 0.010 0.000 0.929 19 R CB 0.712 31.025 30.300 0.022 0.000 1.046 19 R HN 0.488 nan 8.270 nan 0.000 0.461 20 N N 1.010 119.700 118.700 -0.017 0.000 2.483 20 N HA 0.216 4.957 4.740 0.002 0.000 0.269 20 N C -0.288 175.189 175.510 -0.054 0.000 1.209 20 N CA -0.143 52.887 53.050 -0.033 0.000 0.969 20 N CB 1.271 39.733 38.487 -0.042 0.000 1.173 20 N HN 0.595 nan 8.380 nan 0.000 0.475 21 A N 0.870 123.648 122.820 -0.070 0.000 2.287 21 A HA 0.547 4.868 4.320 0.002 0.000 0.273 21 A C 0.331 177.803 177.584 -0.187 0.000 1.091 21 A CA -0.581 51.403 52.037 -0.089 0.000 0.817 21 A CB 0.045 19.010 19.000 -0.059 0.000 1.069 21 A HN 0.715 nan 8.150 nan 0.000 0.492 22 I N -1.213 119.252 120.570 -0.175 0.000 2.354 22 I HA 0.596 4.768 4.170 0.002 0.000 0.292 22 I C 0.279 176.270 176.117 -0.210 0.000 0.989 22 I CA -0.809 60.335 61.300 -0.261 0.000 1.188 22 I CB 1.298 39.225 38.000 -0.121 0.000 1.342 22 I HN 0.837 nan 8.210 nan 0.000 0.457 23 H N 4.307 123.379 119.070 0.004 0.000 2.279 23 H HA 0.164 4.721 4.556 0.002 0.000 0.327 23 H C 0.185 175.515 175.328 0.003 0.000 1.122 23 H CA 0.368 56.418 56.048 0.003 0.000 1.618 23 H CB -1.121 28.643 29.762 0.003 0.000 1.495 23 H HN 0.723 nan 8.280 nan 0.000 0.592 24 D N 0.000 120.635 120.400 0.392 0.000 0.000 24 D HA 0.000 4.641 4.640 0.002 0.000 0.000 24 D CA 0.000 54.109 54.000 0.181 0.000 0.000 24 D CB 0.000 40.893 40.800 0.155 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000